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+12,12326.8,0.9896590360079646,420,20,1,1,nan,395.01171875,-128.1012725830078,-0.7215020656585693 +28,19243.7,0.9775795756327671,880,20,1,1,nan,695.4138793945312,-138.5965576171875,-1.5852093696594238 +26,21725.3,0.978531169880132,860,20,1,0,nan,492.027099609375,-138.6820068359375,-1.5310364961624146 diff --git a/soup/full20/high/runs/posttrain/pathb_candidates.csv b/soup/full20/high/runs/posttrain/pathb_candidates.csv new file mode 100644 index 0000000000000000000000000000000000000000..ca9bd72be6463c44aff0117b213383ff38d1ffb7 --- /dev/null +++ b/soup/full20/high/runs/posttrain/pathb_candidates.csv @@ -0,0 +1,175 @@ +ep,tag,mutations,mut_seq,strategy,fitness,q,survived,ph,temp +0,soup_denovo133_s20,36:G>C;38:P>H,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGCEHGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,12.489,0.624,1,2.0,309.745 +0,soup_denovo105_s20,25:R>N;26:E>N,VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK,aggressive,10.226,0.511,1,2.0,299.34 +0,soup_denovo105_s20,10:K>W;34:R>I,VVTSSTGVTWREADEREAPKRKARREERDEAARITSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK,aggressive,12.67,0.633,1,2.0,299.34 +0,soup_denovo183_s20,24:D>H;37:G>H,RSAVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,10.95,0.548,1,10.0,291.311 +0,soup_denovo135_s20,38:E>M;39:V>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGMMPASTVSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,aggressive,12.398,0.62,1,2.0,274.177 +0,soup_denovo135_s20,37:G>M;44:V>S,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPMEVPASTSSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,aggressive,11.855,0.593,1,2.0,274.177 +0,soup_denovo183_s20,25:G>L;26:A>L;27:E>I,RSAVDVPSTVRGSPTDADSDEGEDLLIPDDVRPERRGAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,11.312,0.566,1,10.0,291.311 +0,soup_denovo135_s20,38:E>M;66:K>M;67:T>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGMVPASTVSPGREASTPTRPGPDSTPADVMMTESSTVGAKGATP,aggressive,13.303,0.665,1,2.0,274.177 +1,soup_denovo133_s20,6:A>C;37:E>C;38:H>C,SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,13.756,0.688,1,4.0,318.789 +0,soup_denovo135_s20,42:S>M;43:T>M;44:V>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPAMMMSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,aggressive,11.765,0.588,1,2.0,274.177 +0,soup_denovo135_s20,44:V>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTMSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,aggressive,12.127,0.606,1,2.0,274.177 +2,soup_denovo103_s20,70:G>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,11.946,0.597,1,2.897,260.0 +1,soup_denovo105_s20,72:R>C;73:D>C;74:V>C,VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,13.394,0.67,1,2.0,294.3 +1,soup_denovo183_s20,1:R>V;3:A>Y,VSYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,12.851,0.643,1,10.0,296.189 +1,soup_denovo135_s20,32:V>M;63:A>S,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMRVTPGMMPASTVSPGREASTPTRPGPDSTPSDVKTTESSTVGAKGATP,aggressive,12.398,0.62,1,4.0,271.954 +9,soup_denovo101_s20,36:T>C,RTTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,conservative,12.489,0.624,1,8.0,274.593 +2,soup_denovo135_s20,33:R>S;62:P>S,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGMMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTVGAKGATP,aggressive,12.67,0.633,1,10.0,273.181 +9,soup_denovo101_s20,5:A>K,RTTRKSSVTEAGDETEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,conservative,11.946,0.597,1,8.0,274.593 +2,soup_denovo135_s20,42:S>M;44:V>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMRVTPGMMPAMTMSPGREASTPTRPGPDSTPSDVKTTESSTVGAKGATP,aggressive,12.308,0.615,1,10.0,273.181 +6,soup_denovo133_s20,32:D>C;75:T>C;76:D>F,SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKCPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,13.032,0.652,1,6.0,322.551 +2,soup_denovo135_s20,43:T>M;44:V>M;45:S>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMRVTPGMMPASMMMPGREASTPTRPGPDSTPSDVKTTESSTVGAKGATP,aggressive,13.122,0.656,1,10.0,273.181 +6,soup_denovo133_s20,39:G>C;40:E>C,SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,13.122,0.656,1,6.0,322.551 +2,soup_denovo135_s20,37:G>K;73:V>K,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMRVTPKMMPASTVSPGREASTPTRPGPDSTPSDVKTTESSTKGAKGATP,aggressive,13.846,0.692,1,10.0,273.181 +6,soup_denovo133_s20,2:V>H,SHDPSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,conservative,12.67,0.633,1,6.0,322.551 +2,soup_denovo135_s20,42:S>M;43:T>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMRVTPGMMPAMMVSPGREASTPTRPGPDSTPSDVKTTESSTVGAKGATP,aggressive,12.579,0.629,1,10.0,273.181 +10,soup_denovo101_s20,15:T>C;32:G>C;72:T>C,RTTRASSVTEAGDECEPGRGRPEGTDVDDGSCKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAACGKVDAKGV,aggressive,13.213,0.661,1,10.0,290.304 +7,soup_denovo133_s20,39:G>C;40:E>C,SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,13.032,0.652,1,3.457,324.465 +3,soup_denovo135_s20,38:M>Y;73:V>K,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,13.665,0.683,1,3.165,269.9 +3,soup_denovo135_s20,43:T>M;44:V>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGMMPASMMSPGREASTPTRPGPDSTSSDVKTTESSTVGAKGATP,aggressive,12.308,0.615,1,3.165,269.9 +7,soup_denovo133_s20,2:V>H;3:D>H;11:P>H,SHHPSCKDVAHSTDGDAGAVDVASPTKKGSKCPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,13.213,0.661,1,3.457,324.465 +7,soup_denovo133_s20,20:V>H,SVDPSCKDVAPSTDGDAGAHDVASPTKKGSKCPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,11.855,0.593,1,3.457,324.465 +3,soup_denovo135_s20,42:S>M;43:T>M;44:V>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGMMPAMMMSPGREASTPTRPGPDSTSSDVKTTESSTVGAKGATP,aggressive,12.489,0.624,1,3.165,269.9 +7,soup_denovo133_s20,3:D>H;10:A>H;11:P>H,SVHPSCKDVHHSTDGDAGAVDVASPTKKGSKCPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,13.394,0.67,1,3.457,324.465 +8,soup_denovo108_s20,30:S>D;49:T>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,11.493,0.575,1,8.0,291.75 +7,soup_denovo133_s20,2:V>H;3:D>H;4:P>H,SHHHSCKDVAPSTDGDAGAVDVASPTKKGSKCPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,13.032,0.652,1,3.457,324.465 +8,soup_denovo105_s20,33:R>I;34:R>I;41:A>I,VVTSSTGVTKREADEREAPKRKARNNERDEAAIITSGATVISGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,13.122,0.656,1,5.026,317.509 +8,soup_denovo133_s20,10:A>H,SVDPSCKDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,conservative,12.851,0.643,1,2.866,330.0 +13,soup_denovo109_s20,20:T>D;22:G>D,PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,11.584,0.579,1,2.115,260.0 +5,soup_denovo135_s20,43:T>M;44:V>M;45:S>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASMMMPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,12.036,0.602,1,2.0,270.725 +5,soup_denovo135_s20,37:G>K;61:T>S,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASTVSPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP,aggressive,13.937,0.697,1,2.0,270.725 +9,soup_denovo105_s20,36:S>D;37:G>D,VVTSSTGVTKREADEREAPKRKARNNERDEAAIITDDATVISGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,11.312,0.566,1,10.0,314.485 +28,soup_denovo183_s20,38:A>H,VSYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHHETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,11.946,0.597,1,9.91,330.0 +17,soup_denovo103_s20,36:T>Y,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,12.127,0.606,1,2.0,330.0 +10,soup_denovo133_s20,7:K>C,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,12.76,0.638,1,2.0,329.675 +6,soup_denovo135_s20,37:G>K;61:T>S,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP,aggressive,13.575,0.679,1,4.0,312.835 +6,soup_denovo135_s20,37:G>K,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,12.217,0.611,1,4.0,312.835 +14,soup_denovo133_s20,40:C>W,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCWAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,12.398,0.62,1,2.0,330.0 +29,soup_denovo183_s20,40:T>N;54:S>N,VSYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHHENKATGASDEPVDKSNTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,12.036,0.602,1,2.0,330.0 +14,soup_denovo133_s20,78:K>W;79:S>W,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRWWR,aggressive,11.584,0.579,1,2.0,330.0 +7,soup_denovo135_s20,2:V>Y,SYADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP,aggressive,11.855,0.593,1,3.386,267.116 +15,soup_denovo133_s20,40:W>C,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,12.489,0.624,1,2.0,330.0 +22,soup_denovo103_s20,8:P>D,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,12.308,0.615,1,10.0,330.0 +15,soup_denovo133_s20,79:S>W;80:R>W,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCWAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKWW,aggressive,13.665,0.683,1,2.0,330.0 +15,soup_denovo133_s20,6:C>G;40:W>C,SVDPSGCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,12.67,0.633,1,2.0,330.0 +15,soup_denovo133_s20,40:W>C,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,13.394,0.67,1,2.0,330.0 +0,soup_denovo25_s20,38:K>M,VPDGKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,conservative,12.217,0.611,1,10.0,298.828 +0,soup_denovo106_s20,40:G>F,RARAARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDAAGPSRAREASDRAGRVRVTPPTS,conservative,13.032,0.652,1,2.0,314.688 +9,soup_denovo135_s20,31:K>I;68:T>K,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,aggressive,12.308,0.615,1,2.0,269.025 +20,soup_denovo108_s20,14:D>T,KPAEDSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,12.941,0.647,1,2.0,329.914 +10,soup_denovo135_s20,32:M>I,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIISVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,aggressive,13.122,0.656,1,6.0,284.25 +1,soup_denovo106_s20,57:A>S,RARAARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,13.303,0.665,1,2.0,320.464 +10,soup_denovo135_s20,34:V>S,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIMSSTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,aggressive,12.76,0.638,1,6.0,284.25 +18,soup_denovo133_s20,2:V>E;18:G>E;19:A>E,SEDPSCCDVHPSTDGDAEEVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,13.032,0.652,1,10.0,317.873 +11,soup_denovo135_s20,38:Y>K,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,conservative,12.036,0.602,1,4.483,260.0 +18,soup_denovo133_s20,13:T>G;14:D>G,SVDPSCCDVHPSGGGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,12.76,0.638,1,10.0,317.873 +29,soup_denovo103_s20,38:T>D,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVDRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,aggressive,12.398,0.62,1,10.0,330.0 +4,soup_denovo106_s20,4:A>F,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,12.941,0.647,1,9.637,330.0 +12,soup_denovo135_s20,5:A>K;7:A>K,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,aggressive,12.036,0.602,1,2.0,260.0 +20,soup_denovo133_s20,41:A>C,SEDPSCCDVHPSTDGDAEEVDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,13.122,0.656,1,2.0,330.0 +22,soup_denovo133_s20,20:V>G;70:A>G,SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRCFRKSR,aggressive,12.398,0.62,1,2.0,330.0 +22,soup_denovo133_s20,53:A>F,SEDPSCCDVHPSTDGDAEEVDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPFAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,12.941,0.647,1,2.0,330.0 +14,soup_denovo135_s20,65:V>M;66:K>M;67:T>M,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDMMMKESSTKGAKGATP,aggressive,13.484,0.674,1,2.0,260.0 +5,soup_denovo12_s20,32:A>L,VVETTASVDRREVRRPETDAKDPDKESERRSLDRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,12.76,0.638,1,4.0,260.0 +24,soup_denovo133_s20,38:C>W,SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCWCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRCFRKSR,aggressive,12.851,0.643,1,2.0,330.0 +24,soup_denovo133_s20,39:C>W;40:C>W,SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCCWWCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRCFRKSR,aggressive,13.575,0.679,1,2.0,330.0 +15,soup_denovo135_s20,35:T>S,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPKKMPASMMMPGREASTPTRPGPDSSSSDMMMKESSTKGAKGATP,conservative,12.036,0.602,1,2.0,260.0 +5,soup_denovo107_s20,42:E>S,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,12.76,0.638,1,2.0,330.0 +27,soup_denovo133_s20,38:W>C,SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRCFRKSR,aggressive,13.032,0.652,1,2.0,326.513 +0,soup_denovo137_s20,78:D>N,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,13.213,0.661,1,2.0,263.182 +7,soup_denovo152_s20,4:S>L,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,12.127,0.606,1,5.135,328.61 +17,soup_denovo135_s20,68:K>M,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPKKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP,aggressive,12.036,0.602,1,2.0,260.0 +0,soup_denovo155_s20,66:V>H,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKHERRDPKDTAATGPT,conservative,12.217,0.611,1,2.0,319.185 +6,soup_denovo107_s20,40:K>E,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,13.756,0.688,1,2.0,330.0 +8,soup_denovo152_s20,39:A>I,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,12.036,0.602,1,6.046,267.675 +1,soup_denovo155_s20,67:E>H,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,12.67,0.633,1,2.0,322.08 +21,soup_denovo135_s20,37:K>M,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPMKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP,aggressive,11.674,0.584,1,2.0,260.0 +2,soup_denovo137_s20,33:T>N,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,13.303,0.665,1,4.471,260.0 +2,soup_denovo155_s20,19:P>Q;52:P>Q,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,aggressive,12.851,0.643,1,2.0,324.154 +2,soup_denovo155_s20,39:E>M,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKMVPATPPAAVKGSPVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,13.303,0.665,1,2.0,324.154 +25,soup_denovo135_s20,31:I>M;32:I>M,SYADKAKGASRPPGDTTGGGTPVKPPGAPEMMSVSPMKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP,aggressive,12.76,0.638,1,2.0,260.0 +3,soup_denovo137_s20,8:V>F,VVRDKEPFKRASSDSESGPVDKSVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,12.489,0.624,1,2.0,260.0 +1,soup_denovo146_s20,42:G>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,12.579,0.629,1,2.0,303.712 +10,soup_denovo152_s20,3:D>R;38:S>I,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,12.398,0.62,1,5.529,323.855 +21,soup_denovo106_s20,3:R>F;29:E>F,RAFFARKGPDSVRVDDASKSTKPRTEVPFTDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,aggressive,13.394,0.67,1,2.0,330.0 +4,soup_denovo137_s20,23:S>I,VVRDKEPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,11.674,0.584,1,7.295,260.0 +11,soup_denovo152_s20,74:G>R,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADERTRRAAP,aggressive,12.579,0.629,1,2.0,312.871 +24,soup_denovo106_s20,35:K>F,RAFFARKGPDSVRVDDASKSTKPRTEVPFTDARPFTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,12.308,0.615,1,2.0,330.0 +5,soup_denovo137_s20,6:E>F,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,11.855,0.593,1,2.0,294.152 +12,soup_denovo107_s20,39:S>E;74:G>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPEEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,14.48,0.724,1,6.811,330.0 +12,soup_denovo152_s20,63:E>Y,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGAVVADERTRRAAP,aggressive,12.67,0.633,1,6.299,282.476 +12,soup_denovo107_s20,39:S>Q,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPQEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,12.76,0.638,1,6.811,330.0 +12,soup_denovo107_s20,39:S>E,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPEEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,13.303,0.665,1,6.811,330.0 +7,soup_denovo155_s20,45:P>F,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPFAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,12.217,0.611,1,2.0,320.228 +13,soup_denovo107_s20,12:P>S;13:P>S;43:E>S,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEEASSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,13.213,0.661,1,10.0,330.0 +8,soup_denovo155_s20,45:F>P,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,11.855,0.593,1,9.238,298.545 +15,soup_denovo152_s20,73:E>R,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGAVVADRRTRRAAP,aggressive,12.579,0.629,1,3.549,326.185 +0,soup_denovo129_s20,6:D>E,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,11.674,0.584,1,2.0,292.872 +0,soup_denovo17_s20,41:K>R,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,12.398,0.62,1,2.671,282.381 +0,soup_denovo17_s20,2:A>Y,GYKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDKPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,12.308,0.615,1,2.671,282.381 +4,soup_denovo132_s20,34:A>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSGRDRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,conservative,12.941,0.647,1,2.0,326.332 +14,soup_denovo107_s20,41:A>E,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,13.213,0.661,1,6.0,330.0 +14,soup_denovo107_s20,39:E>H,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPHEASSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,13.032,0.652,1,6.0,330.0 +15,soup_denovo107_s20,40:E>S,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPESESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,conservative,12.579,0.629,1,5.91,330.0 +12,soup_denovo155_s20,68:R>H,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHHRDPKDTAATGPT,aggressive,12.579,0.629,1,4.0,330.0 +6,soup_denovo132_s20,1:K>A;2:K>F;46:R>A,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSGADRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,13.032,0.652,1,2.0,317.353 +0,soup_denovo3_s20,36:S>R;37:K>R,DKPKESSTSKAEVRATKVVTSSRGVDKGEEGEPEDRRAVKVPDRSRPSEGATPSARTSVRSKVDRADDTTTEPSTADTVV,aggressive,11.584,0.579,1,10.0,313.087 +0,soup_denovo3_s20,37:K>R;38:A>R;39:V>R,DKPKESSTSKAEVRATKVVTSSRGVDKGEEGEPEDSRRRKVPDRSRPSEGATPSARTSVRSKVDRADDTTTEPSTADTVV,aggressive,12.127,0.606,1,10.0,313.087 +16,soup_denovo107_s20,40:S>Q,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,13.756,0.688,1,5.449,330.0 +14,soup_denovo137_s20,9:K>F,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,13.394,0.67,1,2.0,260.0 +0,soup_denovo3_s20,39:V>R,DKPKESSTSKAEVRATKVVTSSRGVDKGEEGEPEDSKARKVPDRSRPSEGATPSARTSVRSKVDRADDTTTEPSTADTVV,aggressive,12.308,0.615,1,10.0,313.087 +16,soup_denovo107_s20,27:V>C,RKSGDRVEPPESSESARPESGEKRSRCVKETAGSEEKPESESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,11.403,0.57,1,5.449,330.0 +0,soup_denovo3_s20,38:A>P;39:V>R;60:R>W,DKPKESSTSKAEVRATKVVTSSRGVDKGEEGEPEDSKPRKVPDRSRPSEGATPSARTSVWSKVDRADDTTTEPSTADTVV,aggressive,13.665,0.683,1,10.0,313.087 +26,soup_denovo152_s20,13:V>R,SGRLKKSPGVPKRVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGAVVADRRTRRAAP,aggressive,11.674,0.584,1,2.0,330.0 +16,soup_denovo107_s20,6:R>E;40:S>E,RKSGDEVEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,12.308,0.615,1,5.449,330.0 +15,soup_denovo137_s20,38:V>N,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,13.394,0.67,1,6.0,260.0 +17,soup_denovo107_s20,6:R>E,RKSGDEVEPPESSESARPESGEKRSRVVKETAGSEEKPEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,12.217,0.611,1,3.02,324.201 +7,soup_denovo132_s20,43:V>K;57:D>K,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGADRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,12.941,0.647,1,6.637,301.359 +12,soup_denovo146_s20,61:A>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,conservative,13.213,0.661,1,2.0,328.89 +7,soup_denovo129_s20,62:R>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRDDKAPGRAGDPPTVKVRTP,aggressive,12.127,0.606,1,2.0,267.401 +16,soup_denovo137_s20,79:K>N,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,12.127,0.606,1,2.0,260.0 +19,soup_denovo155_s20,67:H>F,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,12.67,0.633,1,4.344,330.0 +18,soup_denovo107_s20,7:V>E;72:G>E,RKSGDEEEPPESSESARPESGEKRSRVVKETAGSEEKPEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,13.484,0.674,1,4.727,330.0 +6,soup_denovo17_s20,72:G>Y,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR,conservative,12.036,0.602,1,2.0,260.0 +18,soup_denovo107_s20,40:Q>E,RKSGDEVEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,conservative,13.484,0.674,1,4.727,330.0 +9,soup_denovo132_s20,1:A>F;46:A>F,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,13.122,0.656,1,10.0,320.091 +19,soup_denovo155_s20,19:Q>P,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHHRDPKDTAATGPT,conservative,13.032,0.652,1,4.344,330.0 +18,soup_denovo107_s20,38:P>E,RKSGDEVEPPESSESARPESGEKRSRVVKETAGSEEKEEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,12.76,0.638,1,4.727,330.0 +18,soup_denovo107_s20,40:Q>E,RKSGDEVEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,conservative,12.579,0.629,1,4.727,330.0 +7,soup_denovo17_s20,40:D>E,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPERPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR,conservative,12.398,0.62,1,8.0,273.645 +0,soup_denovo127_s20,43:V>Q,KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAKRQEVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,conservative,12.217,0.611,1,2.0,303.038 +19,soup_denovo107_s20,40:Q>E,RKSGDEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,12.76,0.638,1,4.0,330.0 +0,soup_denovo127_s20,41:K>Q;47:S>Q;48:R>Q,KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAQRVEVSQQGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,12.036,0.602,1,2.0,303.038 +21,soup_denovo155_s20,23:R>F,AKDEPDAVVETPGSPERGQSTVFTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,11.493,0.575,1,2.0,328.774 +0,soup_denovo127_s20,43:V>N,KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAKRNEVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,conservative,11.946,0.597,1,2.0,303.038 +22,soup_denovo137_s20,13:S>N,VVRDKFPFFRASNDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,12.127,0.606,1,2.0,260.0 +22,soup_denovo137_s20,7:P>F,VVRDKFFFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,13.032,0.652,1,2.0,260.0 +9,soup_denovo17_s20,40:E>R,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR,conservative,11.946,0.597,1,4.0,319.948 +20,soup_denovo107_s20,5:D>E,RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,11.946,0.597,1,2.0,330.0 +22,soup_denovo155_s20,8:V>L,AKDEPDALVETPGSPERGQSTVFTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,12.217,0.611,1,2.0,330.0 +9,soup_denovo17_s20,40:E>R,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR,conservative,12.67,0.633,1,4.0,319.948 +1,soup_denovo127_s20,16:E>N;43:Q>N;44:E>N,KKEEAGTSPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRNNVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,13.032,0.652,1,2.64,290.692 +4,soup_denovo171_s20,31:R>P,VAESGVRKPRVRRATADPDVKPTAAKVPRRPVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,12.308,0.615,1,2.29,260.0 +20,soup_denovo107_s20,42:S>E,RKSGDEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEEESKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,12.851,0.643,1,2.0,330.0 +1,soup_denovo127_s20,43:Q>N;44:E>N,KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAKRNNVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,12.398,0.62,1,2.64,290.692 +0,soup_denovo6_s20,43:A>K,REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDPKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,12.76,0.638,1,3.054,287.146 +23,soup_denovo137_s20,35:R>N,VVRDKFPFFRASNDSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,13.665,0.683,1,2.0,260.0 +1,soup_denovo6_s20,42:P>K,REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDKKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,13.032,0.652,1,4.124,292.455 +10,soup_denovo17_s20,52:A>Y,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEYSRPRSSATKESRDRDTTVPYTPGERRDR,conservative,10.588,0.529,1,5.536,330.0 +1,soup_denovo6_s20,12:G>F;60:T>F,REKDKVDKKGAFKDSKRVDREAKSTKPTRKSSPKERVTARDPKDGSKVVTAAVSSSGPDFRAVPAEDPTPDSRTTSSEPV,aggressive,12.036,0.602,1,4.124,292.455 +1,soup_denovo6_s20,42:P>K;44:D>K,REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDKKKGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,12.941,0.647,1,4.124,292.455 +11,soup_denovo17_s20,73:T>Y,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEYSRPRSSATKESRDRDTTVPYYPGERRDR,conservative,12.489,0.624,1,2.0,283.401 +7,soup_denovo171_s20,9:P>R;31:P>D,VAESGVRKRRVRRATADPDVKPTAAKVPRRDVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,12.851,0.643,1,4.0,260.0 +2,soup_denovo6_s20,41:D>K,REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARKKKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,12.489,0.624,1,8.069,281.847 +27,soup_denovo155_s20,24:T>F,AKDEPDALVETPGSPERGQSTVFFGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,12.851,0.643,1,2.0,330.0 +14,soup_denovo132_s20,42:R>K;44:S>K,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVKKKGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,12.308,0.615,1,2.0,263.856 +2,soup_denovo6_s20,44:D>K,REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDKKKGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,12.489,0.624,1,8.069,281.847 +2,soup_denovo6_s20,12:G>F;13:K>F;80:V>F,REKDKVDKKGAFFDSKRVDREAKSTKPTRKSSPKERVTARDKKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPF,aggressive,12.67,0.633,1,8.069,281.847 +2,soup_denovo6_s20,34:K>H,REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPHERVTARDKKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,12.76,0.638,1,8.069,281.847 +15,soup_denovo132_s20,39:R>K;72:R>K,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRAKTVKKKGFDRADGTKSDVKASKGGPEKRGRSSPKASDVVKRS,aggressive,13.665,0.683,1,2.0,296.503 +12,soup_denovo17_s20,49:T>R,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPREEYSRPRSSATKESRDRDTTVPYYPGERRDR,conservative,11.312,0.566,1,7.245,299.494 +8,soup_denovo171_s20,29:R>D;30:R>D;31:D>R,VAESGVRKRRVRRATADPDVKPTAAKVPDDRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,12.127,0.606,1,6.393,286.294 +28,soup_denovo137_s20,14:D>N,VVRDKFPFFRASNNSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,14.027,0.701,1,2.0,260.0 +28,soup_denovo155_s20,23:F>H,AKDEPDALVETPGSPERGQSTVHFGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,12.941,0.647,1,2.0,330.0 +8,soup_denovo171_s20,18:P>R;19:D>R;31:D>R,VAESGVRKRRVRRATADRRVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,12.67,0.633,1,6.393,286.294 diff --git a/soup/full20/high/runs/posttrain/pathb_candidates_failures.csv b/soup/full20/high/runs/posttrain/pathb_candidates_failures.csv new file mode 100644 index 0000000000000000000000000000000000000000..1ddfdcc4d9f831c2a4ebf7675e2ca3da91fbeeb8 --- /dev/null +++ b/soup/full20/high/runs/posttrain/pathb_candidates_failures.csv @@ -0,0 +1,1246 @@ +ep,tag,mutations,mut_seq,strategy,reason +0,soup_denovo133_s20,32:D>F;75:T>C,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKFPDGGEPGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=253K, U=1.058e8)" +0,soup_denovo103_s20,63:E>C;65:K>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPCKCREVVGKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=190K, U=1.112e8)" +0,soup_denovo108_s20,31:V>D;33:V>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSDEDARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=212K, U=1.092e8)" +0,soup_denovo133_s20,76:D>C,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTCRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=216K, U=1.146e8)" +0,soup_denovo105_s20,55:G>N;57:G>N,VVTSSTGVTKREADEREAPKRKARREERDEAARRTSGATVASGVDASDSGGPVTNVNRDKEKRPDERGAKGRDVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 282/400 (T=288K, U=1.013e8)" +0,soup_denovo103_s20,76:G>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVGKDVPDQSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=194K, U=1.178e8)" +0,soup_denovo109_s20,9:R>Q,PDPSASGTQRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=209K, U=1.007e8)" +0,soup_denovo115_s20,73:D>A;76:E>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVAASAAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=229K, U=1.020e8)" +0,soup_denovo108_s20,75:S>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTQSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=229K, U=1.042e8)" +0,soup_denovo101_s20,5:A>C;15:T>C,RTTRCSSVTEAGDECEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=198K, U=1.134e8)" +0,soup_denovo133_s20,3:D>G;4:P>F,SVGFSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=259K, U=1.185e8)" +0,soup_denovo105_s20,73:D>C,VVTSSTGVTKREADEREAPKRKARREERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRCVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=215K, U=1.029e8)" +0,soup_denovo103_s20,35:V>Y,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSYTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVGKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=202K, U=1.079e8)" +0,soup_denovo104_s20,40:P>Y,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPYPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=189K, U=1.263e8)" +0,soup_denovo109_s20,7:G>Q,PDPSASQTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=223K, U=1.121e8)" +0,soup_denovo115_s20,70:K>A;76:E>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAADVDASAAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=201K, U=1.020e8)" +0,soup_denovo108_s20,49:T>D;50:K>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKDDKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=223K, U=1.057e8)" +0,soup_denovo101_s20,54:G>Q,RTTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKQDSAEAGKTTSEPKASAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=240K, U=1.001e8)" +0,soup_denovo103_s20,70:G>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=201K, U=1.139e8)" +0,soup_denovo115_s20,70:K>A;71:D>A;72:V>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAAAADASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=217K, U=1.114e8)" +0,soup_denovo109_s20,7:G>I,PDPSASITRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=203K, U=1.052e8)" +0,soup_denovo108_s20,64:T>F,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKREFPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=205K, U=1.071e8)" +0,soup_denovo104_s20,69:E>R,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPRSKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=184K, U=1.232e8)" +0,soup_denovo101_s20,2:T>C,RCTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=193K, U=1.177e8)" +0,soup_denovo103_s20,70:G>Q;71:K>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQQDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=226K, U=1.078e8)" +0,soup_denovo133_s20,75:T>C;76:D>C;77:R>C,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCCCKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=241K, U=1.090e8)" +0,soup_denovo109_s20,80:R>K,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=209K, U=1.124e8)" +0,soup_denovo104_s20,65:K>H,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEHSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=183K, U=1.086e8)" +0,soup_denovo108_s20,31:V>D;32:E>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSDDVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=219K, U=1.077e8)" +0,soup_denovo115_s20,76:E>I;77:A>I;78:E>I,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASIIIRT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 259/400 (T=282K, U=1.123e8)" +0,soup_denovo101_s20,2:T>C;3:T>C;4:R>C,RCCCASSVTEAGDETEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=194K, U=1.007e8)" +0,soup_denovo103_s20,38:T>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVQRGVSVPTKATKRADESVGTRGSSPEKKREVVGKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=225K, U=1.013e8)" +0,soup_denovo104_s20,41:P>Q;48:E>Q,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPQKEAGSAQAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=195K, U=1.011e8)" +0,soup_denovo109_s20,59:K>Y,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDYTKSGVDDRDREVKTDPVPDGR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=194K, U=1.037e8)" +0,soup_denovo108_s20,32:E>D;33:V>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVDDARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=217K, U=1.026e8)" +0,soup_denovo115_s20,66:G>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTADRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 129/400 (T=191K, U=1.032e8)" +0,soup_denovo135_s20,69:E>R,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTRSSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=196K, U=1.164e8)" +0,soup_denovo133_s20,38:P>Q,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEQGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 328/400 (T=310K, U=1.011e8)" +0,soup_denovo101_s20,24:G>R;78:K>R;79:G>R,RTTRASSVTEAGDETEPGRGRPERTDVDDGSGKRPTTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDARRV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=232K, U=1.003e8)" +0,soup_denovo103_s20,62:P>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSCEKKREVVGKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=185K, U=1.071e8)" +0,soup_denovo108_s20,19:V>E,KPAEDSGRTSTGRDAEEDESGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=189K, U=1.191e8)" +0,soup_denovo104_s20,69:E>Y,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPYSKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=179K, U=1.035e8)" +0,soup_denovo109_s20,21:D>I,PDPSASGTRRDGSEEPGDPTIGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=194K, U=1.051e8)" +0,soup_denovo105_s20,33:R>I;34:R>I;54:T>I,VVTSSTGVTKREADEREAPKRKARREERDEAAIITSGATVASGVDASDSGGPVIGVGRDKEKRPDERGAKGRDVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 324/400 (T=299K, U=1.074e8)" +0,soup_denovo183_s20,1:R>Y,YSAVDVPSTVRGSPTDADSDEGEDGAEPDDVRPERRGAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=216K, U=1.144e8)" +0,soup_denovo135_s20,37:G>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPMEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=214K, U=1.049e8)" +0,soup_denovo115_s20,42:P>T,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTTRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=258K, U=1.066e8)" +0,soup_denovo103_s20,46:K>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTQATKRADESVGTRGSSPEKKREVVGKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=203K, U=1.152e8)" +0,soup_denovo101_s20,3:T>C,RTCRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=196K, U=1.012e8)" +0,soup_denovo108_s20,38:A>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEDDDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=205K, U=1.004e8)" +0,soup_denovo104_s20,56:R>P,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRPDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=175K, U=1.049e8)" +0,soup_denovo109_s20,6:S>Q;8:T>Q,PDPSAQGQRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=207K, U=1.134e8)" +0,soup_denovo183_s20,1:R>Y;2:S>Y,YYAVDVPSTVRGSPTDADSDEGEDGAEPDDVRPERRGAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=225K, U=1.045e8)" +0,soup_denovo105_s20,68:G>N,VVTSSTGVTKREADEREAPKRKARREERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERNAKGRDVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=231K, U=1.052e8)" +0,soup_denovo104_s20,27:R>H,KRADEDDASAPVEDSEPEPKDKPGSAHSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=187K, U=1.068e8)" +0,soup_denovo109_s20,46:A>K,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAKKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=195K, U=1.144e8)" +0,soup_denovo183_s20,18:D>L;19:S>L,RSAVDVPSTVRGSPTDALLDEGEDGAEPDDVRPERRGAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=216K, U=1.015e8)" +0,soup_denovo105_s20,25:R>N;26:E>N;27:E>N,VVTSSTGVTKREADEREAPKRKARNNNRDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=250K, U=1.054e8)" +1,soup_denovo108_s20,75:S>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTQSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.038e8)" +1,soup_denovo108_s20,49:T>D;50:K>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKDDKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.116e8)" +0,soup_denovo105_s20,25:R>N,VVTSSTGVTKREADEREAPKRKARNEERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=211K, U=1.067e8)" +1,soup_denovo108_s20,19:V>T,KPAEDSGRTSTGRDAEEDTSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=202K, U=1.042e8)" +0,soup_denovo183_s20,74:K>Y,RSAVDVPSTVRGSPTDADSDEGEDGAEPDDVRPERRGAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPYSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=219K, U=1.230e8)" +1,soup_denovo104_s20,57:D>H,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRHSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=173K, U=1.042e8)" +1,soup_denovo108_s20,64:T>E,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKREEPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=209K, U=1.054e8)" +0,soup_denovo135_s20,73:V>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTMGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=215K, U=1.012e8)" +2,soup_denovo103_s20,64:K>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPECKREVVGKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.007e8)" +0,soup_denovo183_s20,24:D>I;37:G>H;38:A>I,RSAVDVPSTVRGSPTDADSDEGEIGAEPDDVRPERRHIETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=252K, U=1.063e8)" +1,soup_denovo104_s20,40:P>Y,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPYPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=208K, U=1.088e8)" +1,soup_denovo108_s20,64:T>E,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKREEPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=216K, U=1.079e8)" +2,soup_denovo103_s20,69:V>Q;75:D>Q;76:G>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVQGKDVPQQSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.076e8)" +1,soup_denovo133_s20,2:V>F;3:D>Q;4:P>G,SFQGSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGCEHGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=231K, U=1.108e8)" +3,soup_denovo115_s20,14:T>L;15:D>L,KPKGAKVDRATDALLSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=207K, U=1.026e8)" +1,soup_denovo104_s20,65:K>H,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEHSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=173K, U=1.013e8)" +0,soup_denovo183_s20,2:S>Y,RYAVDVPSTVRGSPTDADSDEGEDGAEPDDVRPERRGAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 266/400 (T=270K, U=1.011e8)" +2,soup_denovo103_s20,35:V>Y,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSYTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVGKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.029e8)" +1,soup_denovo133_s20,23:A>C;24:S>C;25:P>C,SVDPSAKDVAPSTDGDAGAVDVCCCTKKGSKDPDGCEHGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=222K, U=1.148e8)" +1,soup_denovo104_s20,69:E>R,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPRSKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=182K, U=1.056e8)" +3,soup_denovo115_s20,72:V>A;73:D>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDAAASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=236K, U=1.186e8)" +1,soup_denovo133_s20,12:S>G;13:T>G;14:D>G,SVDPSAKDVAPGGGGDAGAVDVASPTKKGSKDPDGCEHGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=224K, U=1.031e8)" +1,soup_denovo104_s20,22:K>H,KRADEDDASAPVEDSEPEPKDHPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=173K, U=1.014e8)" +4,soup_denovo101_s20,4:R>C,RTTCASSVTEAGDETEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=197K, U=1.034e8)" +1,soup_denovo133_s20,69:S>V;72:E>A;73:S>V,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGCEHGEAGTSDKGARSSPAAEGEVPDAGGDEVKGVARAVRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=209K, U=1.053e8)" +1,soup_denovo104_s20,2:R>H,KHADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=179K, U=1.020e8)" +1,soup_denovo105_s20,10:K>I;11:R>I,VVTSSTGVTIIEADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=218K, U=1.045e8)" +2,soup_denovo103_s20,19:A>H,AKDRDRSPRPTKPPDGDSHTTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVGKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.069e8)" +4,soup_denovo115_s20,21:P>L,KPKGAKVDRATDATDSGRKSLRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.087e8)" +2,soup_denovo108_s20,18:D>E,KPAEDSGRTSTGRDAEEEVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.084e8)" +4,soup_denovo101_s20,54:G>Q,RTTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKQDSAEAGKTTSEPKASAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=217K, U=1.022e8)" +1,soup_denovo104_s20,26:A>H,KRADEDDASAPVEDSEPEPKDKPGSHRSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=186K, U=1.074e8)" +4,soup_denovo115_s20,72:V>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDADASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=220K, U=1.012e8)" +2,soup_denovo103_s20,31:A>H,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAHSSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVGKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=217K, U=1.046e8)" +5,soup_denovo109_s20,79:G>D,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=185K, U=1.105e8)" +2,soup_denovo108_s20,20:S>D,KPAEDSGRTSTGRDAEEDVDGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.127e8)" +4,soup_denovo101_s20,15:T>C,RTTRASSVTEAGDECEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=196K, U=1.051e8)" +2,soup_denovo103_s20,34:S>C;35:V>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSCCTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVGKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.094e8)" +4,soup_denovo115_s20,70:K>A;76:E>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAADVDASAAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=230K, U=1.055e8)" +5,soup_denovo109_s20,6:S>Q;7:G>Q;8:T>Q,PDPSAQQQRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=189K, U=1.004e8)" +1,soup_denovo105_s20,55:G>N;56:V>M,VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTNMGRDKEKRPDERGAKGRDVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=219K, U=1.001e8)" +2,soup_denovo103_s20,34:S>V,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSVVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVGKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.118e8)" +4,soup_denovo115_s20,66:G>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTADRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.123e8)" +2,soup_denovo104_s20,76:K>R,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSRRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=185K, U=1.192e8)" +5,soup_denovo109_s20,7:G>I;8:T>I,PDPSASIIRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=192K, U=1.186e8)" +3,soup_denovo108_s20,15:A>E,KPAEDSGRTSTGRDEEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 114/400 (T=188K, U=1.147e8)" +1,soup_denovo105_s20,12:E>N,VVTSSTGVTKRNADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=230K, U=1.019e8)" +1,soup_denovo135_s20,66:K>M;67:T>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGMMPASTVSPGREASTPTRPGPDSTPADVMMTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 126/400 (T=172K, U=1.042e8)" +4,soup_denovo115_s20,78:E>I;79:R>I,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAIIT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=205K, U=1.049e8)" +1,soup_denovo183_s20,25:G>L;26:A>L,RSAVDVPSTVRGSPTDADSDEGEHLLEPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=252K, U=1.075e8)" +2,soup_denovo104_s20,77:R>L,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKLRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=205K, U=1.003e8)" +5,soup_denovo109_s20,33:G>R;79:G>I,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKRRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDIR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=205K, U=1.045e8)" +3,soup_denovo108_s20,44:T>Q;46:A>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDQGQKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.050e8)" +4,soup_denovo115_s20,75:S>A;76:E>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDAAAAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=218K, U=1.003e8)" +1,soup_denovo135_s20,37:G>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPMMMPASTVSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=200K, U=1.047e8)" +1,soup_denovo105_s20,24:R>N,VVTSSTGVTKREADEREAPKRKANNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=228K, U=1.164e8)" +2,soup_denovo104_s20,65:K>S,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGESSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=179K, U=1.001e8)" +3,soup_denovo108_s20,26:D>E,KPAEDSGRTSTGRDAEEDVSGTRPEETRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.029e8)" +5,soup_denovo109_s20,80:R>D,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGD,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=194K, U=1.030e8)" +4,soup_denovo115_s20,78:E>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAART,conservative,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.125e8)" +2,soup_denovo133_s20,76:D>C,SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTCRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=258K, U=1.056e8)" +2,soup_denovo104_s20,20:K>H;21:D>H;27:R>H,KRADEDDASAPVEDSEPEPHHKPGSAHSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=191K, U=1.061e8)" +1,soup_denovo105_s20,21:R>H;23:A>K,VVTSSTGVTKREADEREAPKHKKRNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=232K, U=1.027e8)" +1,soup_denovo135_s20,42:S>M;43:T>M;44:V>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGMMPAMMMSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=229K, U=1.183e8)" +5,soup_denovo109_s20,6:S>I,PDPSAIGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=186K, U=1.039e8)" +1,soup_denovo183_s20,38:A>H,RSAVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHHETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=231K, U=1.061e8)" +2,soup_denovo133_s20,75:T>C;76:D>C;77:R>W,SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCCWKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=251K, U=1.004e8)" +5,soup_denovo109_s20,8:T>Q,PDPSASGQRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 100/400 (T=161K, U=1.005e8)" +1,soup_denovo105_s20,10:K>I;11:R>I;33:R>I,VVTSSTGVTIIEADEREAPKRKARNNERDEAAIRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=214K, U=1.259e8)" +1,soup_denovo135_s20,71:S>M;72:T>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGMMPASTVSPGREASTPTRPGPDSTPADVKTTESMMVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=201K, U=1.060e8)" +3,soup_denovo104_s20,57:D>H,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRHSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=185K, U=1.056e8)" +1,soup_denovo183_s20,23:E>H;25:G>H,RSAVDVPSTVRGSPTDADSDEGHHHAEPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=244K, U=1.017e8)" +4,soup_denovo108_s20,31:V>D;32:E>D;33:V>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSDDDARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=273K, U=1.099e8)" +2,soup_denovo133_s20,3:D>Q;4:P>F,SVQFSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=256K, U=1.125e8)" +5,soup_denovo109_s20,7:G>I,PDPSASITRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=234K, U=1.007e8)" +3,soup_denovo103_s20,75:D>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPQGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=204K, U=1.025e8)" +3,soup_denovo104_s20,3:A>H,KRHDEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=178K, U=1.104e8)" +4,soup_denovo108_s20,75:S>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTQSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.019e8)" +1,soup_denovo183_s20,55:T>N;57:K>N,RSAVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHAETKATGASDEPVDKSSNRNGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=252K, U=1.151e8)" +2,soup_denovo133_s20,1:S>Q,QVDPSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=241K, U=1.021e8)" +8,soup_denovo101_s20,1:R>C,CTTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=207K, U=1.067e8)" +1,soup_denovo135_s20,27:G>Y;28:A>Y;80:P>Y,SVADAAAGASRPPGDTTGGGTPVKPPYYPEKVRVTPGMMPASTVSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATY,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=186K, U=1.061e8)" +3,soup_denovo103_s20,63:E>C;65:K>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPCKCREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=209K, U=1.063e8)" +5,soup_denovo115_s20,66:G>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTADRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=234K, U=1.033e8)" +4,soup_denovo108_s20,30:S>D;49:T>D;50:K>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDDKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.018e8)" +2,soup_denovo133_s20,4:P>H,SVDHSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=221K, U=1.266e8)" +1,soup_denovo183_s20,35:R>H;36:R>N,RSAVDVPSTVRGSPTDADSDEGEHGAEPDDVRPEHNHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=263K, U=1.154e8)" +8,soup_denovo101_s20,41:K>C,RTTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPTTVSTCAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=201K, U=1.035e8)" +3,soup_denovo103_s20,76:G>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDQSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=190K, U=1.068e8)" +5,soup_denovo115_s20,15:D>L;16:S>L,KPKGAKVDRATDATLLGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=210K, U=1.002e8)" +4,soup_denovo108_s20,64:T>E,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKREEPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.059e8)" +3,soup_denovo103_s20,35:V>Y,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSYTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=226K, U=1.034e8)" +2,soup_denovo133_s20,4:P>H,SVDHSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 363/400 (T=326K, U=1.048e8)" +5,soup_denovo115_s20,71:D>A;72:V>A;73:D>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKAAAASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=237K, U=1.220e8)" +4,soup_denovo108_s20,31:V>D;32:E>F,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSDFVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.121e8)" +6,soup_denovo109_s20,80:R>D,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=211K, U=1.089e8)" +3,soup_denovo103_s20,74:P>W,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVWDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 117/400 (T=174K, U=1.111e8)" +4,soup_denovo108_s20,43:D>F,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPFTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.070e8)" +6,soup_denovo109_s20,8:T>Q,PDPSASGQRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=196K, U=1.021e8)" +4,soup_denovo104_s20,65:K>H,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEHSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=227K, U=1.015e8)" +3,soup_denovo103_s20,75:D>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPQGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=203K, U=1.319e8)" +5,soup_denovo115_s20,39:R>M;40:K>M;66:G>M,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPEMMTPRPEEKSTKPPKRPPVGRAEGDVTMDRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 285/400 (T=302K, U=1.115e8)" +2,soup_denovo105_s20,3:T>W;4:S>W;11:R>W,VVWWSTGVTKWEADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=233K, U=1.068e8)" +4,soup_denovo108_s20,32:E>D;33:V>D;51:K>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVDDARKEADDEPDTGAKKTKDRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.113e8)" +6,soup_denovo109_s20,7:G>I,PDPSASITRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=199K, U=1.007e8)" +4,soup_denovo104_s20,40:P>Y,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPYPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=222K, U=1.042e8)" +3,soup_denovo103_s20,72:D>W,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKWVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=222K, U=1.068e8)" +5,soup_denovo115_s20,5:A>W,KPKGWKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 293/400 (T=308K, U=1.065e8)" +4,soup_denovo104_s20,65:K>H,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEHSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=195K, U=1.080e8)" +2,soup_denovo105_s20,24:R>N,VVTSSTGVTKREADEREAPKRKANNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=245K, U=1.098e8)" +6,soup_denovo109_s20,9:R>Q;79:G>R,PDPSASGTQRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDRR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=224K, U=1.004e8)" +5,soup_denovo115_s20,65:T>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVAGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=204K, U=1.027e8)" +4,soup_denovo104_s20,69:E>Y,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPYSKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=218K, U=1.034e8)" +2,soup_denovo105_s20,72:C>W;73:C>W,VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGWWCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=220K, U=1.157e8)" +2,soup_denovo183_s20,1:V>Y;2:S>Y,YYYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=198K, U=1.111e8)" +2,soup_denovo135_s20,66:K>M;67:T>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMRVTPGMMPASTVSPGREASTPTRPGPDSTPSDVMMTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=205K, U=1.048e8)" +6,soup_denovo109_s20,77:P>D,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVDDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=200K, U=1.157e8)" +4,soup_denovo104_s20,21:D>H,KRADEDDASAPVEDSEPEPKHKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=218K, U=1.090e8)" +6,soup_denovo115_s20,18:R>L,KPKGAKVDRATDATDSGLKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.104e8)" +2,soup_denovo183_s20,22:G>H;23:E>H,VSYVDVPSTVRGSPTDADSDEHHHGAEPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=202K, U=1.065e8)" +2,soup_denovo105_s20,69:A>K,VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGKKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=242K, U=1.059e8)" +5,soup_denovo108_s20,45:G>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTQAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=239K, U=1.114e8)" +4,soup_denovo104_s20,20:K>S,KRADEDDASAPVEDSEPEPSDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=195K, U=1.189e8)" +2,soup_denovo183_s20,26:A>H;27:E>Y,VSYVDVPSTVRGSPTDADSDEGEHGHYPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=194K, U=1.061e8)" +6,soup_denovo115_s20,71:D>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKAVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=218K, U=1.038e8)" +2,soup_denovo105_s20,73:C>W,VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGCWCVTKGGK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=212K, U=1.021e8)" +5,soup_denovo108_s20,44:T>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDQGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.014e8)" +2,soup_denovo183_s20,2:S>Y,VYYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=207K, U=1.036e8)" +7,soup_denovo109_s20,20:T>D;80:R>D,PDPSASGTRRDGSEEPGDPDDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=181K, U=1.063e8)" +4,soup_denovo104_s20,40:P>Y,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPYPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=223K, U=1.086e8)" +5,soup_denovo108_s20,71:E>F,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPFRSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.146e8)" +2,soup_denovo105_s20,52:P>C;58:R>C;59:D>C,VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGCVTGVGCCKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=223K, U=1.194e8)" +2,soup_denovo183_s20,19:S>H,VSYVDVPSTVRGSPTDADHDEGEHGAEPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=209K, U=1.118e8)" +7,soup_denovo109_s20,77:P>D;78:D>K;79:G>D,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVDKDR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=190K, U=1.013e8)" +5,soup_denovo108_s20,3:A>K,KPKEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=215K, U=1.067e8)" +2,soup_denovo105_s20,8:V>W;9:T>W,VVTSSTGWWKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=229K, U=1.009e8)" +7,soup_denovo109_s20,79:G>D,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=193K, U=1.103e8)" +2,soup_denovo135_s20,18:G>M,SVADAAAGASRPPGDTTMGGTPVKPPGAPEKMRVTPGMMPASTVSPGREASTPTRPGPDSTPSDVKTTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=186K, U=1.135e8)" +2,soup_denovo183_s20,35:R>H;36:R>H;37:H>I,VSYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPEHHIAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=265K, U=1.131e8)" +7,soup_denovo103_s20,64:K>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPECKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=182K, U=1.089e8)" +2,soup_denovo105_s20,9:T>I;11:R>I,VVTSSTGVIKIEADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=247K, U=1.003e8)" +7,soup_denovo109_s20,78:D>Q,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPQGR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=199K, U=1.004e8)" +7,soup_denovo115_s20,77:A>L,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASELERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=242K, U=1.144e8)" +7,soup_denovo103_s20,76:G>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDQSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=206K, U=1.042e8)" +10,soup_denovo101_s20,37:T>C,RTTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPCCVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=216K, U=1.027e8)" +7,soup_denovo115_s20,72:V>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDADASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.038e8)" +7,soup_denovo103_s20,35:V>Y,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSYTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=229K, U=1.030e8)" +10,soup_denovo101_s20,5:A>C,RTTRCSSVTEAGDETEPGRGRPEGTDVDDGSGKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=206K, U=1.131e8)" +6,soup_denovo108_s20,30:S>D;49:T>D;50:K>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDDKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=246K, U=1.111e8)" +7,soup_denovo115_s20,20:S>L;21:P>L,KPKGAKVDRATDATDSGRKLLRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=203K, U=1.023e8)" +7,soup_denovo103_s20,22:A>C;23:P>C;24:G>C,AKDRDRSPRPTKPPDGDSATTCCCGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=192K, U=1.001e8)" +5,soup_denovo104_s20,69:E>R,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPRSKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=231K, U=1.061e8)" +6,soup_denovo108_s20,45:G>Q;75:S>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTQAKKTKKRVPKSPKKPKRETPGGVPPERSTQSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=203K, U=1.005e8)" +10,soup_denovo101_s20,4:R>C,RTTCASSVTEAGDETEPGRGRPEGTDVDDGSGKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=234K, U=1.061e8)" +7,soup_denovo115_s20,66:G>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTADRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.158e8)" +5,soup_denovo104_s20,12:V>M,KRADEDDASAPMEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=189K, U=1.004e8)" +7,soup_denovo103_s20,9:R>W;10:P>W;45:T>Q,AKDRDRSPWWTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPQKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 278/400 (T=265K, U=1.094e8)" +10,soup_denovo101_s20,54:G>Q,RTTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPCTVSTKAATGAGSPKVKKQDSAEAGKTTSEPKASAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=206K, U=1.157e8)" +6,soup_denovo108_s20,14:D>T;15:A>T,KPAEDSGRTSTGRTTEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=239K, U=1.006e8)" +5,soup_denovo104_s20,57:D>H,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRHSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=191K, U=1.083e8)" +7,soup_denovo115_s20,63:D>W,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGWVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.004e8)" +7,soup_denovo103_s20,38:T>V;39:R>V;40:G>V,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVVVVVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=222K, U=1.269e8)" +6,soup_denovo108_s20,48:K>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKDTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=221K, U=1.110e8)" +5,soup_denovo104_s20,55:R>P,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERPRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=215K, U=1.109e8)" +7,soup_denovo115_s20,71:D>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKAVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.086e8)" +7,soup_denovo103_s20,22:A>C,AKDRDRSPRPTKPPDGDSATTCPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=199K, U=1.081e8)" +10,soup_denovo101_s20,68:A>W,RTTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKWSAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=238K, U=1.008e8)" +7,soup_denovo133_s20,75:C>F;76:F>C,SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKCPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRFCRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=205K, U=1.197e8)" +7,soup_denovo108_s20,36:K>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARDEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.037e8)" +10,soup_denovo101_s20,74:K>W,RTTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGWVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=204K, U=1.079e8)" +11,soup_denovo109_s20,20:T>D;80:R>D,PDPSASGTRRDGSEEPGDPDDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=179K, U=1.137e8)" +6,soup_denovo104_s20,21:D>H,KRADEDDASAPVEDSEPEPKHKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.004e8)" +11,soup_denovo109_s20,79:G>D,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDDR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=185K, U=1.048e8)" +7,soup_denovo133_s20,37:C>H,SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKCPDGCHCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=244K, U=1.039e8)" +3,soup_denovo135_s20,33:S>M;37:G>F,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMMVTPFMMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=214K, U=1.044e8)" +10,soup_denovo101_s20,32:G>C,RTTRASSVTEAGDETEPGRGRPEGTDVDDGSCKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=241K, U=1.006e8)" +6,soup_denovo104_s20,67:V>R,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSRPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.030e8)" +9,soup_denovo115_s20,77:A>I,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEIERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.007e8)" +11,soup_denovo109_s20,7:G>Q,PDPSASQTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=186K, U=1.065e8)" +8,soup_denovo108_s20,31:V>D;32:E>D;33:V>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSDDDARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=260K, U=1.012e8)" +9,soup_denovo115_s20,61:E>M,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAMGDVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.239e8)" +10,soup_denovo103_s20,75:D>W,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPWGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=200K, U=1.005e8)" +11,soup_denovo109_s20,7:G>K,PDPSASKTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=186K, U=1.001e8)" +3,soup_denovo135_s20,76:K>Y,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGMMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTVGAYGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=197K, U=1.156e8)" +8,soup_denovo105_s20,3:T>W;11:R>W;73:C>W,VVWSSTGVTKWEADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGCWCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=207K, U=1.002e8)" +9,soup_denovo115_s20,65:T>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVAGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.180e8)" +11,soup_denovo109_s20,6:S>I,PDPSAIGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=176K, U=1.084e8)" +10,soup_denovo103_s20,63:E>C;64:K>C;65:K>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPCCCREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=219K, U=1.121e8)" +8,soup_denovo105_s20,27:E>N,VVTSSTGVTKREADEREAPKRKARNNNRDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=227K, U=1.022e8)" +3,soup_denovo135_s20,77:G>Y;78:A>Y,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGMMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTVGAKYYTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=222K, U=1.036e8)" +10,soup_denovo103_s20,69:V>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVQQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=183K, U=1.030e8)" +8,soup_denovo108_s20,45:G>Q;75:S>Q;76:S>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTQAKKTKKRVPKSPKKPKRETPGGVPPERSTQQEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=185K, U=1.105e8)" +9,soup_denovo115_s20,3:K>M,KPMGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=236K, U=1.063e8)" +8,soup_denovo104_s20,69:E>R,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPRSKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=218K, U=1.089e8)" +10,soup_denovo103_s20,35:V>Y,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSYTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=186K, U=1.088e8)" +8,soup_denovo105_s20,72:C>W;73:C>W;74:C>W,VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGWWWVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=247K, U=1.020e8)" +8,soup_denovo108_s20,32:E>D;33:V>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVDDARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=218K, U=1.022e8)" +8,soup_denovo104_s20,40:P>Q,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPQPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=213K, U=1.054e8)" +10,soup_denovo103_s20,37:V>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTCTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=218K, U=1.039e8)" +8,soup_denovo108_s20,52:R>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKDVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=194K, U=1.006e8)" +8,soup_denovo105_s20,55:G>N;56:V>N;57:G>N,VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTNNNRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=253K, U=1.054e8)" +8,soup_denovo104_s20,26:A>H,KRADEDDASAPVEDSEPEPKDKPGSHRSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=215K, U=1.050e8)" +10,soup_denovo103_s20,72:D>W,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKWVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=219K, U=1.110e8)" +8,soup_denovo108_s20,45:G>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTQAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=208K, U=1.000e8)" +11,soup_denovo101_s20,14:E>C,RTTRASSVTEAGDCCEPGRGRPEGTDVDDGSCKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAACGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=215K, U=1.016e8)" +8,soup_denovo104_s20,42:K>Q,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPQEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=213K, U=1.082e8)" +13,soup_denovo109_s20,77:P>D,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVDDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=224K, U=1.013e8)" +8,soup_denovo108_s20,75:S>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTQSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=203K, U=1.035e8)" +11,soup_denovo101_s20,37:T>C,RTTRASSVTEAGDECEPGRGRPEGTDVDDGSCKRPCCVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAACGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.069e8)" +8,soup_denovo105_s20,10:K>I;27:E>I,VVTSSTGVTIREADEREAPKRKARNNIRDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=226K, U=1.024e8)" +13,soup_denovo109_s20,8:T>Q,PDPSASGQRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=178K, U=1.006e8)" +11,soup_denovo101_s20,5:A>K;6:S>K,RTTRKKSVTEAGDECEPGRGRPEGTDVDDGSCKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAACGKVDAKGV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=215K, U=1.064e8)" +10,soup_denovo115_s20,73:D>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVAASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=298K, U=1.154e8)" +4,soup_denovo135_s20,38:Y>K,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGKMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=192K, U=1.043e8)" +13,soup_denovo109_s20,6:S>Q;7:G>Q;8:T>Q,PDPSAQQQRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=181K, U=1.132e8)" +11,soup_denovo103_s20,63:E>C;64:K>C;65:K>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPCCCREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=256K, U=1.134e8)" +8,soup_denovo105_s20,46:A>D;47:S>I;53:V>H,VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDDIDSGGPHTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=272K, U=1.025e8)" +10,soup_denovo115_s20,80:T>W,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERW,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.032e8)" +11,soup_denovo101_s20,53:K>Q,RTTRASSVTEAGDECEPGRGRPEGTDVDDGSCKRPCTVSTKAATGAGSPKVKQGDSAEAGKTTSEPKASAACGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.057e8)" +10,soup_denovo104_s20,55:R>P,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERPRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=178K, U=1.066e8)" +4,soup_denovo135_s20,42:S>M;43:T>M;44:V>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPAMMMSPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=225K, U=1.043e8)" +11,soup_denovo103_s20,75:D>W,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPWGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=239K, U=1.128e8)" +8,soup_denovo105_s20,27:E>N,VVTSSTGVTKREADEREAPKRKARNNNRDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=272K, U=1.021e8)" +8,soup_denovo133_s20,2:V>H,SHDPSCKDVAPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.072e8)" +10,soup_denovo115_s20,62:G>W,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEWDVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.036e8)" +10,soup_denovo104_s20,28:S>H,KRADEDDASAPVEDSEPEPKDKPGSARHPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=190K, U=1.113e8)" +4,soup_denovo135_s20,44:V>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASTMSPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=227K, U=1.040e8)" +11,soup_denovo101_s20,75:V>W,RTTRASSVTEAGDECEPGRGRPEGTDVDDGSCKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAACGKWDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=245K, U=1.038e8)" +11,soup_denovo103_s20,8:P>V,AKDRDRSVRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=244K, U=1.051e8)" +13,soup_denovo109_s20,79:G>D,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.106e8)" +8,soup_denovo133_s20,3:D>H;4:P>H,SVHHSCKDVAPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.035e8)" +4,soup_denovo135_s20,61:T>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASTVSPGREASTPTRPGPDSMSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 129/400 (T=180K, U=1.111e8)" +11,soup_denovo103_s20,22:A>D,AKDRDRSPRPTKPPDGDSATTDPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=239K, U=1.042e8)" +11,soup_denovo101_s20,14:E>C,RTTRASSVTEAGDCCEPGRGRPEGTDVDDGSCKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAACGKVDAKGV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=285K, U=1.043e8)" +4,soup_denovo135_s20,8:G>K,SVADAAAKASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=193K, U=1.162e8)" +13,soup_denovo109_s20,79:G>D,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.000e8)" +8,soup_denovo133_s20,3:D>H;4:P>C;11:P>H,SVHCSCKDVAHSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=298K, U=1.181e8)" +9,soup_denovo108_s20,48:K>E;76:S>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKEDKKRVPKSPKKPKRETPGGVPPERSTSQEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=239K, U=1.075e8)" +4,soup_denovo135_s20,61:T>S;62:S>V;79:T>C,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASTVSPGREASTPTRPGPDSSVSDVKTTESSTKGAKGACP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=226K, U=1.072e8)" +11,soup_denovo115_s20,76:E>A;78:E>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASAAART,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=220K, U=1.029e8)" +8,soup_denovo133_s20,2:V>H;11:P>G,SHDPSCKDVAGSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=270K, U=1.118e8)" +9,soup_denovo108_s20,14:D>T;15:A>T,KPAEDSGRTSTGRTTEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=200K, U=1.009e8)" +11,soup_denovo115_s20,71:D>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKAVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=246K, U=1.012e8)" +11,soup_denovo104_s20,23:P>H,KRADEDDASAPVEDSEPEPKDKHGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=219K, U=1.117e8)" +4,soup_denovo135_s20,1:S>K;37:G>K;38:Y>K,KVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKKMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 288/400 (T=278K, U=1.012e8)" +8,soup_denovo133_s20,23:A>C;24:S>C;25:P>C,SVDPSCKDVAPSTDGDAGAVDVCCCTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=245K, U=1.023e8)" +9,soup_denovo108_s20,35:R>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVADKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=198K, U=1.105e8)" +8,soup_denovo133_s20,46:K>W;60:D>W,SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDWGARSSPAAEGEVPWAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.053e8)" +12,soup_denovo104_s20,72:R>Y,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKYDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=172K, U=1.037e8)" +5,soup_denovo135_s20,9:A>K,SVADAAAGKSRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=195K, U=1.069e8)" +12,soup_denovo104_s20,28:S>A,KRADEDDASAPVEDSEPEPKDKPGSARAPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=174K, U=1.008e8)" +9,soup_denovo105_s20,40:V>I,VVTSSTGVTKREADEREAPKRKARNNERDEAAIITSGATIISGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=284K, U=1.026e8)" +12,soup_denovo104_s20,13:E>L,KRADEDDASAPVLDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=172K, U=1.108e8)" +12,soup_denovo115_s20,70:K>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAADVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=292K, U=1.162e8)" +9,soup_denovo105_s20,4:S>W,VVTWSTGVTKREADEREAPKRKARNNERDEAAIITSGATVISGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=202K, U=1.074e8)" +5,soup_denovo135_s20,42:S>M;43:T>M;44:V>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPAMMMSPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=193K, U=1.110e8)" +14,soup_denovo109_s20,79:G>Q,PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDQR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.010e8)" +12,soup_denovo104_s20,29:P>R,KRADEDDASAPVEDSEPEPKDKPGSARSRVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=176K, U=1.115e8)" +11,soup_denovo108_s20,49:D>E;50:K>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKEDKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.073e8)" +9,soup_denovo105_s20,24:R>N,VVTSSTGVTKREADEREAPKRKANNNERDEAAIITSGATVISGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=215K, U=1.075e8)" +5,soup_denovo135_s20,80:P>W,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATW,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=220K, U=1.002e8)" +14,soup_denovo109_s20,6:S>I;7:G>I;8:T>I,PDPSAIIIRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.102e8)" +11,soup_denovo108_s20,38:A>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEDDDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.069e8)" +9,soup_denovo105_s20,64:P>W;65:D>W;66:E>W,VVTSSTGVTKREADEREAPKRKARNNERDEAAIITSGATVISGVDASDSGGPVTGVGRDKEKRWWWRGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=251K, U=1.042e8)" +5,soup_denovo135_s20,66:K>D;74:G>K,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASTVSPGREASTPTRPGPDSTSSDVDTTESSTKKAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=189K, U=1.099e8)" +13,soup_denovo115_s20,78:E>I,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAIRT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=242K, U=1.023e8)" +9,soup_denovo133_s20,25:P>H,SVDPSCKDVHPSTDGDAGAVDVASHTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.009e8)" +13,soup_denovo115_s20,80:T>I,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERI,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.005e8)" +9,soup_denovo105_s20,26:N>I;27:E>I,VVTSSTGVTKREADEREAPKRKARNIIRDEAAIITSGATVISGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=268K, U=1.075e8)" +17,soup_denovo103_s20,65:K>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKCREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=253K, U=1.016e8)" +9,soup_denovo133_s20,19:A>E,SVDPSCKDVHPSTDGDAGEVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=242K, U=1.012e8)" +17,soup_denovo103_s20,76:G>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDQSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=236K, U=1.020e8)" +13,soup_denovo104_s20,49:A>E,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEEADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=219K, U=1.037e8)" +14,soup_denovo115_s20,63:D>W,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGWVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.093e8)" +13,soup_denovo108_s20,16:E>T,KPAEDSGRTSTGRDATEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=243K, U=1.007e8)" +17,soup_denovo103_s20,35:V>W,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSWTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=285K, U=1.096e8)" +13,soup_denovo104_s20,12:V>M,KRADEDDASAPMEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=245K, U=1.197e8)" +9,soup_denovo105_s20,11:R>N,VVTSSTGVTKNEADEREAPKRKARNNERDEAAIITSGATVISGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=239K, U=1.062e8)" +16,soup_denovo109_s20,79:G>I,PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDIR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=188K, U=1.091e8)" +14,soup_denovo115_s20,39:R>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPEAKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.091e8)" +13,soup_denovo108_s20,12:G>E,KPAEDSGRTSTERDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=210K, U=1.065e8)" +10,soup_denovo133_s20,11:P>H,SVDPSCKDVHHSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=296K, U=1.017e8)" +28,soup_denovo183_s20,25:G>L;26:A>L;27:E>L,VSYVDVPSTVRGSPTDADSDEGEHLLLPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=214K, U=1.062e8)" +16,soup_denovo109_s20,23:V>D,PDPSASGTRRDGSEEPGDPDDDDASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=188K, U=1.234e8)" +13,soup_denovo108_s20,12:G>E,KPAEDSGRTSTERDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=229K, U=1.234e8)" +14,soup_denovo115_s20,77:A>W,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEWERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 264/400 (T=303K, U=1.042e8)" +17,soup_denovo103_s20,16:G>C,AKDRDRSPRPTKPPDCDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=268K, U=1.024e8)" +28,soup_denovo183_s20,36:R>H;38:A>H,VSYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERHHHETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=271K, U=1.165e8)" +13,soup_denovo108_s20,71:E>F,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPFRSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=207K, U=1.116e8)" +14,soup_denovo104_s20,15:S>H,KRADEDDASAPVEDHEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=185K, U=1.051e8)" +17,soup_denovo103_s20,63:E>T;64:K>C;65:K>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPTCCREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=285K, U=1.090e8)" +28,soup_denovo183_s20,25:G>H;26:A>H;36:R>S,VSYVDVPSTVRGSPTDADSDEGEHHHEPDDVRPERSHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.043e8)" +17,soup_denovo109_s20,80:R>D,PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=176K, U=1.034e8)" +17,soup_denovo103_s20,8:P>D,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=216K, U=1.098e8)" +14,soup_denovo104_s20,76:K>L,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSLRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=211K, U=1.010e8)" +15,soup_denovo115_s20,77:A>I,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEIERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=220K, U=1.255e8)" +28,soup_denovo183_s20,19:S>H;20:D>L,VSYVDVPSTVRGSPTDADHLEGEHGAEPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=241K, U=1.008e8)" +6,soup_denovo135_s20,38:Y>M,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGMMPASMMMPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 269/400 (T=291K, U=1.029e8)" +14,soup_denovo108_s20,45:G>D;46:A>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTDQKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=192K, U=1.059e8)" +17,soup_denovo109_s20,80:R>D,PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGD,conservative,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=220K, U=1.009e8)" +14,soup_denovo104_s20,12:V>M,KRADEDDASAPMEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=173K, U=1.165e8)" +15,soup_denovo115_s20,78:E>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAART,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=209K, U=1.127e8)" +17,soup_denovo109_s20,23:V>D,PDPSASGTRRDGSEEPGDPDDDDASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=169K, U=1.182e8)" +14,soup_denovo108_s20,3:A>K,KPKEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=226K, U=1.046e8)" +15,soup_denovo115_s20,79:R>W,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAEWT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 124/400 (T=191K, U=1.029e8)" +10,soup_denovo105_s20,59:D>C,VVTSSTGVTKREADEREAPKRKARNNERDEAAIITDDATVISGVDASDSGGPVTGVGRCKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=240K, U=1.065e8)" +6,soup_denovo135_s20,39:M>K,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYKPASMMMPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=252K, U=1.049e8)" +15,soup_denovo104_s20,71:K>R,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESRRDSSKRRPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.061e8)" +10,soup_denovo105_s20,40:V>I,VVTSSTGVTKREADEREAPKRKARNNERDEAAIITDDATIISGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=243K, U=1.019e8)" +15,soup_denovo108_s20,63:E>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRDTPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=182K, U=1.150e8)" +11,soup_denovo133_s20,13:T>G,SVDPSCCDVHPSGDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.016e8)" +6,soup_denovo135_s20,61:T>S,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASMMMPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=220K, U=1.205e8)" +10,soup_denovo105_s20,62:K>W;63:R>W;64:P>W,VVTSSTGVTKREADEREAPKRKARNNERDEAAIITDDATVISGVDASDSGGPVTGVGRDKEWWWDERGAKGCCCVTKGGK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=246K, U=1.013e8)" +15,soup_denovo108_s20,73:S>F;74:T>F;75:S>F,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERFFFSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=181K, U=1.042e8)" +16,soup_denovo115_s20,39:R>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPEAKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=255K, U=1.166e8)" +18,soup_denovo103_s20,75:D>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPQGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.072e8)" +19,soup_denovo109_s20,77:P>D,PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVDDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 120/400 (T=164K, U=1.009e8)" +29,soup_denovo183_s20,36:R>H,VSYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERHHHETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=302K, U=1.014e8)" +15,soup_denovo108_s20,14:D>T,KPAEDSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=184K, U=1.228e8)" +16,soup_denovo115_s20,78:E>W,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAWRT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=265K, U=1.035e8)" +16,soup_denovo104_s20,80:V>P,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.112e8)" +18,soup_denovo103_s20,69:V>Q;76:G>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVQQKDVPDQSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.252e8)" +12,soup_denovo133_s20,76:F>C,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCCRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.006e8)" +19,soup_denovo109_s20,23:V>D,PDPSASGTRRDGSEEPGDPDDDDASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=172K, U=1.096e8)" +29,soup_denovo183_s20,22:G>H,VSYVDVPSTVRGSPTDADSDEHEHGAEPDDVRPERRHHETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.072e8)" +18,soup_denovo103_s20,23:P>C,AKDRDRSPRPTKPPDGDSATTACGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.049e8)" +16,soup_denovo104_s20,14:D>L,KRADEDDASAPVELSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=206K, U=1.015e8)" +19,soup_denovo109_s20,78:D>Y;79:G>Y,PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPYYR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=189K, U=1.099e8)" +17,soup_denovo115_s20,79:R>W,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAEWT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.005e8)" +18,soup_denovo103_s20,14:P>T,AKDRDRSPRPTKPTDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.039e8)" +29,soup_denovo183_s20,1:V>Y,YSYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHHETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 371/400 (T=330K, U=1.014e8)" +17,soup_denovo104_s20,28:S>P,KRADEDDASAPVEDSEPEPKDKPGSARPPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=181K, U=1.002e8)" +16,soup_denovo108_s20,27:T>I,KPAEDSGRTSTGRDAEEDVSGTRPEDIRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=208K, U=1.051e8)" +29,soup_denovo183_s20,25:G>L;26:A>L,VSYVDVPSTVRGSPTDADSDEGEHLLEPDDVRPERRHHETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.025e8)" +7,soup_denovo135_s20,9:A>K,SVADAAAGKSRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=193K, U=1.064e8)" +17,soup_denovo104_s20,15:S>H,KRADEDDASAPVEDHEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.259e8)" +18,soup_denovo115_s20,77:A>W,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEWERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.131e8)" +16,soup_denovo108_s20,38:A>D;40:D>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEDDQEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.024e8)" +19,soup_denovo103_s20,75:D>Q,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPQGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=224K, U=1.025e8)" +7,soup_denovo135_s20,6:A>K,SVADAKAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=222K, U=1.079e8)" +19,soup_denovo103_s20,31:A>H,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAHSSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 282/400 (T=317K, U=1.078e8)" +18,soup_denovo104_s20,73:D>R,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRRSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.041e8)" +29,soup_denovo183_s20,7:P>I;8:S>I;65:T>I,VSYVDVIITVRGSPTDADSDEGEHGAEPDDVRPERRHHETKATGASDEPVDKSSTRKGVAKVSGIKREGGEEPKSSTKDA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=255K, U=1.073e8)" +7,soup_denovo135_s20,1:S>K;8:G>K,KVADAAAKASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=217K, U=1.066e8)" +19,soup_denovo115_s20,48:S>E;71:D>E;72:V>E,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKETKPPKRPPVGRAEGDVTGDRAKEEDASEAERT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=251K, U=1.044e8)" +21,soup_denovo109_s20,8:T>Y;66:D>Y,PDPSASGYRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDYRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.222e8)" +19,soup_denovo103_s20,52:D>C;64:K>C,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRACESVGTRGSSPECKREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=247K, U=1.001e8)" +19,soup_denovo115_s20,38:E>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPARKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=265K, U=1.002e8)" +17,soup_denovo108_s20,23:R>K,KPAEDSGRTSTGRDAEEDVSGTKPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=217K, U=1.024e8)" +19,soup_denovo104_s20,49:A>E,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEEADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=173K, U=1.221e8)" +7,soup_denovo135_s20,69:E>D;70:S>D;74:G>K,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTTDDSTKKAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=188K, U=1.161e8)" +17,soup_denovo108_s20,39:D>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEAQDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=218K, U=1.050e8)" +19,soup_denovo104_s20,16:E>H,KRADEDDASAPVEDSHPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=176K, U=1.030e8)" +21,soup_denovo115_s20,62:G>W,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEWDVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.067e8)" +24,soup_denovo109_s20,74:D>I,PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTIPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=175K, U=1.182e8)" +18,soup_denovo108_s20,63:E>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRDTPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=202K, U=1.038e8)" +20,soup_denovo104_s20,72:R>E,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKEDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=173K, U=1.056e8)" +22,soup_denovo115_s20,63:D>W,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGWVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=222K, U=1.022e8)" +22,soup_denovo115_s20,16:S>E,KPKGAKVDRATDATDEGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.015e8)" +25,soup_denovo109_s20,75:P>I;76:V>I,PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDIIPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=179K, U=1.060e8)" +22,soup_denovo103_s20,8:P>D,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.053e8)" +22,soup_denovo115_s20,63:D>A,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGAVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.276e8)" +8,soup_denovo135_s20,65:V>I,SYADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDIKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=205K, U=1.029e8)" +25,soup_denovo109_s20,75:P>I;76:V>I;77:P>I,PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDIIIDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=200K, U=1.003e8)" +19,soup_denovo108_s20,64:T>K,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKREKPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=206K, U=1.241e8)" +21,soup_denovo104_s20,71:K>R;73:D>R,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESRRRSSKRRPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=174K, U=1.069e8)" +8,soup_denovo135_s20,68:T>I;70:S>D,SYADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTIEDSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=205K, U=1.046e8)" +0,soup_denovo25_s20,22:D>L;24:R>L,VPDGKPKRDVPSGKSTKVKKSLPLAEATSKEKTRTDVKKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=205K, U=1.122e8)" +23,soup_denovo115_s20,48:S>E,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKETKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.161e8)" +19,soup_denovo108_s20,32:E>Q,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVQVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=220K, U=1.042e8)" +8,soup_denovo135_s20,32:M>S,SYADAAAGASRPPGDTTGGGTPVKPPGAPEKSSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=242K, U=1.087e8)" +0,soup_denovo106_s20,57:A>S,RARAARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGGEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=242K, U=1.015e8)" +21,soup_denovo104_s20,29:P>R,KRADEDDASAPVEDSEPEPKDKPGSARSRVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 286/400 (T=253K, U=1.030e8)" +0,soup_denovo25_s20,27:A>D,VPDGKPKRDVPSGKSTKVKKSDPRAEDTSKEKTRTDVKKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=219K, U=1.060e8)" +19,soup_denovo108_s20,23:R>K,KPAEDSGRTSTGRDAEEDVSGTKPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=206K, U=1.150e8)" +27,soup_denovo109_s20,40:T>C,PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVCGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=178K, U=1.132e8)" +8,soup_denovo135_s20,63:S>K,SYADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSKDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=219K, U=1.025e8)" +15,soup_denovo133_s20,40:W>C,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=289K, U=1.077e8)" +0,soup_denovo106_s20,9:P>M,RARAARKGMDSVRVDDASKSTKPRTEVPETDARPKTTPGGEKVGTGDVVPPSAGGDAAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=206K, U=1.025e8)" +22,soup_denovo104_s20,14:D>L,KRADEDDASAPVELSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=173K, U=1.084e8)" +27,soup_denovo109_s20,29:V>D,PDPSASGTRRDGSEEPGDPDDDVASSGGDPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.115e8)" +15,soup_denovo133_s20,12:S>G;14:D>G,SVDPSCCDVHPGTGGDAGAVDVASPTKKGSKCPDGCCCCWAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.078e8)" +0,soup_denovo106_s20,10:D>M,RARAARKGPMSVRVDDASKSTKPRTEVPETDARPKTTPGGEKVGTGDVVPPSAGGDAAGPSRAREASDRAGRVRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=213K, U=1.057e8)" +0,soup_denovo25_s20,4:G>C,VPDCKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVKKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=200K, U=1.119e8)" +22,soup_denovo104_s20,17:P>V,KRADEDDASAPVEDSEVEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=172K, U=1.015e8)" +23,soup_denovo103_s20,1:A>V,VKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.097e8)" +20,soup_denovo108_s20,63:E>K,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRKTPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.200e8)" +0,soup_denovo25_s20,3:D>N;4:G>C,VPNCKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVKKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=193K, U=1.167e8)" +9,soup_denovo135_s20,37:K>S,SYADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPSYMPASMMMPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 100/400 (T=157K, U=1.027e8)" +23,soup_denovo103_s20,28:G>L,AKDRDRSDRPTKPPDGDSATTAPGGRSLTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.068e8)" +20,soup_denovo108_s20,17:E>H;29:G>D,KPAEDSGRTSTGRDAEHDVSGTRPEDTRDDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=203K, U=1.029e8)" +23,soup_denovo104_s20,55:R>P,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERPRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=194K, U=1.027e8)" +0,soup_denovo25_s20,71:A>N;72:T>N;73:G>N,VPDGKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVKKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVNNNRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=191K, U=1.003e8)" +23,soup_denovo103_s20,72:D>Q,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKQVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.176e8)" +9,soup_denovo135_s20,63:S>M,SYADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSMDVKTTESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=186K, U=1.094e8)" +0,soup_denovo106_s20,4:A>F,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGGEKVGTGDVVPPSAGGDAAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=231K, U=1.026e8)" +20,soup_denovo108_s20,13:R>T;59:K>T,KPAEDSGRTSTGTDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKTPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.155e8)" +23,soup_denovo103_s20,49:K>L,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATLRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.021e8)" +0,soup_denovo106_s20,80:S>Q,RARAARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGGEKVGTGDVVPPSAGGDAAGPSRAREASDRAGRVRVTPPTQ,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=211K, U=1.074e8)" +0,soup_denovo25_s20,21:S>L;38:K>M,VPDGKPKRDVPSGKSTKVKKLDPRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=228K, U=1.024e8)" +24,soup_denovo104_s20,40:P>L,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPLPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.242e8)" +0,soup_denovo106_s20,10:D>M,RARAARKGPMSVRVDDASKSTKPRTEVPETDARPKTTPGGEKVGTGDVVPPSAGGDAAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=215K, U=1.015e8)" +24,soup_denovo104_s20,28:S>R,KRADEDDASAPVEDSEPEPKDKPGSARRPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.159e8)" +16,soup_denovo133_s20,79:S>W;80:R>W,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKWW,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.121e8)" +20,soup_denovo108_s20,35:R>D,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVADKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.144e8)" +16,soup_denovo133_s20,27:K>H,SVDPSCCDVHPSTDGDAGAVDVASPTHKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.019e8)" +24,soup_denovo103_s20,39:R>Q;69:V>Q,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTQGVSVPTKATKRADESVGTRGSSPEKKREVQQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=241K, U=1.231e8)" +16,soup_denovo133_s20,6:C>G,SVDPSGCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=268K, U=1.018e8)" +1,soup_denovo25_s20,23:P>L,VPDGKPKRDVPSGKSTKVKKSDLRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=206K, U=1.093e8)" +24,soup_denovo103_s20,28:G>L;29:T>L;30:A>L,AKDRDRSDRPTKPPDGDSATTAPGGRSLLLASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=272K, U=1.022e8)" +1,soup_denovo25_s20,26:E>D;28:T>D,VPDGKPKRDVPSGKSTKVKKSDPRADADSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=195K, U=1.080e8)" +24,soup_denovo103_s20,49:K>L,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATLRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.044e8)" +1,soup_denovo25_s20,80:A>R,VPDGKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=197K, U=1.169e8)" +24,soup_denovo103_s20,72:D>W,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKWVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=206K, U=1.046e8)" +17,soup_denovo133_s20,6:C>G;7:C>G,SVDPSGGDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=297K, U=1.013e8)" +1,soup_denovo25_s20,71:A>N;80:A>H,VPDGKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVNTGRVVPRRH,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=208K, U=1.026e8)" +0,soup_denovo152_s20,20:E>N;22:V>N,SGDSKKSPGVPKVVPVDDTNVNEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=195K, U=1.043e8)" +24,soup_denovo103_s20,35:V>D,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSDYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.018e8)" +21,soup_denovo108_s20,28:R>D;29:G>D,KPAEDSGRTSTGRTAEEDVSGTRPEDTDDDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.025e8)" +17,soup_denovo133_s20,78:K>W;79:S>W,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRWWR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.119e8)" +1,soup_denovo106_s20,9:P>M,RARAARKGMDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDAAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=228K, U=1.033e8)" +1,soup_denovo25_s20,48:G>I,VPDGKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVMKAAVGPKTAIKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=190K, U=1.015e8)" +0,soup_denovo152_s20,7:S>H,SGDSKKHPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=209K, U=1.003e8)" +21,soup_denovo108_s20,28:R>D,KPAEDSGRTSTGRTAEEDVSGTRPEDTDGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.035e8)" +1,soup_denovo106_s20,80:S>Q,RARAARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDAAGPSRAREASDRAGRVRVTPPTQ,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=216K, U=1.045e8)" +10,soup_denovo135_s20,32:M>I;67:T>I,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIISVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKIKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 272/400 (T=268K, U=1.006e8)" +17,soup_denovo133_s20,53:A>W,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPWAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.082e8)" +1,soup_denovo25_s20,13:G>R,VPDGKPKRDVPSRKSTKVKKSDPRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=227K, U=1.027e8)" +0,soup_denovo152_s20,9:G>H;10:V>H,SGDSKKSPHHPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=202K, U=1.172e8)" +10,soup_denovo135_s20,64:D>S,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIMSVTPKYMPASMMMPGREASTPTRPGPDSSSSSVKTKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=218K, U=1.081e8)" +25,soup_denovo103_s20,72:D>W,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKWVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.024e8)" +17,soup_denovo133_s20,53:A>W,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPWAEGEVPDAGGDEVKGSARESRCFRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=285K, U=1.111e8)" +22,soup_denovo108_s20,4:E>K,KPAKDSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.076e8)" +0,soup_denovo152_s20,51:R>L;53:S>H,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDLDHPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=206K, U=1.236e8)" +10,soup_denovo135_s20,5:A>K;6:A>K;7:A>K,SYADKKKGASRPPGDTTGGGTPVKPPGAPEIMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=204K, U=1.035e8)" +25,soup_denovo103_s20,70:Q>L,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVLKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.062e8)" +17,soup_denovo133_s20,21:D>C;22:V>C,SVDPSCCDVHPSTDGDAGAVCCASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.054e8)" +0,soup_denovo12_s20,60:V>L,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGDTDESAEDEDGLPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=193K, U=1.004e8)" +0,soup_denovo152_s20,3:D>L;4:S>L;5:K>L,SGLLLKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=217K, U=1.000e8)" +25,soup_denovo103_s20,71:K>Q,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQQDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=209K, U=1.023e8)" +0,soup_denovo12_s20,31:S>L,VVETTASVDRREVRRPETDAKDPDKESERRLADRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=194K, U=1.035e8)" +0,soup_denovo152_s20,52:D>N,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRNSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=225K, U=1.019e8)" +25,soup_denovo103_s20,60:S>Y,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGYSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.028e8)" +0,soup_denovo12_s20,49:D>I,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGITDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=189K, U=1.128e8)" +18,soup_denovo133_s20,78:K>W;79:S>W,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRWWR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=217K, U=1.168e8)" +23,soup_denovo108_s20,40:D>E,KPAEDSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEADEEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=208K, U=1.001e8)" +0,soup_denovo152_s20,38:S>I;39:A>I;40:P>I,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIIRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=198K, U=1.090e8)" +2,soup_denovo25_s20,23:P>L,VPDGKPKRDVPSGKSTKVKKSDLRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=200K, U=1.099e8)" +2,soup_denovo106_s20,79:T>Q,RARAARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPQS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=203K, U=1.066e8)" +23,soup_denovo108_s20,14:T>K;35:R>K,KPAEDSGRTSTGRKAEEDVSGTRPEDTRGDVEVAKKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.137e8)" +0,soup_denovo12_s20,60:V>L,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGDTDESAEDEDGLPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=190K, U=1.157e8)" +18,soup_denovo133_s20,79:S>W,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKWR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 294/400 (T=314K, U=1.046e8)" +2,soup_denovo25_s20,26:E>D;28:T>D,VPDGKPKRDVPSGKSTKVKKSDPRADADSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=192K, U=1.002e8)" +23,soup_denovo108_s20,4:E>K,KPAKDSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=198K, U=1.066e8)" +0,soup_denovo12_s20,74:G>L,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSLEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=184K, U=1.013e8)" +1,soup_denovo152_s20,22:V>N,SGDSKKSPGVPKVVPVDDTEVNEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=240K, U=1.105e8)" +2,soup_denovo25_s20,37:V>M,VPDGKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDMMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=207K, U=1.168e8)" +1,soup_denovo152_s20,8:P>H;9:G>H;10:V>H,SGDSKKSHHHPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=206K, U=1.134e8)" +11,soup_denovo135_s20,34:V>S,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIISSTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 275/400 (T=247K, U=1.056e8)" +0,soup_denovo12_s20,33:D>L,VVETTASVDRREVRRPETDAKDPDKESERRSALRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 287/400 (T=271K, U=1.020e8)" +18,soup_denovo133_s20,41:A>C,SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 259/400 (T=289K, U=1.017e8)" +1,soup_denovo152_s20,9:G>N,SGDSKKSPNVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=199K, U=1.126e8)" +3,soup_denovo106_s20,5:A>F,RARAFRKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=217K, U=1.092e8)" +0,soup_denovo12_s20,33:D>L,VVETTASVDRREVRRPETDAKDPDKESERRSALRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=220K, U=1.049e8)" +24,soup_denovo108_s20,13:R>T;15:A>K,KPAEDSGRTSTGTTKEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=209K, U=1.042e8)" +1,soup_denovo152_s20,18:D>N,SGDSKKSPGVPKVVPVDNTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=229K, U=1.076e8)" +24,soup_denovo108_s20,15:A>T,KPAEDSGRTSTGRTTEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=214K, U=1.037e8)" +0,soup_denovo12_s20,31:S>L,VVETTASVDRREVRRPETDAKDPDKESERRLADRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=213K, U=1.208e8)" +29,soup_denovo103_s20,39:R>Q,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTQGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.131e8)" +11,soup_denovo135_s20,35:T>S,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIISVSPKYMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.015e8)" +24,soup_denovo108_s20,2:P>K,KKAEDSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 126/400 (T=197K, U=1.074e8)" +11,soup_denovo135_s20,6:A>S,SYADASAGASRPPGDTTGGGTPVKPPGAPEIISVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.077e8)" +29,soup_denovo103_s20,74:P>Y,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVYDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.012e8)" +29,soup_denovo103_s20,55:V>Q,AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESQGTRGSSPEKKREVVQKDVPDGSRGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.229e8)" +4,soup_denovo106_s20,9:P>M,RARAARKGMDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.024e8)" +2,soup_denovo152_s20,20:E>I,SGDSKKSPGVPKVVPVDDTIVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=195K, U=1.011e8)" +25,soup_denovo108_s20,5:D>K,KPAEKSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=230K, U=1.004e8)" +4,soup_denovo106_s20,10:D>M,RARAARKGPMSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.123e8)" +2,soup_denovo152_s20,7:S>H,SGDSKKHPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=212K, U=1.160e8)" +2,soup_denovo12_s20,49:D>I,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGITDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=193K, U=1.037e8)" +19,soup_denovo133_s20,41:A>C,SEDPSCCDVHPSTDGDAEEVDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=251K, U=1.001e8)" +2,soup_denovo152_s20,8:P>H,SGDSKKSHGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=202K, U=1.159e8)" +19,soup_denovo133_s20,80:R>G,SEDPSCCDVHPSTDGDAEEVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=242K, U=1.045e8)" +2,soup_denovo12_s20,20:A>H,VVETTASVDRREVRRPETDHKDPDKESERRSADRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=187K, U=1.015e8)" +12,soup_denovo135_s20,67:T>I,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDVKIKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.127e8)" +2,soup_denovo12_s20,32:A>L,VVETTASVDRREVRRPETDAKDPDKESERRSLDRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=167K, U=1.015e8)" +2,soup_denovo152_s20,26:T>I,SGDSKKSPGVPKVVPVDDTEVVEGEIPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=210K, U=1.017e8)" +26,soup_denovo108_s20,40:D>E,KPAEDSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEADEEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.078e8)" +4,soup_denovo106_s20,10:D>M,RARAARKGPMSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=224K, U=1.145e8)" +12,soup_denovo135_s20,64:D>S,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSSVKTKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.009e8)" +20,soup_denovo133_s20,3:D>E,SEEPSCCDVHPSTDGDAEEVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.037e8)" +2,soup_denovo152_s20,11:P>H,SGDSKKSPGVHKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=216K, U=1.100e8)" +4,soup_denovo106_s20,7:K>H;8:G>H;30:T>F,RARAARHHPDSVRVDDASKSTKPRTEVPEFDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=203K, U=1.052e8)" +2,soup_denovo152_s20,61:E>R;62:K>R;63:E>R,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTRRRRRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=217K, U=1.157e8)" +27,soup_denovo108_s20,65:P>W,KPAEDSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETWGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=238K, U=1.188e8)" +4,soup_denovo106_s20,5:A>F,RARAFRKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.214e8)" +12,soup_denovo135_s20,67:T>I,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDVKIKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=200K, U=1.076e8)" +3,soup_denovo12_s20,68:E>L,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKALRKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.102e8)" +10,soup_denovo25_s20,39:K>M,VPDGKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVMMAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=206K, U=1.044e8)" +12,soup_denovo135_s20,69:E>S,SYADAAAGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDVKTKSSSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=223K, U=1.026e8)" +3,soup_denovo12_s20,68:E>L,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKALRKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.003e8)" +10,soup_denovo25_s20,26:E>D;28:T>D,VPDGKPKRDVPSGKSTKVKKSDPRADADSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=187K, U=1.145e8)" +3,soup_denovo152_s20,65:R>N,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERNRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=213K, U=1.081e8)" +3,soup_denovo12_s20,55:E>T,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGDTDESATDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.128e8)" +10,soup_denovo25_s20,23:P>L,VPDGKPKRDVPSGKSTKVKKSDLRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=196K, U=1.029e8)" +3,soup_denovo152_s20,21:V>N,SGDSKKSPGVPKVVPVDDTENVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=215K, U=1.013e8)" +28,soup_denovo108_s20,10:S>W,KPAEDSGRTWTGRTAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.115e8)" +0,soup_denovo107_s20,48:R>C;50:P>C,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVACTCRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=238K, U=1.038e8)" +3,soup_denovo152_s20,17:D>N,SGDSKKSPGVPKVVPVNDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=218K, U=1.036e8)" +10,soup_denovo25_s20,13:G>R,VPDGKPKRDVPSRKSTKVKKSDPRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=201K, U=1.017e8)" +28,soup_denovo108_s20,38:A>Q,KPAEDSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEQDDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=222K, U=1.337e8)" +0,soup_denovo107_s20,76:S>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGAAKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=224K, U=1.081e8)" +3,soup_denovo152_s20,4:S>L,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=211K, U=1.092e8)" +13,soup_denovo135_s20,6:A>K,SYADKKKGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.016e8)" +10,soup_denovo25_s20,4:G>C,VPDCKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=222K, U=1.001e8)" +0,soup_denovo107_s20,42:E>S,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=250K, U=1.164e8)" +4,soup_denovo12_s20,60:V>L,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGDTDESAEDEDGLPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.043e8)" +21,soup_denovo133_s20,9:V>H,SEDPSCCDHHPSTDGDAEEVDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=293K, U=1.023e8)" +10,soup_denovo25_s20,27:A>D,VPDGKPKRDVPSGKSTKVKKSDPRAEDTSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=183K, U=1.014e8)" +13,soup_denovo135_s20,64:D>S,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSSVKTKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.171e8)" +5,soup_denovo106_s20,57:S>P,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDPAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=238K, U=1.073e8)" +0,soup_denovo107_s20,57:A>H;58:R>H;59:D>H,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSHHHSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=237K, U=1.116e8)" +21,soup_denovo133_s20,54:A>W;78:K>W,SEDPSCCDVHPSTDGDAEEVDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPAWEGEVPDAGGDEVKGSARESRCFRWSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.028e8)" +4,soup_denovo152_s20,21:V>N;22:V>H,SGDSKKSPGVPKVVPVDDTENHEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.124e8)" +4,soup_denovo12_s20,31:S>L,VVETTASVDRREVRRPETDAKDPDKESERRLADRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=204K, U=1.131e8)" +13,soup_denovo135_s20,1:S>K,KYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=204K, U=1.055e8)" +10,soup_denovo25_s20,39:K>M,VPDGKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVMMAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=210K, U=1.186e8)" +0,soup_denovo107_s20,76:S>A;77:K>A;78:D>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGAAAAVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=220K, U=1.115e8)" +5,soup_denovo106_s20,5:A>F,RARFFRKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=248K, U=1.074e8)" +29,soup_denovo108_s20,5:D>R,KPAERSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.217e8)" +4,soup_denovo152_s20,50:D>H;51:R>H,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRHHDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=206K, U=1.045e8)" +4,soup_denovo12_s20,49:D>I,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGITDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=203K, U=1.125e8)" +13,soup_denovo135_s20,28:A>H,SYADKAKGASRPPGDTTGGGTPVKPPGHPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=201K, U=1.015e8)" +29,soup_denovo108_s20,30:D>K,KPAEDSGRTSTGRTAEEDVSGTRPEDTRGKVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=222K, U=1.070e8)" +0,soup_denovo107_s20,78:D>H,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKHVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=245K, U=1.072e8)" +5,soup_denovo106_s20,30:T>M,RARFARKGPDSVRVDDASKSTKPRTEVPEMDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=262K, U=1.026e8)" +4,soup_denovo152_s20,51:R>N,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDNDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=205K, U=1.097e8)" +4,soup_denovo12_s20,60:V>L,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGDTDESAEDEDGLPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.180e8)" +13,soup_denovo135_s20,61:S>K,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSKSSDVKTKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=212K, U=1.016e8)" +4,soup_denovo152_s20,19:T>I,SGDSKKSPGVPKVVPVDDIEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.024e8)" +4,soup_denovo12_s20,62:V>L,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGDTDESAEDEDGVPLKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.016e8)" +1,soup_denovo107_s20,49:T>C,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARCPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.205e8)" +4,soup_denovo12_s20,32:A>L,VVETTASVDRREVRRPETDAKDPDKESERRSLDRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=217K, U=1.055e8)" +6,soup_denovo106_s20,78:P>F,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPFTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.007e8)" +1,soup_denovo107_s20,74:G>A;76:S>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRAAAKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=220K, U=1.039e8)" +12,soup_denovo25_s20,37:V>M,VPDGKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDMMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=223K, U=1.003e8)" +5,soup_denovo152_s20,21:V>H,SGDSKKSPGVPKVVPVDDTEHVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=217K, U=1.146e8)" +4,soup_denovo12_s20,68:E>L,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKALRKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=187K, U=1.031e8)" +6,soup_denovo106_s20,56:D>S,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGSSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.038e8)" +1,soup_denovo107_s20,59:D>H,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARHSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.060e8)" +12,soup_denovo25_s20,15:S>C,VPDGKPKRDVPSGKCTKVKKSDPRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=199K, U=1.119e8)" +5,soup_denovo152_s20,9:G>N,SGDSKKSPNVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=217K, U=1.026e8)" +1,soup_denovo107_s20,54:G>C,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPCKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.103e8)" +6,soup_denovo106_s20,2:A>S,RSRFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.063e8)" +5,soup_denovo152_s20,24:G>N,SGDSKKSPGVPKVVPVDDTEVVENETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=214K, U=1.117e8)" +1,soup_denovo107_s20,76:S>A;77:K>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGAAADVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.076e8)" +1,soup_denovo107_s20,47:A>C,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVCRTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=215K, U=1.020e8)" +5,soup_denovo152_s20,8:P>Y;9:G>Y;10:V>R,SGDSKKSYYRPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.149e8)" +5,soup_denovo152_s20,24:G>I,SGDSKKSPGVPKVVPVDDTEVVEIETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=220K, U=1.155e8)" +1,soup_denovo107_s20,28:V>C,RKSGDRVEPPEPPESARPESGEKRSRVCKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=239K, U=1.065e8)" +8,soup_denovo106_s20,2:A>S,RSRFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=228K, U=1.004e8)" +15,soup_denovo135_s20,66:M>L,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDMLMKESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.013e8)" +6,soup_denovo152_s20,64:R>N,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKENRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=230K, U=1.053e8)" +6,soup_denovo152_s20,72:D>Y,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVAYEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=230K, U=1.076e8)" +8,soup_denovo106_s20,63:A>P,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRPREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 281/400 (T=312K, U=1.120e8)" +15,soup_denovo135_s20,74:G>M,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDMMMKESSTKMAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=194K, U=1.056e8)" +6,soup_denovo12_s20,49:D>I,VVETTASVDRREVRRPETDAKDPDKESERRSLDRKRKGEGGVSEEKKGITDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=186K, U=1.044e8)" +6,soup_denovo152_s20,20:E>I;21:V>I,SGDSKKSPGVPKVVPVDDTIIVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=253K, U=1.098e8)" +8,soup_denovo106_s20,28:P>M,RARFARKGPDSVRVDDASKSTKPRTEVMETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=232K, U=1.001e8)" +6,soup_denovo12_s20,31:S>L,VVETTASVDRREVRRPETDAKDPDKESERRLLDRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=242K, U=1.087e8)" +8,soup_denovo106_s20,56:D>S,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGSSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=246K, U=1.014e8)" +25,soup_denovo133_s20,75:C>F,SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCWCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRFFRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.009e8)" +6,soup_denovo12_s20,10:R>G,VVETTASVDGREVRRPETDAKDPDKESERRSLDRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=196K, U=1.112e8)" +7,soup_denovo152_s20,67:G>R,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRRAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.029e8)" +6,soup_denovo12_s20,9:D>R,VVETTASVRRREVRRPETDAKDPDKESERRSLDRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=186K, U=1.059e8)" +5,soup_denovo107_s20,49:T>C,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARCPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.167e8)" +7,soup_denovo152_s20,64:R>Y,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKEYRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=244K, U=1.026e8)" +0,soup_denovo137_s20,67:V>C,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSCGASSVEGAGEDKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=221K, U=1.055e8)" +9,soup_denovo106_s20,5:A>F;29:E>M;30:T>M,RARFFRKGPDSVRVDDASKSTKPRTEVPMMDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=226K, U=1.033e8)" +6,soup_denovo12_s20,55:E>I,VVETTASVDRREVRRPETDAKDPDKESERRSLDRKRKGEGGVSEEKKGDTDESAIDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 122/400 (T=166K, U=1.053e8)" +5,soup_denovo107_s20,76:S>A;78:D>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGAAKAVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.149e8)" +7,soup_denovo152_s20,10:V>H,SGDSKKSPGHPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=220K, U=1.081e8)" +16,soup_denovo135_s20,34:V>S,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISSSPKKMPASMMMPGREASTPTRPGPDSSSSDMMMKESSTKGAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=230K, U=1.099e8)" +7,soup_denovo152_s20,21:V>N,SGDSKKSPGVPKVVPVDDTENVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=213K, U=1.032e8)" +5,soup_denovo107_s20,59:D>H,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARHSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.191e8)" +16,soup_denovo135_s20,73:K>M,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPKKMPASMMMPGREASTPTRPGPDSSSSDMMMKESSTMGAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=179K, U=1.117e8)" +27,soup_denovo133_s20,69:S>G,SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCWCCCGTSDKGARSSPAAEGEVPDAGGDEVKGGGRESRCFRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 280/400 (T=312K, U=1.019e8)" +0,soup_denovo137_s20,78:D>N,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=205K, U=1.039e8)" +7,soup_denovo152_s20,73:E>R,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADRGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=225K, U=1.059e8)" +5,soup_denovo107_s20,53:P>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDAGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.173e8)" +0,soup_denovo137_s20,69:A>C,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGCSSVEGAGEDKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=192K, U=1.006e8)" +5,soup_denovo107_s20,76:S>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGAAKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.017e8)" +0,soup_denovo155_s20,21:T>P;23:R>P,AKDEPDAVVETPGSPERGPSPVPTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=213K, U=1.021e8)" +0,soup_denovo137_s20,70:S>C,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGACSVEGAGEDKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=200K, U=1.042e8)" +5,soup_denovo107_s20,57:A>H,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSHRDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=264K, U=1.011e8)" +7,soup_denovo152_s20,50:D>R,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRRRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.062e8)" +8,soup_denovo12_s20,39:E>L,VVETTASVDRREVRRPETDAKDPDKESERRSLDRKRKGLGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=228K, U=1.109e8)" +0,soup_denovo155_s20,59:A>H,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVHPPRVVKVERRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=226K, U=1.027e8)" +5,soup_denovo107_s20,74:G>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=237K, U=1.289e8)" +0,soup_denovo137_s20,8:V>I,VVRDKEPIKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGEDKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=209K, U=1.065e8)" +8,soup_denovo12_s20,33:D>L,VVETTASVDRREVRRPETDAKDPDKESERRSLLRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=216K, U=1.011e8)" +0,soup_denovo155_s20,18:G>Q;52:P>Q,AKDEPDAVVETPGSPERQPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKVERRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=228K, U=1.009e8)" +0,soup_denovo137_s20,6:E>T,VVRDKTPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGEDKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=202K, U=1.025e8)" +13,soup_denovo106_s20,56:D>S,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGSSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=236K, U=1.105e8)" +28,soup_denovo133_s20,75:C>G,SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRGFRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=251K, U=1.018e8)" +13,soup_denovo106_s20,7:K>H,RARFARHGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.016e8)" +0,soup_denovo155_s20,18:G>Q;19:P>Q,AKDEPDAVVETPGSPERQQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=229K, U=1.096e8)" +28,soup_denovo133_s20,40:C>W,SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCCCWCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRCFRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 326/400 (T=330K, U=1.016e8)" +18,soup_denovo135_s20,37:K>S,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPSKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=220K, U=1.047e8)" +0,soup_denovo155_s20,35:A>D,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVDGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=236K, U=1.205e8)" +18,soup_denovo135_s20,25:P>K,SYADKAKGASRPPGDTTGGGTPVKKPGAPEIISVSPKKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=183K, U=1.004e8)" +29,soup_denovo133_s20,23:A>G,SEDPSCCDVHPSTDGDAEEGDVGSPTKKGSKCPDGCCCCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRCFRKSR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.179e8)" +0,soup_denovo155_s20,59:A>H;66:V>H;67:E>H,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVHPPRVVKHHRRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=219K, U=1.015e8)" +8,soup_denovo152_s20,67:G>R,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRRAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=184K, U=1.121e8)" +14,soup_denovo106_s20,56:D>Q,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGQSAGPSRAREASDRAGRVRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 381/400 (T=324K, U=1.053e8)" +6,soup_denovo107_s20,49:T>C;50:P>C,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKASEKPVARCCRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=223K, U=1.271e8)" +0,soup_denovo155_s20,59:A>E,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVEPPRVVKVERRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=215K, U=1.195e8)" +18,soup_denovo135_s20,32:I>M,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIMSVSPKKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 315/400 (T=260K, U=1.143e8)" +1,soup_denovo137_s20,67:V>C,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSCGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=193K, U=1.007e8)" +6,soup_denovo107_s20,58:R>H,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKASEKPVARTPRDPGKSAHDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.012e8)" +8,soup_denovo152_s20,23:E>L,SGDLKKSPGVPKVVPVDDTEVVLGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=182K, U=1.012e8)" +6,soup_denovo107_s20,56:S>H,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKASEKPVARTPRDPGKHARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.066e8)" +19,soup_denovo135_s20,67:M>V,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPKKMPASMMMPGREASTPTRPGPDSSSSDMMVMESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.051e8)" +1,soup_denovo137_s20,50:D>E,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAAEGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=227K, U=1.185e8)" +15,soup_denovo106_s20,40:F>H,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGHEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 265/400 (T=304K, U=1.028e8)" +8,soup_denovo152_s20,39:A>I,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 260/400 (T=246K, U=1.034e8)" +6,soup_denovo107_s20,78:D>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKAVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.097e8)" +19,soup_denovo135_s20,63:S>M,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPKKMPASMMMPGREASTPTRPGPDSSSMDMMMMESSTKGAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=206K, U=1.077e8)" +1,soup_denovo137_s20,73:E>W,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVWGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=205K, U=1.083e8)" +0,soup_denovo30_s20,18:R>P;20:E>P,PTEDVESTRVRASKSREPPPPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=198K, U=1.096e8)" +6,soup_denovo107_s20,37:K>Q,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEQPSKASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=258K, U=1.102e8)" +15,soup_denovo106_s20,68:D>S,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASSRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 296/400 (T=328K, U=1.015e8)" +0,soup_denovo30_s20,79:K>Y;80:T>Y,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGYY,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=197K, U=1.099e8)" +6,soup_denovo107_s20,73:R>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKASEKPVARTPRDPGKSARDSKVGEVKVPSRAGAGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.219e8)" +21,soup_denovo135_s20,73:K>M,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPKKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTMGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=192K, U=1.045e8)" +1,soup_denovo155_s20,22:V>P,AKDEPDAVVETPGSPERGPSTPRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKHERRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=276K, U=1.062e8)" +14,soup_denovo12_s20,75:E>L,VVETTASVDRREVRRPETDAKDPDKESERRSLDRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGLGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=180K, U=1.159e8)" +2,soup_denovo137_s20,59:V>N,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRNEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.091e8)" +15,soup_denovo106_s20,12:V>F,RARFARKGPDSFRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=265K, U=1.081e8)" +0,soup_denovo30_s20,57:A>Y;80:T>Y,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKYESEGSTPPKASPKKEGTRKTGKY,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=220K, U=1.022e8)" +1,soup_denovo155_s20,22:V>I,AKDEPDAVVETPGSPERGPSTIRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKHERRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=237K, U=1.161e8)" +14,soup_denovo12_s20,32:L>S,VVETTASVDRREVRRPETDAKDPDKESERRSSDRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=199K, U=1.057e8)" +2,soup_denovo137_s20,78:N>C,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGECKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.110e8)" +0,soup_denovo30_s20,57:A>Y,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKYESEGSTPPKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=210K, U=1.024e8)" +14,soup_denovo12_s20,74:G>L,VVETTASVDRREVRRPETDAKDPDKESERRSLDRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSLEGVPRV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=200K, U=1.062e8)" +2,soup_denovo137_s20,4:D>N,VVRNKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=194K, U=1.130e8)" +16,soup_denovo106_s20,57:S>P,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDPAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.023e8)" +1,soup_denovo155_s20,67:E>H,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=285K, U=1.152e8)" +9,soup_denovo152_s20,53:S>P,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSIPRTPKVVVDRDRDPPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=207K, U=1.006e8)" +1,soup_denovo155_s20,58:V>H,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGHAPPRVVKHERRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=225K, U=1.086e8)" +16,soup_denovo106_s20,28:P>F,RARFARKGPDSVRVDDASKSTKPRTEVFETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.008e8)" +9,soup_denovo152_s20,50:D>H,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSIPRTPKVVVDRHRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=231K, U=1.143e8)" +1,soup_denovo30_s20,18:R>P,PTEDVESTRVRASKSREPPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.136e8)" +14,soup_denovo12_s20,39:E>L,VVETTASVDRREVRRPETDAKDPDKESERRSLDRKRKGLGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 323/400 (T=271K, U=1.236e8)" +0,soup_denovo146_s20,40:K>Q;42:G>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKQAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=237K, U=1.138e8)" +7,soup_denovo107_s20,49:T>E;74:G>S,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVAREPRDPGKSARDSKVGEVKVPSRAGRSASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=274K, U=1.003e8)" +1,soup_denovo30_s20,72:E>I;74:T>I,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKIGIRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.259e8)" +9,soup_denovo152_s20,67:G>R,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSIPRTPKVVVDRDRDSPVPGRTTEKERRRRAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=225K, U=1.004e8)" +0,soup_denovo146_s20,25:T>C,KVDKDPKRSGKAAKRKPDKPRGGSCAPEVGKTDDSKEGKKAGKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=207K, U=1.264e8)" +17,soup_denovo106_s20,6:R>F,RARFAFKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.028e8)" +7,soup_denovo107_s20,59:D>H,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARHSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=229K, U=1.032e8)" +9,soup_denovo152_s20,24:G>N,SGDLKKSPGVPKVVPVDDTEVVENETPGRSAARRSSRSIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=215K, U=1.010e8)" +1,soup_denovo30_s20,16:R>L,PTEDVESTRVRASKSLERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGKT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.077e8)" +0,soup_denovo146_s20,46:P>S;47:R>S,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAGKKSSSSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=196K, U=1.039e8)" +17,soup_denovo106_s20,1:R>F,FARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.008e8)" +7,soup_denovo107_s20,50:P>C;53:P>S,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTCRDSGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=235K, U=1.057e8)" +22,soup_denovo135_s20,38:K>M,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPMMMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=207K, U=1.100e8)" +9,soup_denovo152_s20,42:T>R,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSIPRRPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=263K, U=1.001e8)" +7,soup_denovo107_s20,71:A>E,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSREGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=225K, U=1.133e8)" +2,soup_denovo155_s20,22:V>P,AKDEPDAVVETPGSPERGPSTPRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=250K, U=1.017e8)" +0,soup_denovo146_s20,11:K>C,KVDKDPKRSGCAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAGKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=209K, U=1.062e8)" +22,soup_denovo135_s20,37:M>K,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPKKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=236K, U=1.176e8)" +2,soup_denovo30_s20,18:R>P;20:E>P,PTEDVESTRVRASKSREPPPPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 129/400 (T=199K, U=1.050e8)" +18,soup_denovo106_s20,68:D>S,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASSRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.024e8)" +7,soup_denovo107_s20,27:V>C,RKSGDRVEPPEPPESARPESGEKRSRCVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=262K, U=1.019e8)" +0,soup_denovo146_s20,42:G>W;43:K>W,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAWWKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=219K, U=1.373e8)" +2,soup_denovo30_s20,18:R>P;20:E>P,PTEDVESTRVRASKSREPPPPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 124/400 (T=195K, U=1.057e8)" +23,soup_denovo135_s20,38:K>M,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPMMMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=214K, U=1.104e8)" +2,soup_denovo155_s20,54:T>L,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVLAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=218K, U=1.020e8)" +0,soup_denovo146_s20,79:P>C;80:G>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAGKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKCC,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=197K, U=1.091e8)" +2,soup_denovo30_s20,72:E>Y;79:K>Y;80:T>Y,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKYGTRKTGYY,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.011e8)" +19,soup_denovo106_s20,69:R>S,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDSAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=218K, U=1.081e8)" +3,soup_denovo137_s20,28:P>N,VVRDKEPVKRASSDSESGPVDKSVTGENPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 277/400 (T=248K, U=1.052e8)" +8,soup_denovo107_s20,74:G>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 122/400 (T=191K, U=1.104e8)" +2,soup_denovo155_s20,51:S>G,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGGPVTAPGVAPPRVVKHHRRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=215K, U=1.032e8)" +2,soup_denovo30_s20,56:K>Y;57:A>Y;80:T>Y,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREYYESEGSTPPKASPKKEGTRKTGKY,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.059e8)" +10,soup_denovo152_s20,2:G>L;3:D>L,SLLLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=224K, U=1.124e8)" +0,soup_denovo146_s20,61:A>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAGKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=207K, U=1.018e8)" +3,soup_denovo137_s20,77:E>V,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGVNKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=240K, U=1.078e8)" +8,soup_denovo107_s20,48:R>C,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVACTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=232K, U=1.004e8)" +2,soup_denovo30_s20,3:E>R;4:D>R;65:P>R,PTRRVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPRKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=242K, U=1.191e8)" +24,soup_denovo135_s20,39:M>K,SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPMKKPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 281/400 (T=250K, U=1.001e8)" +10,soup_denovo152_s20,53:S>P,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSIPRTPKVVVDRDRDPPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=273K, U=1.016e8)" +20,soup_denovo106_s20,58:A>S,RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSSGPSRAREASDRAGRVRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.085e8)" +0,soup_denovo146_s20,34:D>L,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDLSKEGKKAGKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=188K, U=1.009e8)" +3,soup_denovo137_s20,65:S>C,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPCSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=236K, U=1.154e8)" +2,soup_denovo30_s20,9:R>L;16:R>L;17:E>L,PTEDVESTLVRASKSLLRPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 130/400 (T=200K, U=1.041e8)" +8,soup_denovo107_s20,41:A>E,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEESEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=286K, U=1.112e8)" +10,soup_denovo152_s20,33:R>I;40:P>I,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAAIRSSRSIIRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=280K, U=1.061e8)" +20,soup_denovo106_s20,3:R>F,RAFFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=275K, U=1.183e8)" +8,soup_denovo107_s20,37:K>Q;38:P>Q;40:E>Q,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEQQSQASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=211K, U=1.013e8)" +10,soup_denovo152_s20,73:E>R;74:G>R,SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADRRTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=239K, U=1.146e8)" +3,soup_denovo137_s20,76:G>V,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAVENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=217K, U=1.025e8)" +1,soup_denovo146_s20,23:G>C;24:S>C;25:T>C,KVDKDPKRSGKAAKRKPDKPRGCCCAPEVGKTDDSKEGKKAGKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=222K, U=1.151e8)" +9,soup_denovo107_s20,72:G>A;79:V>E,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAARGASKDER,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.045e8)" +3,soup_denovo155_s20,39:E>M,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKMVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=237K, U=1.026e8)" +1,soup_denovo146_s20,47:R>S,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAGKKSPSSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=189K, U=1.004e8)" +21,soup_denovo106_s20,21:T>P,RARFARKGPDSVRVDDASKSPKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=239K, U=1.051e8)" +9,soup_denovo107_s20,46:V>S;61:K>S,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPSARTPRDPGKSARDSSVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.023e8)" +3,soup_denovo155_s20,52:Q>P,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=213K, U=1.057e8)" +3,soup_denovo30_s20,18:R>P;20:E>P,PTEDVESTRVRASKSREPPPPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.094e8)" +9,soup_denovo107_s20,49:T>S,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARSPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=209K, U=1.150e8)" +1,soup_denovo146_s20,11:K>C,KVDKDPKRSGCAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAGKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=205K, U=1.006e8)" +3,soup_denovo155_s20,52:Q>P,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=199K, U=1.048e8)" +9,soup_denovo107_s20,35:E>C,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSCEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=223K, U=1.017e8)" +1,soup_denovo146_s20,12:A>C;79:P>Q,KVDKDPKRSGKCAKRKPDKPRGGSTAPEVGKTDDSKEGKKAGKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKQG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=214K, U=1.155e8)" +3,soup_denovo30_s20,20:E>P,PTEDVESTRVRASKSRERPPPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 362/400 (T=329K, U=1.036e8)" +26,soup_denovo135_s20,37:M>K,SYADKAKGASRPPGDTTGGGTPVKPPGAPEMMSVSPKKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.033e8)" +3,soup_denovo155_s20,69:R>T;76:A>G;77:T>G,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRTDPKDTAGGGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=254K, U=1.050e8)" +9,soup_denovo107_s20,39:S>E,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPEEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=222K, U=1.064e8)" +1,soup_denovo146_s20,27:P>C,KVDKDPKRSGKAAKRKPDKPRGGSTACEVGKTDDSKEGKKAGKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=202K, U=1.011e8)" +3,soup_denovo30_s20,72:E>Y;79:K>Y;80:T>Y,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKYGTRKTGYY,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=251K, U=1.005e8)" +11,soup_denovo152_s20,3:R>L,SGLLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=209K, U=1.091e8)" +3,soup_denovo155_s20,37:R>G,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGGKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=223K, U=1.107e8)" +9,soup_denovo107_s20,74:G>S,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRSASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=258K, U=1.005e8)" +1,soup_denovo146_s20,66:S>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAGKKSPRSSVSKVGDRVKTDAPDRRQPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=226K, U=1.082e8)" +11,soup_denovo152_s20,66:R>Y,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKERRYGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=222K, U=1.155e8)" +3,soup_denovo30_s20,80:T>Y,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGKY,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=237K, U=1.179e8)" +9,soup_denovo107_s20,72:G>E,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAERGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.053e8)" +11,soup_denovo152_s20,6:K>D,SGRLKDSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=207K, U=1.125e8)" +1,soup_denovo146_s20,53:V>S,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAGKKSPRSSVSKSGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=235K, U=1.035e8)" +3,soup_denovo30_s20,72:E>Y;79:K>Y,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKYGTRKTGYT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=261K, U=1.069e8)" +22,soup_denovo106_s20,69:R>S,RAFFARKGPDSVRVDDASKSTKPRTEVPFTDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDSAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.055e8)" +10,soup_denovo107_s20,80:R>Q,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVQ,conservative,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=224K, U=1.054e8)" +3,soup_denovo30_s20,18:R>P,PTEDVESTRVRASKSREPPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=229K, U=1.006e8)" +4,soup_denovo155_s20,39:E>L,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKLVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 333/400 (T=318K, U=1.024e8)" +22,soup_denovo106_s20,35:K>S,RAFFARKGPDSVRVDDASKSTKPRTEVPFTDARPSTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.089e8)" +4,soup_denovo137_s20,35:R>F,VVRDKEPFKRASSDSESGPVDKSVTGEPPRSENPFTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=212K, U=1.114e8)" +10,soup_denovo107_s20,71:A>Q,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRQGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.091e8)" +11,soup_denovo152_s20,52:D>P;53:S>P,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRPPPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=211K, U=1.023e8)" +3,soup_denovo30_s20,60:E>F;62:S>F,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESFGFTPPKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=210K, U=1.170e8)" +4,soup_denovo155_s20,68:R>T;69:R>T,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHTTDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 273/400 (T=299K, U=1.072e8)" +10,soup_denovo107_s20,74:G>E,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGREASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.100e8)" +4,soup_denovo137_s20,3:R>H,VVHDKEPFKRASSDSESGPVDKSVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=245K, U=1.035e8)" +11,soup_denovo152_s20,3:R>Y;17:D>Y,SGYLKKSPGVPKVVPVYDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=267K, U=1.012e8)" +23,soup_denovo106_s20,34:P>H;36:T>R,RAFFARKGPDSVRVDDASKSTKPRTEVPFTDARHKRTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 315/400 (T=330K, U=1.015e8)" +11,soup_denovo107_s20,10:P>S,RKSGDRVEPSEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.060e8)" +5,soup_denovo155_s20,33:V>H,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDHVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 297/400 (T=327K, U=1.080e8)" +11,soup_denovo107_s20,77:K>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASADVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=224K, U=1.010e8)" +11,soup_denovo107_s20,71:A>Q,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRQGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.146e8)" +5,soup_denovo155_s20,51:S>P,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGPQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 281/400 (T=314K, U=1.038e8)" +2,soup_denovo146_s20,43:K>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQQKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=235K, U=1.238e8)" +5,soup_denovo155_s20,22:V>F;23:R>F,AKDEPDAVVETPGSPERGQSTFFTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=224K, U=1.049e8)" +11,soup_denovo107_s20,38:P>Q,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKQSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=268K, U=1.035e8)" +6,soup_denovo30_s20,56:K>Y,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREYAESEGSTPPKASPKKEGTRKTGKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=219K, U=1.240e8)" +2,soup_denovo146_s20,24:S>C,KVDKDPKRSGKAAKRKPDKPRGGCTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=199K, U=1.033e8)" +0,soup_denovo132_s20,54:S>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKKDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=193K, U=1.226e8)" +5,soup_denovo137_s20,19:P>N,VVRDKEPFKRASSDSESGNVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=234K, U=1.105e8)" +0,soup_denovo132_s20,69:S>H,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDASKGGPEKRGRHSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=217K, U=1.045e8)" +12,soup_denovo152_s20,52:D>P,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRPSPVPGRTTEKERRRGAVVADERTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=246K, U=1.164e8)" +2,soup_denovo146_s20,46:P>S,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSSRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=255K, U=1.037e8)" +6,soup_denovo155_s20,67:H>L,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHLRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.097e8)" +12,soup_denovo107_s20,61:K>S,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSSVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.079e8)" +12,soup_denovo152_s20,13:V>P;14:V>P,SGRLKKSPGVPKPPPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADERTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=188K, U=1.026e8)" +0,soup_denovo132_s20,46:R>F;47:D>F,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGFFRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=208K, U=1.112e8)" +2,soup_denovo146_s20,11:K>C,KVDKDPKRSGCAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=196K, U=1.028e8)" +6,soup_denovo155_s20,59:A>H,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVHPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.069e8)" +0,soup_denovo132_s20,68:R>H;69:S>H,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDASKGGPEKRGHHSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=222K, U=1.157e8)" +25,soup_denovo106_s20,73:V>F,RAFFARKGPDSVRVDDASKSTKPRTEVPFTDARPFTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRFRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=214K, U=1.009e8)" +2,soup_denovo146_s20,78:K>C;79:P>C;80:G>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPCCC,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=212K, U=1.113e8)" +5,soup_denovo137_s20,70:S>R,VVRDKEPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGARSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=210K, U=1.159e8)" +6,soup_denovo155_s20,68:R>H,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHHRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.015e8)" +12,soup_denovo107_s20,80:R>E,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVE,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.046e8)" +0,soup_denovo132_s20,58:A>Y;59:S>M;60:K>F,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDYMFGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=196K, U=1.158e8)" +12,soup_denovo152_s20,53:S>P,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDPPVPGRTTEKERRRGAVVADERTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=237K, U=1.013e8)" +25,soup_denovo106_s20,29:F>S,RAFFARKGPDSVRVDDASKSTKPRTEVPSTDARPFTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=236K, U=1.070e8)" +5,soup_denovo137_s20,22:K>I,VVRDKEPFKRASSDSESGPVDIIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=206K, U=1.014e8)" +6,soup_denovo155_s20,64:V>F,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVFKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=253K, U=1.005e8)" +2,soup_denovo146_s20,79:P>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKCG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=218K, U=1.092e8)" +0,soup_denovo132_s20,58:A>Y,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDYSKGGPEKRGRSSPRASDVVKRS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=201K, U=1.230e8)" +12,soup_denovo107_s20,43:E>S,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASSKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 306/400 (T=330K, U=1.086e8)" +6,soup_denovo155_s20,8:V>L,AKDEPDALVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=244K, U=1.046e8)" +2,soup_denovo146_s20,34:D>W,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDWSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=210K, U=1.089e8)" +0,soup_denovo132_s20,66:R>H,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDASKGGPEKHGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=217K, U=1.017e8)" +26,soup_denovo106_s20,11:S>F;12:V>F,RAFFARKGPDFFRVDDASKSTKPRTEVPFTDARPFTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.007e8)" +2,soup_denovo146_s20,77:P>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGCKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=236K, U=1.013e8)" +12,soup_denovo107_s20,74:G>A,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=255K, U=1.026e8)" +26,soup_denovo106_s20,36:T>Q,RAFFARKGPDSVRVDDASKSTKPRTEVPFTDARPFQTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=269K, U=1.220e8)" +1,soup_denovo132_s20,35:K>C;54:S>K;55:D>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTAACKRARTVRVSGRDRADGTKKKVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 292/400 (T=325K, U=1.283e8)" +27,soup_denovo106_s20,4:F>S,RAFSARKGPDSVRVDDASKSTKPRTEVPFTDARPFTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.198e8)" +1,soup_denovo132_s20,45:G>F;46:R>F;47:D>F,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSFFFRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.141e8)" +7,soup_denovo155_s20,51:S>P,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGPQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=240K, U=1.095e8)" +13,soup_denovo152_s20,52:D>P;53:S>T,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRPTPVPGRTTEKYRRRGAVVADERTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=215K, U=1.104e8)" +1,soup_denovo132_s20,70:S>H,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDASKGGPEKRGRSHPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.018e8)" +3,soup_denovo146_s20,25:T>C,KVDKDPKRSGKAAKRKPDKPRGGSCAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=212K, U=1.040e8)" +27,soup_denovo106_s20,30:T>F,RAFFARKGPDSVRVDDASKSTKPRTEVPFFDARPFTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=253K, U=1.008e8)" +12,soup_denovo30_s20,79:K>Y,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGYT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=229K, U=1.022e8)" +1,soup_denovo132_s20,39:R>M,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRAMTVRVSGRDRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.007e8)" +3,soup_denovo146_s20,46:P>R;47:R>S;48:S>F,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSRSFSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=218K, U=1.090e8)" +6,soup_denovo137_s20,71:S>W,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASWVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 294/400 (T=308K, U=1.065e8)" +27,soup_denovo106_s20,7:K>H,RAFFARHGPDSVRVDDASKSTKPRTEVPFTDARPFTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.059e8)" +7,soup_denovo155_s20,64:V>H,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVHKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=262K, U=1.017e8)" +14,soup_denovo152_s20,25:E>N,SGRLKKSPGVPKVVPVDDTEVVEGNTPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGAVVADERTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.010e8)" +1,soup_denovo132_s20,58:A>I;60:K>Y,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDISYGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.274e8)" +3,soup_denovo146_s20,44:K>R,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKRSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=223K, U=1.004e8)" +6,soup_denovo137_s20,7:P>I,VVRDKFIFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=232K, U=1.112e8)" +7,soup_denovo155_s20,24:T>F,AKDEPDAVVETPGSPERGQSTVRFGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=227K, U=1.116e8)" +0,soup_denovo17_s20,52:A>Y,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDKPDVDVDPTEEYSRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=187K, U=1.077e8)" +1,soup_denovo132_s20,34:A>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSGRDRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.285e8)" +14,soup_denovo152_s20,63:Y>R,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKRRRRGAVVADERTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=267K, U=1.045e8)" +3,soup_denovo146_s20,34:D>W,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDWSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=232K, U=1.101e8)" +6,soup_denovo137_s20,70:S>N,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGANSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=219K, U=1.003e8)" +13,soup_denovo107_s20,41:A>S,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPEESSEKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.193e8)" +1,soup_denovo132_s20,55:D>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSKVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.048e8)" +14,soup_denovo152_s20,67:G>R,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRRAVVADERTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.019e8)" +0,soup_denovo17_s20,2:A>Y,GYKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDKPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=218K, U=1.017e8)" +13,soup_denovo107_s20,41:A>E,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPEEESEKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.060e8)" +0,soup_denovo17_s20,76:E>I,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDKPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGIRRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=230K, U=1.064e8)" +7,soup_denovo137_s20,6:F>W,VVRDKWPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=194K, U=1.119e8)" +4,soup_denovo146_s20,41:A>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKQQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=236K, U=1.024e8)" +0,soup_denovo129_s20,5:K>E;7:T>E,PKPEEDEAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=216K, U=1.158e8)" +13,soup_denovo107_s20,12:P>S,RKSGDRVEPPESPESARPESGEKRSRVVKETAGSEEKPEEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=284K, U=1.025e8)" +4,soup_denovo146_s20,25:T>C,KVDKDPKRSGKAAKRKPDKPRGGSCAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=241K, U=1.219e8)" +0,soup_denovo17_s20,25:S>Y,GAKTPEVSTVEEPGPRGKPTDETRYGSPVTTDVRPGVPPDKPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=240K, U=1.037e8)" +7,soup_denovo137_s20,80:R>N,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKN,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=204K, U=1.180e8)" +8,soup_denovo155_s20,59:A>H,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPFAAVKGSQVTAPGVHPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=239K, U=1.086e8)" +15,soup_denovo152_s20,17:D>L,SGRLKKSPGVPKVVPVLDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGAVVADERTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=205K, U=1.016e8)" +2,soup_denovo132_s20,59:S>F;68:R>H,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDAFKGGPEKRGHSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=223K, U=1.085e8)" +4,soup_denovo146_s20,47:R>S,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPSSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=222K, U=1.134e8)" +13,soup_denovo107_s20,57:A>H,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPEEASEKPVARTPRDPGKSHRDSKVGEVKVPSRAGRAASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.016e8)" +7,soup_denovo137_s20,71:S>W,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASWVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=221K, U=1.044e8)" +0,soup_denovo17_s20,26:G>Y,GAKTPEVSTVEEPGPRGKPTDETRSYSPVTTDVRPGVPPDKPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=223K, U=1.080e8)" +8,soup_denovo155_s20,51:S>P,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPFAAVKGPQVTAPGVAPPRVVKHHRRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=223K, U=1.054e8)" +15,soup_denovo152_s20,42:T>R,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRRPKVVVDRDRDSPVPGRTTEKYRRRGAVVADERTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=240K, U=1.025e8)" +2,soup_denovo132_s20,14:T>F;15:R>F,KKATPTGTKARDAFFPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=201K, U=1.067e8)" +0,soup_denovo129_s20,5:K>E;6:D>E,PKPEEETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=210K, U=1.012e8)" +4,soup_denovo146_s20,11:K>C,KVDKDPKRSGCAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=196K, U=1.010e8)" +13,soup_denovo107_s20,26:R>C;27:V>C;74:A>E,RKSGDRVEPPEPPESARPESGEKRSCCVKETAGSEEKPEEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGREASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.138e8)" +2,soup_denovo132_s20,56:V>K;58:A>S,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDKDSSKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.047e8)" +8,soup_denovo155_s20,16:E>F,AKDEPDAVVETPGSPFRGQSTVRTGKGRRGPDVVAGRKEVPATPFAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=216K, U=1.021e8)" +4,soup_denovo146_s20,60:D>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTCAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=222K, U=1.163e8)" +0,soup_denovo129_s20,7:T>G;8:A>E,PKPEKDGEEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 288/400 (T=286K, U=1.012e8)" +8,soup_denovo155_s20,59:A>H,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPFAAVKGSQVTAPGVHPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=204K, U=1.055e8)" +4,soup_denovo146_s20,79:P>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKQG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=253K, U=1.203e8)" +8,soup_denovo155_s20,51:S>P,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPFAAVKGPQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=218K, U=1.159e8)" +0,soup_denovo129_s20,6:D>E;12:K>E;13:R>E,PKPEKETAEEVEESSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=233K, U=1.102e8)" +3,soup_denovo132_s20,62:G>Y;72:R>K;73:A>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDASKGYPEKRGRSSPKKSDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=203K, U=1.046e8)" +0,soup_denovo17_s20,64:R>Y,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDKPDVDVDPTEEASRPRSSATKESYDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=197K, U=1.045e8)" +9,soup_denovo137_s20,71:S>N,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASNVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=178K, U=1.069e8)" +4,soup_denovo146_s20,40:K>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKQAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=198K, U=1.005e8)" +0,soup_denovo129_s20,48:D>E;49:V>K;56:V>K,PKPEKDTAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPEKPEKGKPKGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=201K, U=1.052e8)" +3,soup_denovo132_s20,56:V>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDKDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=220K, U=1.033e8)" +9,soup_denovo137_s20,80:R>N,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKN,conservative,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=222K, U=1.148e8)" +16,soup_denovo152_s20,43:P>L,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTLKVVVDRDRDSPVPGRTTEKYRRRGAVVADRRTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=221K, U=1.028e8)" +0,soup_denovo129_s20,56:V>K,PKPEKDTAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPKGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=216K, U=1.006e8)" +4,soup_denovo132_s20,33:A>S;34:A>C;35:K>C,KKATPTGTKARDATRPTGVKTKPAGEGARETTSCCKRARTVRVSGRDRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=244K, U=1.012e8)" +16,soup_denovo152_s20,18:D>N,SGRLKKSPGVPKVVPVDNTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGAVVADRRTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=258K, U=1.038e8)" +14,soup_denovo107_s20,44:K>S,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEEASSSPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.057e8)" +9,soup_denovo137_s20,70:S>C,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGACSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=205K, U=1.089e8)" +9,soup_denovo155_s20,64:V>H,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVHKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=242K, U=1.147e8)" +4,soup_denovo132_s20,1:K>F;2:K>F;60:K>F,FFATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDASFGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=204K, U=1.201e8)" +16,soup_denovo152_s20,5:K>L;43:P>L,SGRLLKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTLKVVVDRDRDSPVPGRTTEKYRRRGAVVADRRTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=225K, U=1.009e8)" +14,soup_denovo107_s20,41:A>E,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=275K, U=1.076e8)" +6,soup_denovo146_s20,41:A>Q;43:K>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKQQQKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=252K, U=1.060e8)" +9,soup_denovo155_s20,66:H>L,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKLHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=266K, U=1.103e8)" +6,soup_denovo146_s20,24:S>Q,KVDKDPKRSGKAAKRKPDKPRGGQTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=192K, U=1.012e8)" +17,soup_denovo152_s20,8:P>L;63:Y>R,SGRLKKSLGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKRRRRGAVVADRRTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 270/400 (T=308K, U=1.066e8)" +1,soup_denovo17_s20,2:A>Y,GYKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=250K, U=1.073e8)" +11,soup_denovo137_s20,80:R>N,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKN,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=196K, U=1.033e8)" +6,soup_denovo146_s20,47:R>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPQSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=192K, U=1.019e8)" +14,soup_denovo107_s20,74:A>E,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEEASSKPVARTPRDPGKSARDSKVGEVKVPSRAGREASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 267/400 (T=305K, U=1.026e8)" +1,soup_denovo17_s20,52:A>Y,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEYSRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=234K, U=1.013e8)" +6,soup_denovo146_s20,11:K>N;12:A>C,KVDKDPKRSGNCAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=231K, U=1.070e8)" +11,soup_denovo137_s20,29:P>F,VVRDKFPFKRASSDSESGPVDKIVTGEPFRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=213K, U=1.080e8)" +19,soup_denovo152_s20,53:S>W;74:R>I,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDWPVPGRTTEKYRRRGAVVADRITRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.015e8)" +1,soup_denovo129_s20,7:T>E,PKPEKEEAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 330/400 (T=296K, U=1.015e8)" +6,soup_denovo146_s20,80:G>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPC,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=222K, U=1.178e8)" +10,soup_denovo155_s20,66:H>L,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKLHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 302/400 (T=328K, U=1.003e8)" +11,soup_denovo137_s20,72:V>C,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSCEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=191K, U=1.090e8)" +1,soup_denovo17_s20,55:P>E,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRERSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=249K, U=1.001e8)" +1,soup_denovo129_s20,8:A>E,PKPEKETEEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=205K, U=1.033e8)" +1,soup_denovo17_s20,2:A>W,GWKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=195K, U=1.029e8)" +6,soup_denovo146_s20,61:A>P,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDPPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=244K, U=1.142e8)" +20,soup_denovo152_s20,68:A>V,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGVVVADRRTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=245K, U=1.105e8)" +1,soup_denovo129_s20,48:D>K;49:V>K,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPKKPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=218K, U=1.039e8)" +20,soup_denovo152_s20,12:K>F,SGRLKKSPGVPFVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGAVVADRRTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=221K, U=1.173e8)" +1,soup_denovo17_s20,1:G>Y,YAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=194K, U=1.055e8)" +5,soup_denovo132_s20,55:D>C,KKATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSGRDRADGTKSCVDASKGGPEKRGRSSPRASDVVKRS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=223K, U=1.054e8)" +11,soup_denovo155_s20,67:H>L,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHLRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.157e8)" +5,soup_denovo132_s20,45:G>F,KKATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSFRDRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=202K, U=1.028e8)" +2,soup_denovo129_s20,48:D>E,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPEVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=193K, U=1.020e8)" +5,soup_denovo132_s20,59:S>F,KKATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSGRDRADGTKSDVDAFKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=218K, U=1.007e8)" +12,soup_denovo137_s20,80:R>N,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKN,conservative,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=225K, U=1.044e8)" +12,soup_denovo155_s20,16:E>F,AKDEPDAVVETPGSPFRGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.062e8)" +2,soup_denovo17_s20,63:S>E,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKEERDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=252K, U=1.009e8)" +15,soup_denovo107_s20,38:P>Q;75:A>Q,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKQEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAQSKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.025e8)" +7,soup_denovo146_s20,41:A>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKQQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=228K, U=1.019e8)" +5,soup_denovo132_s20,56:V>K;57:D>K;58:A>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSGRDRADGTKSDKKKSKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=222K, U=1.146e8)" +12,soup_denovo137_s20,70:S>N,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGANSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=214K, U=1.117e8)" +3,soup_denovo129_s20,80:P>S,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=206K, U=1.012e8)" +12,soup_denovo155_s20,24:T>P,AKDEPDAVVETPGSPERGQSTVRPGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=266K, U=1.014e8)" +2,soup_denovo17_s20,25:S>Y,GAKTPEVSTVEEPGPRGKPTDETRYGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=205K, U=1.114e8)" +15,soup_denovo107_s20,75:A>Q,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAQSKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.060e8)" +7,soup_denovo146_s20,34:D>W,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDWSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=219K, U=1.000e8)" +5,soup_denovo132_s20,33:A>K;63:P>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTKKKKRARTVRVSGRDRADGTKSDVDASKGGKEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=249K, U=1.044e8)" +3,soup_denovo129_s20,64:K>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDDAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=224K, U=1.054e8)" +0,soup_denovo3_s20,10:K>M;11:A>P,DKPKESSTSMPEVRATKVVTSSRGVDKGEEGEPEDSKAVKVPDRSRPSEGATPSARTSVRSKVDRADDTTTEPSTADTVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=220K, U=1.034e8)" +22,soup_denovo152_s20,19:T>I,SGRLKKSPGVPKVVPVDDIEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGAVVADRRTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=242K, U=1.041e8)" +5,soup_denovo132_s20,54:S>K;55:D>K;56:V>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSGRDRADGTKKKKDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=206K, U=1.026e8)" +7,soup_denovo146_s20,34:D>W,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDWSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=227K, U=1.107e8)" +2,soup_denovo17_s20,73:T>R,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGRPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=236K, U=1.125e8)" +3,soup_denovo129_s20,36:S>P;37:A>P,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRAPPPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=242K, U=1.021e8)" +0,soup_denovo3_s20,38:A>R,DKPKESSTSKAEVRATKVVTSSRGVDKGEEGEPEDSKRVKVPDRSRPSEGATPSARTSVRSKVDRADDTTTEPSTADTVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 275/400 (T=296K, U=1.056e8)" +6,soup_denovo132_s20,33:A>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTKKKKRARTVRVSGRDRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=221K, U=1.034e8)" +0,soup_denovo3_s20,13:V>M;14:R>M,DKPKESSTSKAEMMATKVVTSSRGVDKGEEGEPEDSKAVKVPDRSRPSEGATPSARTSVRSKVDRADDTTTEPSTADTVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=234K, U=1.208e8)" +3,soup_denovo17_s20,55:P>R,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRRRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=182K, U=1.233e8)" +4,soup_denovo129_s20,51:E>K,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPKKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=195K, U=1.026e8)" +14,soup_denovo137_s20,70:S>C,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGACSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 284/400 (T=252K, U=1.076e8)" +9,soup_denovo146_s20,26:A>C;27:P>C,KVDKDPKRSGKAAKRKPDKPRGGSTCCEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=261K, U=1.024e8)" +4,soup_denovo129_s20,7:T>I,PKPEKEIAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=187K, U=1.009e8)" +9,soup_denovo146_s20,62:P>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDACDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=232K, U=1.196e8)" +4,soup_denovo17_s20,77:R>C,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGECRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=217K, U=1.052e8)" +14,soup_denovo137_s20,71:S>W,VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASWVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=209K, U=1.002e8)" +16,soup_denovo107_s20,72:G>Q,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPESESSKPVARTPRDPGKSARDSKVGEVKVPSRAQRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=223K, U=1.219e8)" +4,soup_denovo17_s20,56:R>E,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPESSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=214K, U=1.030e8)" +9,soup_denovo146_s20,18:D>C;19:K>C;20:P>C,KVDKDPKRSGKAAKRKPCCCRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=233K, U=1.002e8)" +14,soup_denovo155_s20,45:P>F,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPFAAVKGSQVTAPGVAPPRVVKHHHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 272/400 (T=309K, U=1.069e8)" +16,soup_denovo107_s20,49:T>S,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPESESSKPVARSPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=212K, U=1.035e8)" +9,soup_denovo146_s20,13:A>F;23:G>F,KVDKDPKRSGKAFKRKPDKPRGFSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=226K, U=1.044e8)" +14,soup_denovo155_s20,75:A>I,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHHRDPKDTIATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.002e8)" +0,soup_denovo3_s20,22:S>M,DKPKESSTSKAEVRATKVVTSMRGVDKGEEGEPEDSKAVKVPDRSRPSEGATPSARTSVRSKVDRADDTTTEPSTADTVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=252K, U=1.109e8)" +4,soup_denovo17_s20,19:P>R,GAKTPEVSTVEEPGPRGKRTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=224K, U=1.033e8)" +5,soup_denovo129_s20,50:P>S;51:E>K;80:P>R,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVSKKGKPVGPAVRRDKAPGRAGDPPTVKVRTR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=236K, U=1.012e8)" +7,soup_denovo132_s20,33:A>K,AFATPTGTKARDATRPTGVKTKPAGEGARETTKKKKRARTVRVSGADRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=250K, U=1.051e8)" +26,soup_denovo152_s20,62:K>R,SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTERYRRRGAVVADRRTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.014e8)" +4,soup_denovo17_s20,63:S>E,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKEERDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=202K, U=1.070e8)" +5,soup_denovo129_s20,56:V>E,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPEGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=208K, U=1.224e8)" +7,soup_denovo132_s20,45:G>F;46:A>F;47:D>F,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSFFFRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 272/400 (T=283K, U=1.031e8)" +7,soup_denovo132_s20,55:D>K,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSGADRADGTKSKVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=222K, U=1.007e8)" +7,soup_denovo132_s20,46:A>F;47:D>F,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSGFFRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=200K, U=1.021e8)" +27,soup_denovo152_s20,52:D>N,SGRLKKSPGVPKRVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRNSPVPGRTTEKYRRRGAVVADRRTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=216K, U=1.042e8)" +6,soup_denovo129_s20,64:K>D;65:A>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDDDPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=179K, U=1.109e8)" +7,soup_denovo132_s20,1:A>D;42:R>Y;43:V>D,DFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVYDSGADRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=252K, U=1.017e8)" +5,soup_denovo17_s20,52:A>Y,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEYSRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=288K, U=1.000e8)" +6,soup_denovo129_s20,50:P>K,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVKEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=197K, U=1.241e8)" +16,soup_denovo155_s20,11:T>I,AKDEPDAVVEIPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.040e8)" +15,soup_denovo137_s20,34:P>F,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENFRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=193K, U=1.065e8)" +28,soup_denovo152_s20,45:V>R,SGRLKKSPGVPKRVPVDDTEVVEGETPGRSAARRSSRIIPRTPKRVVDRDRDSPVPGRTTEKYRRRGAVVADRRTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.056e8)" +5,soup_denovo17_s20,2:A>Y,GYKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=235K, U=1.048e8)" +15,soup_denovo137_s20,39:P>N,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKVNTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.097e8)" +28,soup_denovo152_s20,65:R>P,SGRLKKSPGVPKRVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRPRGAVVADRRTRRAAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=196K, U=1.057e8)" +17,soup_denovo107_s20,27:V>C;28:V>C,RKSGDRVEPPESSESARPESGEKRSRCCKETAGSEEKPEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=212K, U=1.022e8)" +17,soup_denovo155_s20,46:A>P;47:A>P,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPPPVKGSQVTAPGVAPPRVVKHHHRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.008e8)" +5,soup_denovo17_s20,56:R>E,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPESSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=222K, U=1.161e8)" +17,soup_denovo107_s20,40:Q>E,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=244K, U=1.077e8)" +5,soup_denovo17_s20,2:A>Y,GYKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=245K, U=1.064e8)" +17,soup_denovo107_s20,13:S>E;38:P>E,RKSGDRVEPPESEESARPESGEKRSRVVKETAGSEEKEEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=239K, U=1.030e8)" +7,soup_denovo129_s20,17:T>G,PKPEKETAEEVKRSSEGGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=178K, U=1.059e8)" +12,soup_denovo146_s20,43:K>L,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQLKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=259K, U=1.151e8)" +5,soup_denovo17_s20,15:P>I,GAKTPEVSTVEEPGIRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=203K, U=1.061e8)" +7,soup_denovo120_s20,57:K>P,DKTDTERGTGSSPKGRSPSKSESKASKGVEEKDEEKADAAVVSVKSRAPDAKKARPPVPEAGDTSRATDDDSKDSKGEPR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=221K, U=1.024e8)" +17,soup_denovo107_s20,68:P>E,RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEQESSKPVARTPRDPGKSARDSKVGEVKVESRAGRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=218K, U=1.169e8)" +29,soup_denovo152_s20,61:E>R,SGRLKKSPGVPKRVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTRKYRRRGAVVADRRTRRAAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.069e8)" +7,soup_denovo129_s20,1:P>S,SKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=182K, U=1.009e8)" +5,soup_denovo17_s20,49:T>E,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPEEEASRPRSSATKESRDRDTTVPGTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=206K, U=1.046e8)" +12,soup_denovo146_s20,44:K>R,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKRSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.064e8)" +7,soup_denovo120_s20,55:R>P,DKTDTERGTGSSPKGRSPSKSESKASKGVEEKDEEKADAAVVSVKSRAPDAKKAPPKVPEAGDTSRATDDDSKDSKGEPR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=192K, U=1.008e8)" +18,soup_denovo155_s20,66:H>F,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKFHHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 367/400 (T=330K, U=1.244e8)" +7,soup_denovo129_s20,65:A>S;66:P>S,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKSSGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=225K, U=1.064e8)" +7,soup_denovo120_s20,42:V>P,DKTDTERGTGSSPKGRSPSKSESKASKGVEEKDEEKADAAVPSVKSRAPDAKKARPKVPEAGDTSRATDDDSKDSKGEPR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=193K, U=1.168e8)" +8,soup_denovo132_s20,71:P>K,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGADRADGTKSDVKASKGGPEKRGRSSKRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=215K, U=1.082e8)" +7,soup_denovo120_s20,42:V>P;57:K>L,DKTDTERGTGSSPKGRSPSKSESKASKGVEEKDEEKADAAVPSVKSRAPDAKKARPLVPEAGDTSRATDDDSKDSKGEPR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=245K, U=1.081e8)" +7,soup_denovo129_s20,74:T>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPDVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=192K, U=1.002e8)" +8,soup_denovo132_s20,2:F>A,AAATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGADRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=233K, U=1.091e8)" +16,soup_denovo137_s20,65:S>N,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPNSVGASSVEGAGENKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=194K, U=1.045e8)" +7,soup_denovo120_s20,57:K>L,DKTDTERGTGSSPKGRSPSKSESKASKGVEEKDEEKADAAVVSVKSRAPDAKKARPLVPEAGDTSRATDDDSKDSKGEPR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=177K, U=1.027e8)" +6,soup_denovo17_s20,80:R>W,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDW,conservative,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=224K, U=1.133e8)" +8,soup_denovo132_s20,49:A>F,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGADRFDGTKSDVKASKGGPEKRGRSSPRASDVVKRS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=233K, U=1.191e8)" +8,soup_denovo132_s20,58:A>K;63:P>K;64:E>K,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGADRADGTKSDVKKSKGGKKKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=203K, U=1.029e8)" +13,soup_denovo146_s20,41:A>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKQQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=293K, U=1.194e8)" +19,soup_denovo155_s20,44:P>F,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATFPAAVKGSQVTAPGVAPPRVVKHHHRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 292/400 (T=325K, U=1.033e8)" +18,soup_denovo107_s20,28:V>C;29:K>C,RKSGDEVEPPESSESARPESGEKRSRVCCETAGSEEKPEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=308K, U=1.154e8)" +0,soup_denovo171_s20,62:S>D;77:P>D,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVDERADDAGGGDARKPDTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=178K, U=1.089e8)" +13,soup_denovo146_s20,33:D>Q,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTQDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.004e8)" +0,soup_denovo171_s20,9:P>L,VAESGVRKLRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=179K, U=1.143e8)" +13,soup_denovo146_s20,37:E>R,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKRGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.137e8)" +0,soup_denovo171_s20,56:S>P;57:E>P,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVAPPGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=176K, U=1.042e8)" +17,soup_denovo137_s20,71:S>C,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASCVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=233K, U=1.016e8)" +9,soup_denovo132_s20,71:P>K,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGADRADGTKSDVKASKGGPEKRGRSSKRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=273K, U=1.082e8)" +0,soup_denovo171_s20,17:D>L;18:P>R;19:D>R,VAESGVRKPRVRRATALRRVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=196K, U=1.021e8)" +18,soup_denovo107_s20,17:R>M,RKSGDEVEPPESSESAMPESGEKRSRVVKETAGSEEKPEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=214K, U=1.178e8)" +9,soup_denovo132_s20,1:A>H,HFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGADRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=213K, U=1.008e8)" +14,soup_denovo146_s20,20:P>L;21:R>L;22:G>L,KVDKDPKRSGKAAKRKPDKLLLGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=230K, U=1.159e8)" +0,soup_denovo171_s20,40:S>K,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSKADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=215K, U=1.020e8)" +18,soup_denovo107_s20,74:A>Q,RKSGDEVEPPESSESARPESGEKRSRVVKETAGSEEKPEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRQASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=247K, U=1.094e8)" +9,soup_denovo132_s20,58:A>K;59:S>K,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGADRADGTKSDVKKKKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=213K, U=1.193e8)" +18,soup_denovo137_s20,7:P>F,VVRDKFFFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=210K, U=1.091e8)" +0,soup_denovo171_s20,5:G>L;6:V>L;7:R>L,VAESLLLKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=191K, U=1.008e8)" +7,soup_denovo17_s20,73:T>Y,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPYYPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=210K, U=1.088e8)" +14,soup_denovo146_s20,60:D>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTCCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=210K, U=1.204e8)" +20,soup_denovo155_s20,19:Q>P,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=224K, U=1.118e8)" +9,soup_denovo132_s20,45:G>A;47:D>A,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSAAARADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=205K, U=1.091e8)" +0,soup_denovo171_s20,62:S>D,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVDERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=199K, U=1.197e8)" +18,soup_denovo137_s20,70:S>W,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGAWSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=200K, U=1.016e8)" +14,soup_denovo146_s20,52:K>W,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSWVGDRVKTDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=232K, U=1.078e8)" +9,soup_denovo132_s20,38:A>F,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRFRTVRKSGADRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=238K, U=1.078e8)" +20,soup_denovo155_s20,67:F>H,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=233K, U=1.055e8)" +0,soup_denovo127_s20,2:K>I;20:P>I,KIEEAGTSPRGPVTDEGTRIVAARKDDPTERKRDTADDRAKRVEVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 122/400 (T=183K, U=1.055e8)" +7,soup_denovo17_s20,73:T>Y,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPYYPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=217K, U=1.112e8)" +1,soup_denovo171_s20,8:K>L;9:P>R,VAESGVRLRRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=216K, U=1.045e8)" +9,soup_denovo132_s20,1:A>F;59:S>F;60:K>F,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGADRADGTKSDVKAFFGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=207K, U=1.007e8)" +19,soup_denovo137_s20,64:P>N,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKNSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=194K, U=1.232e8)" +7,soup_denovo17_s20,25:S>Y,GAKTPEVSTVEEPGPRGKPTDETRYGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=182K, U=1.017e8)" +20,soup_denovo155_s20,67:F>H,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 268/400 (T=297K, U=1.050e8)" +1,soup_denovo171_s20,77:P>D,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPDTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=207K, U=1.051e8)" +19,soup_denovo137_s20,39:P>N,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNNTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=216K, U=1.113e8)" +0,soup_denovo127_s20,16:E>N,KKEEAGTSPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRVEVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=190K, U=1.174e8)" +1,soup_denovo171_s20,9:P>L;10:R>L;11:V>L,VAESGVRKLLLRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=188K, U=1.037e8)" +20,soup_denovo155_s20,20:S>P,AKDEPDAVVETPGSPERGQPTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=263K, U=1.114e8)" +11,soup_denovo129_s20,80:P>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRDDKAPGRAGDPPTVKVRTD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=191K, U=1.203e8)" +15,soup_denovo146_s20,43:K>S,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQSKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=267K, U=1.103e8)" +0,soup_denovo127_s20,49:G>Y,KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAKRVEVSSRYRRPRSRPVRTDRRRKEDATARREETKGRGAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=207K, U=1.090e8)" +1,soup_denovo171_s20,56:S>P;57:E>P,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVAPPGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=224K, U=1.159e8)" +11,soup_denovo129_s20,7:T>E,PKPEKEEAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRDDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=221K, U=1.060e8)" +15,soup_denovo146_s20,58:K>C;59:T>C;60:D>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVCCCCPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=234K, U=1.071e8)" +1,soup_denovo171_s20,61:V>D;78:T>D,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVADSERADDAGGGDARKPPDRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=178K, U=1.059e8)" +20,soup_denovo137_s20,77:E>N,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGNNNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=193K, U=1.045e8)" +0,soup_denovo127_s20,40:A>P;41:K>P,KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRPPRVEVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=239K, U=1.004e8)" +11,soup_denovo129_s20,80:P>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRDDKAPGRAGDPPTVKVRTD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=191K, U=1.077e8)" +1,soup_denovo171_s20,17:D>R;18:P>R;19:D>R,VAESGVRKPRVRRATARRRVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.045e8)" +15,soup_denovo146_s20,67:P>N,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSNGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=203K, U=1.021e8)" +20,soup_denovo137_s20,77:E>N,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGNNNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=187K, U=1.015e8)" +11,soup_denovo129_s20,61:R>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVDDDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=192K, U=1.240e8)" +19,soup_denovo107_s20,40:Q>H,RKSGDEEEPPESSESARPESGEKRSRVVKETAGSEEKPEHESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.103e8)" +10,soup_denovo132_s20,15:R>F,FFATPTGTKARDATFPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=210K, U=1.069e8)" +11,soup_denovo129_s20,7:T>E;59:A>E,PKPEKEEAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPEVRDDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=203K, U=1.061e8)" +19,soup_denovo107_s20,38:P>E,RKSGDEEEPPESSESARPESGEKRSRVVKETAGSEEKEEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=298K, U=1.017e8)" +8,soup_denovo17_s20,40:E>R,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 382/400 (T=327K, U=1.043e8)" +10,soup_denovo132_s20,1:F>K,KFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=222K, U=1.010e8)" +21,soup_denovo137_s20,27:E>N,VVRDKFPFFRASSDSESGPVDKIVTGNPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 238/400 (T=227K, U=1.080e8)" +2,soup_denovo171_s20,58:G>P,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEPVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=178K, U=1.000e8)" +21,soup_denovo155_s20,15:P>F,AKDEPDAVVETPGSFERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.105e8)" +10,soup_denovo132_s20,71:P>K,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGPEKRGRSSKRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=184K, U=1.021e8)" +0,soup_denovo127_s20,49:G>Y,KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAKRVEVSSRYRRPRSRPVRTDRRRKEDATARREETKGRGAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=209K, U=1.185e8)" +16,soup_denovo146_s20,47:R>F,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPFSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=202K, U=1.016e8)" +21,soup_denovo137_s20,39:P>N,VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNNTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.031e8)" +19,soup_denovo107_s20,40:Q>E,RKSGDEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 343/400 (T=330K, U=1.002e8)" +8,soup_denovo17_s20,52:A>E,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPERPDVDVDPTEEESRPRSSATKESRDRDTTVPYTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=279K, U=1.111e8)" +2,soup_denovo171_s20,60:A>D;61:V>D,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVDDSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=203K, U=1.132e8)" +10,soup_denovo132_s20,1:F>H;2:F>A,HAATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=197K, U=1.101e8)" +2,soup_denovo171_s20,53:S>R,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATRVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.002e8)" +21,soup_denovo155_s20,35:A>H,AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVHGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=265K, U=1.060e8)" +19,soup_denovo107_s20,41:E>S;53:P>S;54:G>Q,RKSGDEEEPPESSESARPESGEKRSRVVKETAGSEEKPEQSSSKPVARTPRDSQKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=261K, U=1.005e8)" +16,soup_denovo146_s20,32:T>W,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKWDDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=242K, U=1.053e8)" +10,soup_denovo132_s20,2:F>K,FKATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=199K, U=1.305e8)" +8,soup_denovo17_s20,52:A>M,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPERPDVDVDPTEEMSRPRSSATKESRDRDTTVPYTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=274K, U=1.034e8)" +2,soup_denovo171_s20,8:K>L;13:R>L,VAESGVRLPRVRLATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=177K, U=1.014e8)" +16,soup_denovo146_s20,62:P>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDCCDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=208K, U=1.025e8)" +12,soup_denovo129_s20,59:A>E;60:V>E,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPEERDDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=219K, U=1.088e8)" +10,soup_denovo132_s20,63:P>K,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGKEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=205K, U=1.216e8)" +8,soup_denovo17_s20,52:A>E,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPERPDVDVDPTEEESRPRSSATKESRDRDTTVPYTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=230K, U=1.034e8)" +0,soup_denovo6_s20,4:D>L;55:S>L,REKLKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDPADGSKVVTAAVSLSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=223K, U=1.059e8)" +12,soup_denovo129_s20,61:R>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVDDDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=215K, U=1.007e8)" +10,soup_denovo132_s20,1:F>K;2:F>K,KKATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=201K, U=1.009e8)" +3,soup_denovo171_s20,10:R>L;11:V>L,VAESGVRKPLLRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=217K, U=1.100e8)" +0,soup_denovo6_s20,61:R>F,REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDPADGSKVVTAAVSSSGPDTFAVPAEDPTPDSRTTSSEPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 296/400 (T=285K, U=1.043e8)" +3,soup_denovo171_s20,79:R>D,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTDP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=192K, U=1.002e8)" +17,soup_denovo146_s20,46:P>S,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSSRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.129e8)" +0,soup_denovo6_s20,60:T>F;61:R>M,REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDPADGSKVVTAAVSSSGPDFMAVPAEDPTPDSRTTSSEPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=232K, U=1.002e8)" +11,soup_denovo132_s20,63:P>S,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGSEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=181K, U=1.038e8)" +3,soup_denovo171_s20,53:S>R;54:V>R,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATRRASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 248/400 (T=234K, U=1.035e8)" +1,soup_denovo127_s20,41:K>Q;47:S>Q;48:R>Q,KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAQRQEVSQQGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=264K, U=1.000e8)" +0,soup_denovo6_s20,14:D>L;15:S>L,REKDKVDKKGAGKLLKRVDREAKSTKPTRKSSPKERVTARDPADGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=230K, U=1.055e8)" +17,soup_denovo146_s20,18:D>P,KVDKDPKRSGKAAKRKPPKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=266K, U=1.080e8)" +11,soup_denovo132_s20,71:P>K,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGPEKRGRSSKRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=247K, U=1.078e8)" +20,soup_denovo107_s20,40:E>S,RKSGDEEEPPESSESARPESGEKRSRVVKETAGSEEKPESESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.170e8)" +0,soup_denovo6_s20,14:D>L;53:V>L;54:S>L,REKDKVDKKGAGKLSKRVDREAKSTKPTRKSSPKERVTARDPADGSKVVTAALLSSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=227K, U=1.152e8)" +13,soup_denovo129_s20,75:V>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRDDKAPGRAGDPPTDKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=226K, U=1.061e8)" +22,soup_denovo155_s20,61:P>H,AKDEPDAVVETPGSPERGQSTVFTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPHRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.026e8)" +9,soup_denovo17_s20,49:T>E,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPERPDVDVDPEEEASRPRSSATKESRDRDTTVPYTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=228K, U=1.021e8)" +11,soup_denovo132_s20,45:G>A;46:F>A,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSAADRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=186K, U=1.113e8)" +0,soup_denovo6_s20,80:V>N,REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDPADGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPN,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=203K, U=1.077e8)" +18,soup_denovo146_s20,4:K>C;5:D>C;6:P>C,KVDCCCKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.160e8)" +1,soup_denovo127_s20,20:P>I,KKEEAGTSPRGPVTDEGTRIVAARKDDPTERKRDTADDRAKRQEVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=193K, U=1.154e8)" +9,soup_denovo17_s20,78:R>W,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPERPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERWDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=227K, U=1.257e8)" +11,soup_denovo132_s20,38:A>F,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRFRTVRKSGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=206K, U=1.046e8)" +23,soup_denovo137_s20,7:P>F,VVRDKFFFFRASNDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.083e8)" +20,soup_denovo107_s20,5:D>E,RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.134e8)" +0,soup_denovo6_s20,18:V>F;40:R>F;61:R>F,REKDKVDKKGAGKDSKRFDREAKSTKPTRKSSPKERVTAFDPADGSKVVTAAVSSSGPDTFAVPAEDPTPDSRTTSSEPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 314/400 (T=287K, U=1.030e8)" +18,soup_denovo146_s20,58:K>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVCTDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.058e8)" +11,soup_denovo132_s20,76:V>C,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGPEKRGRSSPRASDCVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=181K, U=1.034e8)" +20,soup_denovo107_s20,5:D>E,RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=256K, U=1.060e8)" +1,soup_denovo127_s20,49:G>I;50:R>Y;75:K>I,KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAKRQEVSSRIYRPRSRPVRTDRRRKEDATARREETIGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=192K, U=1.034e8)" +11,soup_denovo132_s20,45:G>A;47:D>A,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSAFARADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=192K, U=1.034e8)" +19,soup_denovo146_s20,60:D>S;62:P>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTSCCDRRSPGSVGPEAPGPKPG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 121/400 (T=193K, U=1.016e8)" +1,soup_denovo127_s20,1:K>Q,QKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAKRQEVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=187K, U=1.055e8)" +23,soup_denovo137_s20,72:V>W,VVRDKFPFFRASNDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSWEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=194K, U=1.008e8)" +1,soup_denovo127_s20,25:K>I,KKEEAGTSPRGPVTDEGTRPVAARIDDPTERKRDTADDRAKRQEVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=201K, U=1.019e8)" +19,soup_denovo146_s20,51:S>W,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVWKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=261K, U=1.059e8)" +14,soup_denovo129_s20,75:V>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRDDKAPGRAGDPPTDKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=187K, U=1.050e8)" +5,soup_denovo171_s20,31:P>R,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 266/400 (T=244K, U=1.168e8)" +12,soup_denovo132_s20,61:G>K,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKKGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=190K, U=1.030e8)" +14,soup_denovo129_s20,61:R>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVDDDKAPGRAGDPPTVKVRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=189K, U=1.157e8)" +5,soup_denovo171_s20,7:R>L,VAESGVLKPRVRRATADPDVKPTAAKVPRRPVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=179K, U=1.029e8)" +24,soup_denovo155_s20,34:V>H,AKDEPDALVETPGSPERGQSTVFTGKGRRGPDVHAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.194e8)" +12,soup_denovo132_s20,62:G>K;63:P>K;64:E>F,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGKKFKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=198K, U=1.086e8)" +20,soup_denovo146_s20,51:S>W,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVWKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=280K, U=1.003e8)" +5,soup_denovo171_s20,65:A>C;67:D>C,VAESGVRKPRVRRATADPDVKPTAAKVPRRPVVPKSKDSSADEGARAPESATSVASEGVAVSERCDCAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.016e8)" +10,soup_denovo17_s20,40:R>M,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPMRPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.146e8)" +24,soup_denovo155_s20,26:K>F,AKDEPDALVETPGSPERGQSTVFTGFGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=278K, U=1.177e8)" +12,soup_denovo132_s20,1:F>A;46:F>A;61:G>A,AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGADRADGTKSDVKASKAGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.027e8)" +21,soup_denovo107_s20,42:S>E,RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEEESKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=279K, U=1.106e8)" +10,soup_denovo17_s20,1:G>Y,YAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=268K, U=1.042e8)" +15,soup_denovo129_s20,56:V>S;64:K>S;77:V>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPSGPAVRDDSAPGRAGDPPTVKDRTP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=219K, U=1.134e8)" +21,soup_denovo107_s20,28:V>E,RKSGEEEEPPESSESARPESGEKRSRVEKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=242K, U=1.019e8)" +1,soup_denovo6_s20,4:D>L,REKLKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDPKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=200K, U=1.093e8)" +13,soup_denovo132_s20,39:R>F,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRAFTVRKSGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=239K, U=1.074e8)" +25,soup_denovo155_s20,22:V>F,AKDEPDALVETPGSPERGQSTFFTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 370/400 (T=330K, U=1.254e8)" +21,soup_denovo107_s20,18:P>Q;19:E>Q;20:S>Q,RKSGEEEEPPESSESARQQQGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.009e8)" +24,soup_denovo137_s20,35:N>Y,VVRDKFPFFRASNDSESGPVDKIVTGEPPRSENPYTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=221K, U=1.058e8)" +13,soup_denovo132_s20,3:A>K,FFKTPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=191K, U=1.122e8)" +21,soup_denovo107_s20,28:V>E,RKSGEEEEPPESSESARPESGEKRSRVEKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.003e8)" +6,soup_denovo171_s20,78:T>D,VAESGVRKPRVRRATADPDVKPTAAKVPRRPVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPDRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=178K, U=1.052e8)" +25,soup_denovo155_s20,9:V>F,AKDEPDALFETPGSPERGQSTVFTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=265K, U=1.027e8)" +16,soup_denovo129_s20,80:P>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRDDKAPGRAGDPPTVKVRTD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=179K, U=1.137e8)" +2,soup_denovo127_s20,8:S>N,KKEEAGTNPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRNNVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=247K, U=1.094e8)" +24,soup_denovo137_s20,14:D>N,VVRDKFPFFRASNNSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.127e8)" +6,soup_denovo171_s20,30:R>D,VAESGVRKPRVRRATADPDVKPTAAKVPRDPVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=204K, U=1.141e8)" +16,soup_denovo129_s20,80:P>D,PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRDDKAPGRAGDPPTVKVRTD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.062e8)" +2,soup_denovo127_s20,43:N>Q,KKEEAGTSPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRQNVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 267/400 (T=273K, U=1.028e8)" +22,soup_denovo107_s20,72:E>S,RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRASRAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=243K, U=1.139e8)" +6,soup_denovo171_s20,27:V>D;29:R>D,VAESGVRKPRVRRATADPDVKPTAAKDPDRPVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=178K, U=1.196e8)" +25,soup_denovo137_s20,3:R>N,VVNDKFPFFRASNDSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=182K, U=1.049e8)" +6,soup_denovo171_s20,43:E>K;44:G>Q;73:A>K,VAESGVRKPRVRRATADPDVKPTAAKVPRRPVVPKSKDSSADKQARAPESATSVASEGVAVSERADDAGGGDKRKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=182K, U=1.010e8)" +2,soup_denovo127_s20,48:R>Y,KKEEAGTSPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRNNVSSYGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=194K, U=1.154e8)" +26,soup_denovo155_s20,10:E>F,AKDEPDALVFTPGSPERGQSTVFTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=268K, U=1.062e8)" +23,soup_denovo146_s20,59:T>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKCDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.008e8)" +22,soup_denovo107_s20,49:T>E,RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVAREPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=260K, U=1.035e8)" +14,soup_denovo132_s20,47:D>A,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFARADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=190K, U=1.119e8)" +6,soup_denovo171_s20,13:R>P,VAESGVRKPRVRPATADPDVKPTAAKVPRRPVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.071e8)" +25,soup_denovo137_s20,77:E>R,VVRDKFPFFRASNDSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGRNNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=177K, U=1.099e8)" +2,soup_denovo127_s20,48:R>Q,KKEEAGTSPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRNNVSSQGRRPRSRPVRTDRRRKEDATARREETKGRGAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=192K, U=1.161e8)" +23,soup_denovo146_s20,78:K>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPCPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.041e8)" +22,soup_denovo107_s20,72:E>Q;74:A>Q,RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAQRQASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=229K, U=1.172e8)" +26,soup_denovo155_s20,24:T>P,AKDEPDALVETPGSPERGQSTVFPGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.032e8)" +14,soup_denovo132_s20,62:G>K,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGKPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=208K, U=1.040e8)" +2,soup_denovo127_s20,61:R>T,KKEEAGTSPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRNNVSSRGRRPRSRPVRTDTRRKEDATARREETKGRGAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=206K, U=1.161e8)" +2,soup_denovo127_s20,24:R>C;25:K>C;50:R>N,KKEEAGTSPRGPVTDNGTRPVAACCDDPTERKRDTADDRAKRNNVSSRGNRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=194K, U=1.166e8)" +14,soup_denovo132_s20,44:S>H;70:S>H,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKHGFDRADGTKSDVKASKGGPEKRGRSHPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=226K, U=1.071e8)" +26,soup_denovo137_s20,4:D>F,VVRFKFPFFRASNDSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.320e8)" +2,soup_denovo127_s20,46:S>T,KKEEAGTSPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRNNVTSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=213K, U=1.013e8)" +11,soup_denovo17_s20,33:V>R,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDRRPGVPPRRPDVDVDPTEEYSRPRSSATKESRDRDTTVPYTPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=252K, U=1.001e8)" +7,soup_denovo171_s20,2:A>C,VCESGVRKPRVRRATADPDVKPTAAKVPRRPVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=205K, U=1.123e8)" +25,soup_denovo146_s20,75:P>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEACGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=261K, U=1.240e8)" +23,soup_denovo107_s20,71:A>E,RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSREERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.049e8)" +26,soup_denovo137_s20,1:V>P,PVRDKFPFFRASNDSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=180K, U=1.043e8)" +7,soup_denovo171_s20,64:R>D,VAESGVRKPRVRRATADPDVKPTAAKVPRRPVVPKSKDSSADEGARAPESATSVASEGVAVSEDADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=215K, U=1.184e8)" +27,soup_denovo155_s20,21:T>P,AKDEPDALVETPGSPERGQSPVFTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=277K, U=1.001e8)" +23,soup_denovo107_s20,18:P>Q,RKSGEEEEPPESSESARQESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 244/400 (T=288K, U=1.008e8)" +2,soup_denovo6_s20,60:T>F;61:R>F,REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDKKDGSKVVTAAVSSSGPDFFAVPAEDPTPDSRTTSSEPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=196K, U=1.119e8)" +23,soup_denovo107_s20,48:R>E;49:T>Q;50:P>E,RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVAEQERDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=212K, U=1.086e8)" +27,soup_denovo137_s20,26:G>N,VVRDKFPFFRASNDSESGPVDKIVTNEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=201K, U=1.012e8)" +3,soup_denovo127_s20,8:S>N,KKEEAGTNPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRNNVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=196K, U=1.104e8)" +2,soup_denovo6_s20,4:D>L,REKLKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDKKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=210K, U=1.054e8)" +3,soup_denovo127_s20,43:N>G,KKEEAGTSPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRGNVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=202K, U=1.060e8)" +27,soup_denovo137_s20,13:N>D,VVRDKFPFFRASDDSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=185K, U=1.041e8)" +3,soup_denovo127_s20,41:K>Q;47:S>Q;48:R>Y,KKEEAGTSPRGPVTDNGTRPVAARKDDPTERKRDTADDRAQRNNVSQYGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=208K, U=1.018e8)" +24,soup_denovo107_s20,13:S>E,RKSGEEEEPPESEESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.042e8)" +28,soup_denovo137_s20,73:E>W,VVRDKFPFFRASNDSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVWGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.201e8)" +2,soup_denovo6_s20,13:K>F;14:D>F,REKDKVDKKGAGFFSKRVDREAKSTKPTRKSSPKERVTARDKKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=220K, U=1.087e8)" +24,soup_denovo107_s20,53:P>E;54:G>E,RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDEEKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.102e8)" +28,soup_denovo155_s20,24:F>P,AKDEPDALVETPGSPERGQSTVFPGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=273K, U=1.087e8)" +15,soup_denovo132_s20,39:R>K;40:T>K,FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRAKKVKKKGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=253K, U=1.101e8)" +8,soup_denovo171_s20,9:R>L;10:R>L;11:V>D,VAESGVRKLLDRRATADPDVKPTAAKVPRRDVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=227K, U=1.083e8)" +24,soup_denovo107_s20,73:R>E,RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAEEAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=261K, U=1.011e8)" +28,soup_denovo146_s20,61:A>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=215K, U=1.019e8)" +12,soup_denovo17_s20,74:P>E,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEYSRPRSSATKESRDRDTTVPYYEGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=261K, U=1.052e8)" +28,soup_denovo137_s20,57:R>W,VVRDKFPFFRASNDSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKEWRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=182K, U=1.076e8)" +8,soup_denovo171_s20,14:A>P;15:T>P,VAESGVRKRRVRRPPADPDVKPTAAKVPRRDVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=228K, U=1.138e8)" +5,soup_denovo127_s20,16:N>M,KKEEAGTSPRGPVTDMGTRPVAARKDDPTERKRDTADDRAKRNNVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=187K, U=1.092e8)" +28,soup_denovo146_s20,61:A>C,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.057e8)" +12,soup_denovo17_s20,4:T>R,GAKRPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEYSRPRSSATKESRDRDTTVPYYPGERRDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=267K, U=1.123e8)" +28,soup_denovo155_s20,17:R>L,AKDEPDALVETPGSPELGQSTVFFGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=265K, U=1.151e8)" +28,soup_denovo137_s20,14:D>N,VVRDKFPFFRASNNSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=212K, U=1.132e8)" +28,soup_denovo146_s20,61:A>W,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDWPDRRSPGSVGPEAPGPKPG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.045e8)" +26,soup_denovo107_s20,15:S>E,RKSGEEEEPPESSEEARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.003e8)" +5,soup_denovo127_s20,43:N>G,KKEEAGTSPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRGNVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=239K, U=1.074e8)" diff --git a/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374123.a16r1n19.18790.0.v2 b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374123.a16r1n19.18790.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..9c4ad411b077c29db82038e08cb834260637bca4 --- /dev/null +++ b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374123.a16r1n19.18790.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:427d4833ee139127f143bacf70752ee380f97e27669d610270135f269432f94b +size 18480 diff --git a/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374129.a16r3n08.14161.0.v2 b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374129.a16r3n08.14161.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..d5dfeb0836d22c0d49016e873a63ac7457093268 --- /dev/null +++ b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374129.a16r3n08.14161.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a17d1afe253b2a3f6e7a4776ffb3540d263064939fdf78c48e8f46f632a168cb +size 78 diff --git a/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374133.h18r1n07.20282.0.v2 b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374133.h18r1n07.20282.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..f0015eb2a81f5583cd14b2d42d29f94509014d7c --- /dev/null +++ b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374133.h18r1n07.20282.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d056d71371dd66b38936f1784ebe24360a721c161b675f2d23702ba00a2e8632 +size 18480 diff --git a/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374144.h17r2n01.19169.0.v2 b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374144.h17r2n01.19169.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..2e4a50462555d07bf77a5773b12dc881cbf00410 --- /dev/null +++ b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374144.h17r2n01.19169.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4515c0782c1628e8a449583424e4bd95b719a75a03dc092dc58cf1ae174a3eba +size 18480 diff --git a/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374148.a18r4n00.27582.0.v2 b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374148.a18r4n00.27582.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..c0bc159723e3529d254ac5d0adff4c0f1e1f41d1 --- /dev/null +++ b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374148.a18r4n00.27582.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:846059e06d2e2263a7ccd88e8b2cfc4faf8f9f09ff45c6bcdf6fb104639f0e84 +size 18480 diff --git a/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374161.a16r3n19.25867.0.v2 b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374161.a16r3n19.25867.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..58bf049f91e0f0753a6970a4f48691a1389d2d81 --- /dev/null +++ b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374161.a16r3n19.25867.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ecccc4fa8ce529d7f4060110d27593854be23f108227252186784f4a9987d9e3 +size 18480 diff --git a/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374168.a18r1n08.20067.0.v2 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sha256:d3aa5ce5360db3aeacaaf98b964ef78fcc5d9be1658867c29596cd58acc6f9f5 +size 14796 diff --git a/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374181.a02r3n11.11269.0.v2 b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374181.a02r3n11.11269.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..44410076e3f5ad822b7eefa341942e72ba275921 --- /dev/null +++ b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374181.a02r3n11.11269.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:40849963abf6c21e4e9d5d769c2f8487364d6cf75d04b03a57cb683514e4cdee +size 14182 diff --git a/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374182.a14r3n02.25321.0.v2 b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374182.a14r3n02.25321.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..2e6f68a38363daf272c43ea4fd73fda658b5fba8 --- /dev/null +++ b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374182.a14r3n02.25321.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45f0e15c7cb801ae1a25099480dd320ada16ba9e422e09653400ce0a88c748de +size 674 diff --git a/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374667.a16r3n08.22911.0.v2 b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374667.a16r3n08.22911.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..66a846b11aab3ca96dad0f0f4d5855691d698e8e --- /dev/null +++ b/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374667.a16r3n08.22911.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7716891f4807a6c532b14c945eb5e18b1405f723d2aa08240683bf812904f89 +size 18480 diff --git a/soup/full20/high/runs/posttrain/tensorboard/events.out.tfevents.1787374809.a14r3n02.31023.0.v2 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0000000000000000000000000000000000000000..223e874b73e4f1c126e7fc0894b8d583bf148ae3 --- /dev/null +++ b/soup/full20/high/runs/posttrain/train.log @@ -0,0 +1,5869 @@ +[2026-08-22 12:45:54,221] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_05/denovo133_s20.cif +[2026-08-22 12:45:54,232] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SVDPSAKDVAPSTDGDAGAVDVASPTKKGS... n_res=80 +[2026-08-22 12:45:54,270] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:45:54,271] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:45:54,864] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_06/denovo167_s20.cif +[2026-08-22 12:45:54,883] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DADKKDRGRSAAKTKAPVDTKKVDDTPTKP... n_res=80 +[2026-08-22 12:45:54,929] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:45:54,930] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:45:58,762] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_02/denovo108_s20.cif +[2026-08-22 12:45:58,780] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: KPAEDSGRTSTGRDAEEDVSGTRPEDTRGS... n_res=80 +[2026-08-22 12:45:58,818] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:45:58,818] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:46:01,743] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_09/denovo109_s20.cif +[2026-08-22 12:46:01,763] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: PDPSASGTRRDGSEEPGDPTDGVASSGGVP... n_res=80 +[2026-08-22 12:46:01,801] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:46:01,801] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:46:17,341] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_07/denovo105_s20.cif +[2026-08-22 12:46:17,360] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: VVTSSTGVTKREADEREAPKRKARREERDE... n_res=80 +[2026-08-22 12:46:17,416] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_08/denovo101_s20.cif +[2026-08-22 12:46:17,428] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:46:17,440] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:46:17,434] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: RTTRASSVTEAGDETEPGRGRPEGTDVDDG... n_res=80 +[2026-08-22 12:46:17,507] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:46:17,508] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:46:21,159] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_01/denovo103_s20.cif +[2026-08-22 12:46:21,177] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: AKDRDRSPRPTKPPDGDSATTAPGGRSGTA... n_res=80 +[2026-08-22 12:46:21,230] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:46:21,230] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:46:45,897] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_00/denovo115_s20.cif +[2026-08-22 12:46:45,903] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_04/denovo104_s20.cif +[2026-08-22 12:46:45,902] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_03/denovo11_s20.cif +[2026-08-22 12:46:45,923] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: KPKGAKVDRATDATDSGRKSPRKVTEGSAA... n_res=80 +[2026-08-22 12:46:45,934] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: KRADEDDASAPVEDSEPEPKDKPGSARSPV... n_res=80 +[2026-08-22 12:46:45,951] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: ARSVPGDTKPAPTPASDAKPRGEAKEPDKA... n_res=80 +[2026-08-22 12:46:45,993] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:46:46,001] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:46:45,999] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:46:46,006] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:46:46,009] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:46:46,019] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:48:37,780] [INFO] [train_post.py:841] Quick-check passed: U=-1229323.8 kcal/mol, initiating dual-path exploration +[2026-08-22 12:48:45,326] [INFO] [train_post.py:841] Quick-check passed: U=-1320690.1 kcal/mol, initiating dual-path exploration +[2026-08-22 12:48:48,959] [INFO] [train_post.py:841] Quick-check passed: U=-1355094.1 kcal/mol, initiating dual-path exploration +[2026-08-22 12:49:00,038] [INFO] [train_post.py:841] Quick-check passed: U=-1332564.3 kcal/mol, initiating dual-path exploration +[2026-08-22 12:49:03,306] [INFO] [train_post.py:841] Quick-check passed: U=-1368529.3 kcal/mol, initiating dual-path exploration +[2026-08-22 12:49:16,709] [INFO] [train_post.py:841] Quick-check passed: U=-1396065.4 kcal/mol, initiating dual-path exploration +[2026-08-22 12:49:23,375] [INFO] [train_post.py:841] Quick-check passed: U=-1366438.8 kcal/mol, initiating dual-path exploration +[2026-08-22 12:49:31,137] [INFO] [train_post.py:841] Quick-check passed: U=-1320028.5 kcal/mol, initiating dual-path exploration +[2026-08-22 12:49:36,530] [INFO] [train_post.py:841] Quick-check passed: U=-1361340.9 kcal/mol, initiating dual-path exploration +[2026-08-22 12:49:38,016] [INFO] [train_post.py:841] Quick-check passed: U=-1392481.5 kcal/mol, initiating dual-path exploration +[2026-08-22 12:51:34,394] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.375 +[2026-08-22 12:51:45,813] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.358 +[2026-08-22 12:51:51,866] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.294 +[2026-08-22 12:51:53,520] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.313 +[2026-08-22 12:52:23,916] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.412 +[2026-08-22 12:52:26,356] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.353 +[2026-08-22 12:52:39,312] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.352 +[2026-08-22 12:52:40,271] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.292 +[2026-08-22 12:52:44,447] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.344 +[2026-08-22 12:52:47,720] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.386 +[2026-08-22 12:54:52,580] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_06/denovo183_s20.cif +[2026-08-22 12:54:52,605] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: RSAVDVPSTVRGSPTDADSDEGEDGAEPDD... n_res=80 +[2026-08-22 12:54:52,622] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:54:52,622] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:56:56,169] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 12:56:56,253] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=ARSVPGDTKPAPTPASDAKP | 434s +[2026-08-22 12:57:00,265] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 12:57:22,618] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_03/denovo135_s20.cif +[2026-08-22 12:57:22,626] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SVADAAAGASRPPGDTTGGGTPVKPPGAPE... n_res=80 +[2026-08-22 12:57:22,643] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 12:57:22,643] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 12:57:41,830] [INFO] [train_post.py:841] Quick-check passed: U=-1361309.2 kcal/mol, initiating dual-path exploration +[2026-08-22 12:58:21,476] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 309.74539172649384, 0.0) +[2026-08-22 12:59:37,182] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 12:59:37,767] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>F;75:T>C +[2026-08-22 12:59:41,514] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.2508538737893105, 286.352127045393, 0.0) +[2026-08-22 12:59:50,112] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 299.3401056751609, 0.0) +[2026-08-22 13:00:05,711] [INFO] [train_post.py:841] Quick-check passed: U=-1302228.7 kcal/mol, initiating dual-path exploration +[2026-08-22 13:00:10,680] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.760036587715149, 312.6633154153824, 0.0) +[2026-08-22 13:00:44,628] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.389 +[2026-08-22 13:00:53,518] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:00:53,979] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:E>C;65:K>C +[2026-08-22 13:01:02,197] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.298824832774699, 310.16411113739014, 0.0) +[2026-08-22 13:01:12,592] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.320259518921375, 289.83370530605316, 0.0) +[2026-08-22 13:01:13,582] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:01:14,153] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:G>N;57:G>N +[2026-08-22 13:01:29,237] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:01:29,757] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:V>D;33:V>D +[2026-08-22 13:01:57,462] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=253K, U=1.058e8) +[2026-08-22 13:01:58,026] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:D>C +[2026-08-22 13:02:15,506] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.670908838510513, 292.6206739395857, 0.0) +[2026-08-22 13:02:19,575] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:02:20,028] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:D>A;76:E>A +[2026-08-22 13:02:29,132] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=190K, U=1.112e8) +[2026-08-22 13:02:29,824] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:G>Q +[2026-08-22 13:02:38,127] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:02:38,864] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:R>Q +[2026-08-22 13:02:54,216] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.169996917247772, 266.28667148947716, 0.0) +[2026-08-22 13:02:58,838] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.338 +[2026-08-22 13:03:24,696] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=212K, U=1.092e8) +[2026-08-22 13:03:25,236] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>Q +[2026-08-22 13:03:40,767] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=216K, U=1.146e8) +[2026-08-22 13:03:41,262] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:03:41,438] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>G;4:P>F +[2026-08-22 13:03:41,974] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:A>C;15:T>C +[2026-08-22 13:04:06,670] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 282/400 (T=288K, U=1.013e8) +[2026-08-22 13:04:07,193] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:D>C +[2026-08-22 13:04:09,200] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=194K, U=1.178e8) +[2026-08-22 13:04:09,827] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:V>Y +[2026-08-22 13:04:27,517] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:04:28,082] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:P>Y +[2026-08-22 13:04:45,693] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=209K, U=1.007e8) +[2026-08-22 13:04:46,260] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>Q +[2026-08-22 13:04:48,710] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=229K, U=1.020e8) +[2026-08-22 13:04:49,216] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:K>A;76:E>A +[2026-08-22 13:05:28,000] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=229K, U=1.042e8) +[2026-08-22 13:05:28,533] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>D;50:K>D +[2026-08-22 13:05:30,307] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=198K, U=1.134e8) +[2026-08-22 13:05:30,908] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:G>Q +[2026-08-22 13:05:52,496] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=259K, U=1.185e8) +[2026-08-22 13:05:53,043] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:G>C;38:P>H +[2026-08-22 13:06:10,294] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=215K, U=1.029e8) +[2026-08-22 13:06:10,805] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:R>N;26:E>N +[2026-08-22 13:06:12,734] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=202K, U=1.079e8) +[2026-08-22 13:06:13,245] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:G>Q +[2026-08-22 13:06:30,431] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=189K, U=1.263e8) +[2026-08-22 13:06:31,302] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>R +[2026-08-22 13:06:55,171] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=223K, U=1.121e8) +[2026-08-22 13:06:55,709] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>I +[2026-08-22 13:07:00,672] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=201K, U=1.020e8) +[2026-08-22 13:07:00,678] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['76:E>A'] +[2026-08-22 13:07:01,143] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:K>A;71:D>A;72:V>A +[2026-08-22 13:07:16,653] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=223K, U=1.057e8) +[2026-08-22 13:07:17,156] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:T>F +[2026-08-22 13:07:57,129] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=240K, U=1.001e8) +[2026-08-22 13:07:57,745] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:T>C +[2026-08-22 13:08:04,466] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=201K, U=1.139e8) +[2026-08-22 13:08:04,912] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:G>Q;71:K>Q +[2026-08-22 13:08:05,134] [INFO] [train_post.py:710] Survivor mutant: SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGCEHGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep000_0_20.npz +[2026-08-22 13:08:05,760] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:T>C;76:D>C;77:R>C +[2026-08-22 13:08:50,343] [INFO] [train_post.py:710] Survivor mutant: VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK (steps=20, Q=0.51, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo105_s20_ep000_0_20.npz +[2026-08-22 13:08:50,841] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:K>W;34:R>I +[2026-08-22 13:08:51,155] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=217K, U=1.114e8) +[2026-08-22 13:08:51,162] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['70:K>A'] +[2026-08-22 13:08:51,707] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:E>I;77:A>I;78:E>I +[2026-08-22 13:08:55,245] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=203K, U=1.052e8) +[2026-08-22 13:08:55,703] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>K +[2026-08-22 13:08:55,919] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 291.3109103888273, 0.0) +[2026-08-22 13:09:05,474] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=205K, U=1.071e8) +[2026-08-22 13:09:05,958] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:V>D;32:E>D +[2026-08-22 13:09:16,919] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=184K, U=1.232e8) +[2026-08-22 13:09:17,396] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:K>H +[2026-08-22 13:09:47,051] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=193K, U=1.177e8) +[2026-08-22 13:09:47,076] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 274.17736381292343, 0.0) +[2026-08-22 13:09:47,773] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:T>C;3:T>C;4:R>C +[2026-08-22 13:10:06,918] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=226K, U=1.078e8) +[2026-08-22 13:10:06,924] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['70:G>Q'] +[2026-08-22 13:10:07,383] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>Q +[2026-08-22 13:10:15,049] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:10:15,556] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:D>H;37:G>H +[2026-08-22 13:10:19,838] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=241K, U=1.090e8) +[2026-08-22 13:10:19,849] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['75:T>C', '76:D>C'] +[2026-08-22 13:10:20,432] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:P>Q +[2026-08-22 13:10:55,938] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=209K, U=1.124e8) +[2026-08-22 13:10:56,587] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:K>Y +[2026-08-22 13:10:56,911] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=183K, U=1.086e8) +[2026-08-22 13:10:57,385] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:P>Q;48:E>Q +[2026-08-22 13:10:59,475] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=219K, U=1.077e8) +[2026-08-22 13:10:59,488] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['31:V>D'] +[2026-08-22 13:11:00,003] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:E>D;33:V>D +[2026-08-22 13:11:17,068] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:11:17,581] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>R +[2026-08-22 13:11:21,116] [INFO] [train_post.py:710] Survivor mutant: VVTSSTGVTWREADEREAPKRKARREERDEAARITSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo105_s20_ep000_1_20.npz +[2026-08-22 13:11:21,648] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>I;34:R>I;54:T>I +[2026-08-22 13:11:24,846] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 259/400 (T=282K, U=1.123e8) +[2026-08-22 13:11:25,362] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:G>A +[2026-08-22 13:11:37,853] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=194K, U=1.007e8) +[2026-08-22 13:11:37,857] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['2:T>C'] +[2026-08-22 13:11:38,484] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:G>R;78:K>R;79:G>R +[2026-08-22 13:12:09,432] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=225K, U=1.013e8) +[2026-08-22 13:12:09,869] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:P>C +[2026-08-22 13:12:36,236] [INFO] [train_post.py:710] Survivor mutant: RSAVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA (steps=20, Q=0.55, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo183_s20_ep000_0_20.npz +[2026-08-22 13:12:36,809] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:R>Y +[2026-08-22 13:12:43,720] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=195K, U=1.011e8) +[2026-08-22 13:12:44,289] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>Y +[2026-08-22 13:12:49,050] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=194K, U=1.037e8) +[2026-08-22 13:12:49,475] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:D>I +[2026-08-22 13:12:52,377] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=217K, U=1.026e8) +[2026-08-22 13:12:52,402] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['32:E>D', '33:V>D'] +[2026-08-22 13:12:52,942] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:V>E +[2026-08-22 13:12:59,216] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 129/400 (T=191K, U=1.032e8) +[2026-08-22 13:12:59,694] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:P>T +[2026-08-22 13:13:00,718] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=196K, U=1.164e8) +[2026-08-22 13:13:01,244] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:G>M +[2026-08-22 13:13:06,774] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 328/400 (T=310K, U=1.011e8) +[2026-08-22 13:13:06,791] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:T>C +[2026-08-22 13:13:06,791] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:P>C;75:T>F;76:D>C +[2026-08-22 13:13:07,156] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:13:07,172] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVAPSTDGDAGAV... (n_res=80) +[2026-08-22 13:13:07,273] [INFO] [pseudo_labels.py:75] 伪标签回流: 4 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 32 条） +[2026-08-22 13:13:07,276] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=SVDPSAKDVAPSTDGDAGAV | 1464s +[2026-08-22 13:13:07,927] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 13:13:58,312] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=232K, U=1.003e8) +[2026-08-22 13:13:58,322] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:R>C;2:T>C;7:S>C +[2026-08-22 13:13:58,902] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>C +[2026-08-22 13:14:11,832] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=185K, U=1.071e8) +[2026-08-22 13:14:12,278] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:K>Q +[2026-08-22 13:14:13,976] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=189K, U=1.191e8) +[2026-08-22 13:14:14,519] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:A>D +[2026-08-22 13:14:18,292] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=179K, U=1.035e8) +[2026-08-22 13:14:18,742] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:R>P +[2026-08-22 13:14:25,290] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=194K, U=1.051e8) +[2026-08-22 13:14:25,977] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:S>Q;8:T>Q +[2026-08-22 13:14:27,749] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 324/400 (T=299K, U=1.074e8) +[2026-08-22 13:14:28,316] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>N +[2026-08-22 13:14:32,886] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=216K, U=1.144e8) +[2026-08-22 13:14:33,511] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:R>Y;2:S>Y +[2026-08-22 13:15:01,377] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=214K, U=1.049e8) +[2026-08-22 13:15:01,957] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:E>M;39:V>M +[2026-08-22 13:15:12,276] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=258K, U=1.066e8) +[2026-08-22 13:15:12,310] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=KPKGAKVDRATDATDSGRKS | 1531s +[2026-08-22 13:15:15,664] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 13:15:43,302] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=203K, U=1.152e8) +[2026-08-22 13:15:43,335] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=AKDRDRSPRPTKPPDGDSAT | 1599s +[2026-08-22 13:15:44,134] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 13:15:51,998] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=196K, U=1.012e8) +[2026-08-22 13:15:52,003] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['3:T>C'] +[2026-08-22 13:15:52,016] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:T>C +[2026-08-22 13:15:52,050] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=RTTRASSVTEAGDETEPGRG | 1583s +[2026-08-22 13:15:53,351] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 13:15:57,645] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=205K, U=1.004e8) +[2026-08-22 13:15:57,698] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=KPAEDSGRTSTGRDAEEDVS | 1624s +[2026-08-22 13:15:59,074] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 13:16:07,720] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 13:16:21,257] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=175K, U=1.049e8) +[2026-08-22 13:16:21,701] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:K>R +[2026-08-22 13:16:21,785] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #466-#475) +[2026-08-22 13:16:22,214] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:R>H +[2026-08-22 13:16:27,339] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=207K, U=1.134e8) +[2026-08-22 13:16:27,873] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:A>K +[2026-08-22 13:16:35,063] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=225K, U=1.045e8) +[2026-08-22 13:16:35,067] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['1:R>Y'] +[2026-08-22 13:16:35,758] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:D>L;19:S>L +[2026-08-22 13:16:37,761] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=231K, U=1.052e8) +[2026-08-22 13:16:38,311] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:R>N;26:E>N;27:E>N +[2026-08-22 13:17:16,858] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGMMPASTVSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep000_0_20.npz +[2026-08-22 13:17:17,376] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:G>M;44:V>S +[2026-08-22 13:17:25,093] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:17:25,099] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;32:E>D;33:V>D +[2026-08-22 13:17:25,592] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>Q +[2026-08-22 13:17:45,647] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=187K, U=1.068e8) +[2026-08-22 13:17:45,678] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=KRADEDDASAPVEDSEPEPK | 1690s +[2026-08-22 13:17:48,324] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 13:18:22,395] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=195K, U=1.144e8) +[2026-08-22 13:18:22,422] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=PDPSASGTRRDGSEEPGDPT | 1754s +[2026-08-22 13:18:23,260] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 13:18:27,112] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=216K, U=1.015e8) +[2026-08-22 13:18:27,666] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:G>L;26:A>L;27:E>I +[2026-08-22 13:19:07,000] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=250K, U=1.054e8) +[2026-08-22 13:19:07,025] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.038e8) +[2026-08-22 13:19:07,065] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['75:S>Q'] +[2026-08-22 13:19:07,601] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:R>N +[2026-08-22 13:19:07,632] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>D;50:K>D +[2026-08-22 13:19:31,978] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPMEVPASTSSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep000_1_20.npz +[2026-08-22 13:19:32,462] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:E>M;66:K>M;67:T>M +[2026-08-22 13:20:22,598] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 267.4660201072693, 0.0) +[2026-08-22 13:20:51,926] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.116e8) +[2026-08-22 13:20:51,932] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['49:T>D', '50:K>D'] +[2026-08-22 13:20:52,425] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:V>T +[2026-08-22 13:20:54,612] [INFO] [train_post.py:710] Survivor mutant: RSAVDVPSTVRGSPTDADSDEGEDLLIPDDVRPERRGAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA (steps=20, Q=0.57, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo183_s20_ep000_1_20.npz +[2026-08-22 13:20:55,158] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:K>Y +[2026-08-22 13:21:01,318] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=211K, U=1.067e8) +[2026-08-22 13:21:01,323] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['25:R>N'] +[2026-08-22 13:21:01,842] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:21:01,862] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVTSSTGVTKREADEREAPK... (n_res=80) +[2026-08-22 13:21:02,048] [INFO] [pseudo_labels.py:75] 伪标签回流: 7 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 56 条） +[2026-08-22 13:21:02,052] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=VVTSSTGVTKREADEREAPK | 1901s +[2026-08-22 13:21:03,733] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 13:21:08,039] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.897446185350418, 260.0, 0.0) +[2026-08-22 13:21:12,590] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 318.7894031405449, 0.0) +[2026-08-22 13:21:41,119] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:21:41,552] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:D>H +[2026-08-22 13:21:42,793] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGMVPASTVSPGREASTPTRPGPDSTPADVMMTESSTVGAKGATP (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep000_2_20.npz +[2026-08-22 13:21:43,285] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:V>M +[2026-08-22 13:22:16,817] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=202K, U=1.042e8) +[2026-08-22 13:22:17,339] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:T>E +[2026-08-22 13:22:19,791] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:22:20,222] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:K>C +[2026-08-22 13:22:31,140] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:22:31,816] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:A>C;37:E>C;38:H>C +[2026-08-22 13:22:53,646] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=219K, U=1.230e8) +[2026-08-22 13:22:54,172] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:D>I;37:G>H;38:A>I +[2026-08-22 13:23:14,267] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=173K, U=1.042e8) +[2026-08-22 13:23:14,764] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:P>Y +[2026-08-22 13:23:41,297] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.342811942100525, 301.8735832422972, 0.0) +[2026-08-22 13:23:57,888] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=209K, U=1.054e8) +[2026-08-22 13:23:57,900] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:E>D;33:V>D +[2026-08-22 13:23:58,402] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:T>E +[2026-08-22 13:24:09,508] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=215K, U=1.012e8) +[2026-08-22 13:24:10,016] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:S>M;43:T>M;44:V>M +[2026-08-22 13:24:14,316] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.007e8) +[2026-08-22 13:24:14,752] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:V>Q;75:D>Q;76:G>Q +[2026-08-22 13:24:48,626] [INFO] [train_post.py:710] Survivor mutant: SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep001_0_20.npz +[2026-08-22 13:24:48,631] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:D>C;75:T>C;76:D>C +[2026-08-22 13:24:48,631] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:D>C +[2026-08-22 13:24:49,279] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:V>F;3:D>Q;4:P>G +[2026-08-22 13:24:59,045] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:24:59,049] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:G>A;76:E>A +[2026-08-22 13:24:59,050] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 72:V>A;76:E>A +[2026-08-22 13:24:59,050] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 70:K>A;76:E>A +[2026-08-22 13:24:59,050] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 70:K>A +[2026-08-22 13:24:59,050] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:E>A +[2026-08-22 13:24:59,515] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:T>L;15:D>L +[2026-08-22 13:25:10,734] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=252K, U=1.063e8) +[2026-08-22 13:25:11,251] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:S>Y +[2026-08-22 13:25:17,690] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=208K, U=1.088e8) +[2026-08-22 13:25:17,700] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['40:P>Y'] +[2026-08-22 13:25:18,252] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:K>H +[2026-08-22 13:25:48,062] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=216K, U=1.079e8) +[2026-08-22 13:25:48,069] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['64:T>E'] +[2026-08-22 13:25:48,081] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:S>Q +[2026-08-22 13:26:04,820] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.076e8) +[2026-08-22 13:26:05,273] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:V>Y +[2026-08-22 13:26:23,736] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPAMMMSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep000_3_20.npz +[2026-08-22 13:26:24,208] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:V>M +[2026-08-22 13:26:43,361] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=231K, U=1.108e8) +[2026-08-22 13:26:44,004] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:A>C;24:S>C;25:P>C +[2026-08-22 13:26:48,806] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=207K, U=1.026e8) +[2026-08-22 13:26:49,288] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:V>A;73:D>A +[2026-08-22 13:26:55,487] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=173K, U=1.013e8) +[2026-08-22 13:26:55,492] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['65:K>H'] +[2026-08-22 13:26:56,017] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>R +[2026-08-22 13:27:41,916] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 266/400 (T=270K, U=1.011e8) +[2026-08-22 13:27:41,919] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['2:S>Y'] +[2026-08-22 13:27:42,379] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:27:42,401] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RSAVDVPSTVRGSPTDADSD... (n_res=80) +[2026-08-22 13:27:42,594] [INFO] [pseudo_labels.py:75] 伪标签回流: 10 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 80 条） +[2026-08-22 13:27:42,656] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=RSAVDVPSTVRGSPTDADSD | 1796s +[2026-08-22 13:27:43,874] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 13:27:54,616] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.029e8) +[2026-08-22 13:27:55,080] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:G>Q +[2026-08-22 13:27:56,374] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 275.4616443812847, 0.0) +[2026-08-22 13:28:18,237] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 294.30028703808784, 0.0) +[2026-08-22 13:28:22,836] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=222K, U=1.148e8) +[2026-08-22 13:28:22,852] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 37:E>C;76:D>C +[2026-08-22 13:28:23,601] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:S>G;13:T>G;14:D>G +[2026-08-22 13:28:37,475] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=182K, U=1.056e8) +[2026-08-22 13:28:37,479] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['69:E>R'] +[2026-08-22 13:28:38,032] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:K>H +[2026-08-22 13:28:38,764] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTMSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep000_4_20.npz +[2026-08-22 13:28:39,251] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:28:39,272] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVADAAAGASRPPGDTTGGG... (n_res=80) +[2026-08-22 13:28:39,393] [INFO] [pseudo_labels.py:75] 伪标签回流: 11 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 88 条） +[2026-08-22 13:28:39,397] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=SVADAAAGASRPPGDTTGGG | 1710s +[2026-08-22 13:28:40,322] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 13:28:53,216] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=236K, U=1.186e8) +[2026-08-22 13:28:53,220] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['72:V>A', '73:D>A'] +[2026-08-22 13:29:00,879] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 13:29:21,698] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:29:22,387] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:R>C +[2026-08-22 13:29:44,332] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:29:44,886] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:K>I;11:R>I +[2026-08-22 13:29:52,759] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.3885116577148438, 330.0, 0.0) +[2026-08-22 13:30:11,489] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=224K, U=1.031e8) +[2026-08-22 13:30:11,927] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:S>V;72:E>A;73:S>V +[2026-08-22 13:30:12,346] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=173K, U=1.014e8) +[2026-08-22 13:30:12,370] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>Y +[2026-08-22 13:30:12,833] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:R>H +[2026-08-22 13:30:18,166] [INFO] [train_post.py:710] Survivor mutant: AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo103_s20_ep002_0_20.npz +[2026-08-22 13:30:18,579] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:A>H +[2026-08-22 13:30:19,502] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:30:19,993] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:P>L +[2026-08-22 13:31:09,576] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:31:09,633] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;33:V>D +[2026-08-22 13:31:09,634] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:G>Q;46:A>Q;75:S>Q +[2026-08-22 13:31:09,634] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 30:S>D;49:T>D;50:K>D +[2026-08-22 13:31:09,634] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 64:T>E +[2026-08-22 13:31:09,634] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:K>D;50:K>D +[2026-08-22 13:31:09,634] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:S>Q;76:S>Q +[2026-08-22 13:31:10,145] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:D>E +[2026-08-22 13:31:13,017] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=197K, U=1.034e8) +[2026-08-22 13:31:13,045] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['4:R>C'] +[2026-08-22 13:31:13,754] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:G>Q +[2026-08-22 13:31:29,642] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.955003499984741, 282.89333832263947, 0.0) +[2026-08-22 13:31:50,362] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=209K, U=1.053e8) +[2026-08-22 13:31:50,944] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:31:50,959] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=179K, U=1.020e8) +[2026-08-22 13:31:50,967] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSCKDVAPSTDGDAGAV... (n_res=80) +[2026-08-22 13:31:51,171] [INFO] [pseudo_labels.py:75] 伪标签回流: 12 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 96 条） +[2026-08-22 13:31:51,469] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:A>H +[2026-08-22 13:31:52,249] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=218K, U=1.045e8) +[2026-08-22 13:31:52,835] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:R>C;73:D>C;74:V>C +[2026-08-22 13:31:53,519] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.069e8) +[2026-08-22 13:31:53,991] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:A>H +[2026-08-22 13:32:04,399] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.087e8) +[2026-08-22 13:32:04,897] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:V>A +[2026-08-22 13:32:54,087] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.084e8) +[2026-08-22 13:32:54,609] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:S>D +[2026-08-22 13:32:55,179] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:32:55,841] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:G>D +[2026-08-22 13:33:29,754] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=217K, U=1.022e8) +[2026-08-22 13:33:29,758] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['54:G>Q'] +[2026-08-22 13:33:29,763] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:T>C;4:R>C +[2026-08-22 13:33:29,764] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:T>C +[2026-08-22 13:33:29,764] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>C +[2026-08-22 13:33:30,400] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:T>C +[2026-08-22 13:33:31,834] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=186K, U=1.074e8) +[2026-08-22 13:33:49,920] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=220K, U=1.012e8) +[2026-08-22 13:33:50,403] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:K>A;76:E>A +[2026-08-22 13:34:00,718] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=217K, U=1.046e8) +[2026-08-22 13:34:01,175] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:S>C;35:V>C +[2026-08-22 13:34:29,929] [INFO] [train_post.py:710] Survivor mutant: VVTSSTGVTKREADEREAPKRKARNNERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo105_s20_ep001_0_20.npz +[2026-08-22 13:34:30,430] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:G>N;56:V>M +[2026-08-22 13:34:39,140] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=185K, U=1.105e8) +[2026-08-22 13:34:39,800] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:S>Q;7:G>Q;8:T>Q +[2026-08-22 13:34:58,111] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.127e8) +[2026-08-22 13:35:03,712] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 274.1174455881119, 0.0) +[2026-08-22 13:35:22,079] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=196K, U=1.051e8) +[2026-08-22 13:35:22,083] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['15:T>C'] +[2026-08-22 13:35:22,088] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:G>Q +[2026-08-22 13:35:22,088] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:T>C +[2026-08-22 13:35:49,826] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.094e8) +[2026-08-22 13:35:50,310] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:S>V +[2026-08-22 13:35:53,232] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 296.1893030554056, 0.0) +[2026-08-22 13:36:17,939] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=230K, U=1.055e8) +[2026-08-22 13:36:18,443] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:G>A +[2026-08-22 13:36:20,207] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 13:36:22,271] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:36:22,281] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 13:36:22,281] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>Y +[2026-08-22 13:36:22,282] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 13:36:22,282] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>R +[2026-08-22 13:36:22,732] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:K>R +[2026-08-22 13:36:32,785] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 271.95383298397064, 0.0) +[2026-08-22 13:36:34,048] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=189K, U=1.004e8) +[2026-08-22 13:36:34,504] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>I;8:T>I +[2026-08-22 13:36:54,570] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=219K, U=1.001e8) +[2026-08-22 13:36:54,584] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['55:G>N'] +[2026-08-22 13:36:55,094] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:E>N +[2026-08-22 13:37:10,571] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:37:11,111] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:G>L;26:A>L +[2026-08-22 13:37:37,845] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:37:37,853] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:E>D;33:V>D +[2026-08-22 13:37:37,853] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:G>Q;75:S>Q +[2026-08-22 13:37:37,853] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:T>D;50:K>D +[2026-08-22 13:37:37,853] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 64:T>E +[2026-08-22 13:37:37,853] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;33:V>D +[2026-08-22 13:37:38,340] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:A>E +[2026-08-22 13:37:40,057] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.118e8) +[2026-08-22 13:37:40,477] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:37:40,488] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDRDRSPRPTKPPDGDSAT... (n_res=80) +[2026-08-22 13:37:40,783] [INFO] [pseudo_labels.py:75] 伪标签回流: 13 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 104 条） +[2026-08-22 13:37:51,214] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:37:51,769] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:K>M;67:T>M +[2026-08-22 13:37:54,814] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.123e8) +[2026-08-22 13:37:55,344] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:E>I;79:R>I +[2026-08-22 13:38:05,671] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=185K, U=1.192e8) +[2026-08-22 13:38:06,131] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:R>L +[2026-08-22 13:38:27,211] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=192K, U=1.186e8) +[2026-08-22 13:38:27,883] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:G>R;79:G>I +[2026-08-22 13:38:56,245] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 114/400 (T=188K, U=1.147e8) +[2026-08-22 13:38:56,795] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:T>Q;46:A>Q +[2026-08-22 13:39:15,932] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=230K, U=1.019e8) +[2026-08-22 13:39:16,528] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:R>N +[2026-08-22 13:39:19,631] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 126/400 (T=172K, U=1.042e8) +[2026-08-22 13:39:20,257] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:G>M +[2026-08-22 13:39:22,184] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=205K, U=1.049e8) +[2026-08-22 13:39:22,739] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>A;76:E>A +[2026-08-22 13:39:28,652] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=252K, U=1.075e8) +[2026-08-22 13:39:28,667] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:R>Y;2:S>Y;3:A>Y +[2026-08-22 13:39:29,173] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:R>V;3:A>Y +[2026-08-22 13:39:50,621] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.933199942111969, 325.51316177845, 0.0) +[2026-08-22 13:40:04,872] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=205K, U=1.003e8) +[2026-08-22 13:40:05,351] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:K>S +[2026-08-22 13:40:24,090] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=205K, U=1.045e8) +[2026-08-22 13:40:24,532] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>D +[2026-08-22 13:40:35,092] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.050e8) +[2026-08-22 13:40:35,623] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:D>E +[2026-08-22 13:41:05,919] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:41:06,506] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:D>C +[2026-08-22 13:41:08,923] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=218K, U=1.003e8) +[2026-08-22 13:41:08,934] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['76:E>A'] +[2026-08-22 13:41:09,471] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:E>A +[2026-08-22 13:41:12,796] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=200K, U=1.047e8) +[2026-08-22 13:41:12,809] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['37:G>M'] +[2026-08-22 13:41:13,337] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:S>M;43:T>M;44:V>M +[2026-08-22 13:41:28,591] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=228K, U=1.164e8) +[2026-08-22 13:41:29,089] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:R>H;23:A>K +[2026-08-22 13:41:41,797] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=179K, U=1.001e8) +[2026-08-22 13:41:42,294] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:K>H;21:D>H;27:R>H +[2026-08-22 13:42:11,320] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.029e8) +[2026-08-22 13:42:18,271] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=194K, U=1.030e8) +[2026-08-22 13:42:18,879] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:S>I +[2026-08-22 13:42:41,274] [INFO] [train_post.py:710] Survivor mutant: VSYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo183_s20_ep001_0_20.npz +[2026-08-22 13:42:41,781] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:A>H +[2026-08-22 13:43:01,108] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.125e8) +[2026-08-22 13:43:10,914] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=258K, U=1.056e8) +[2026-08-22 13:43:11,492] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:T>C;76:D>C;77:R>W +[2026-08-22 13:43:28,411] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=191K, U=1.061e8) +[2026-08-22 13:43:28,415] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['27:R>H'] +[2026-08-22 13:43:33,773] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.299151301383972, 330.0, 0.0) +[2026-08-22 13:43:36,556] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 13:43:45,775] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=232K, U=1.027e8) +[2026-08-22 13:43:46,274] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:K>I;11:R>I;33:R>I +[2026-08-22 13:43:59,076] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=229K, U=1.183e8) +[2026-08-22 13:43:59,087] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 37:G>M;44:V>F +[2026-08-22 13:43:59,561] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:S>M;72:T>M +[2026-08-22 13:44:04,786] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=186K, U=1.039e8) +[2026-08-22 13:44:05,404] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:T>Q +[2026-08-22 13:44:42,965] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=231K, U=1.061e8) +[2026-08-22 13:44:43,541] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:E>H;25:G>H +[2026-08-22 13:44:53,327] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:44:53,909] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:V>D;32:E>D;33:V>D +[2026-08-22 13:44:55,299] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:44:55,771] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:D>H +[2026-08-22 13:45:14,606] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=251K, U=1.004e8) +[2026-08-22 13:45:14,611] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['76:D>C'] +[2026-08-22 13:45:15,026] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>Q;4:P>F +[2026-08-22 13:45:29,274] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 100/400 (T=161K, U=1.005e8) +[2026-08-22 13:45:29,278] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['8:T>Q'] +[2026-08-22 13:45:29,897] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>I +[2026-08-22 13:45:32,991] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.451400458812714, 288.88755479454994, 0.0) +[2026-08-22 13:45:50,258] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=214K, U=1.259e8) +[2026-08-22 13:45:50,267] [WARNING] [train_post.py:521] [restart-gate] Added 3 items to explosive blacklist (equilibrate explosion, bucket=acid): ['10:K>I', '11:R>I', '33:R>I'] +[2026-08-22 13:45:50,764] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:45:50,795] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVTSSTGVTKREADEREAPK... (n_res=80) +[2026-08-22 13:45:51,029] [INFO] [pseudo_labels.py:75] 伪标签回流: 14 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 112 条） +[2026-08-22 13:45:51,597] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=201K, U=1.060e8) +[2026-08-22 13:45:51,616] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 37:G>M +[2026-08-22 13:45:52,112] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:V>M;63:A>S +[2026-08-22 13:46:01,705] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 269.47060391306877, 0.0) +[2026-08-22 13:46:44,240] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=185K, U=1.056e8) +[2026-08-22 13:46:44,253] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['57:D>H'] +[2026-08-22 13:46:44,268] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>Y +[2026-08-22 13:46:44,268] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 13:46:44,268] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>R +[2026-08-22 13:46:44,268] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 13:46:44,268] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>R +[2026-08-22 13:46:44,283] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:46:44,733] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:A>H +[2026-08-22 13:46:44,749] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:D>Q +[2026-08-22 13:46:53,828] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=244K, U=1.017e8) +[2026-08-22 13:46:54,356] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:T>N;57:K>N +[2026-08-22 13:47:10,455] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 311.8538724184036, 0.0) +[2026-08-22 13:47:11,498] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=273K, U=1.099e8) +[2026-08-22 13:47:12,029] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>Q +[2026-08-22 13:47:19,716] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=256K, U=1.125e8) +[2026-08-22 13:47:20,109] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:S>Q +[2026-08-22 13:47:26,770] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:47:26,774] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>C;5:A>C;15:T>C +[2026-08-22 13:47:26,774] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:G>Q +[2026-08-22 13:47:26,774] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>C +[2026-08-22 13:47:26,775] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>C +[2026-08-22 13:47:27,359] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:R>C +[2026-08-22 13:47:59,665] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=234K, U=1.007e8) +[2026-08-22 13:47:59,669] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['7:G>I'] +[2026-08-22 13:48:01,464] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMRVTPGMMPASTVSPGREASTPTRPGPDSTPSDVKTTESSTVGAKGATP (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep001_0_20.npz +[2026-08-22 13:48:01,978] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:G>Y;28:A>Y;80:P>Y +[2026-08-22 13:48:26,605] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=204K, U=1.025e8) +[2026-08-22 13:48:27,069] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:E>C;65:K>C +[2026-08-22 13:48:28,006] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:48:28,580] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:G>A +[2026-08-22 13:48:30,535] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=178K, U=1.104e8) +[2026-08-22 13:48:30,555] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>Y +[2026-08-22 13:48:53,393] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.019e8) +[2026-08-22 13:48:53,913] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:S>D;49:T>D;50:K>D +[2026-08-22 13:49:07,608] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=252K, U=1.151e8) +[2026-08-22 13:49:08,163] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:R>H;36:R>N +[2026-08-22 13:49:18,636] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=241K, U=1.021e8) +[2026-08-22 13:49:19,270] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:P>H +[2026-08-22 13:49:35,907] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=207K, U=1.067e8) +[2026-08-22 13:49:36,639] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:K>C +[2026-08-22 13:49:44,703] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=186K, U=1.061e8) +[2026-08-22 13:49:45,155] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:49:45,182] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVADAAAGASRPPGDTTGGG... (n_res=80) +[2026-08-22 13:49:45,452] [INFO] [pseudo_labels.py:75] 伪标签回流: 15 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 120 条） +[2026-08-22 13:50:14,339] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=209K, U=1.063e8) +[2026-08-22 13:50:14,803] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:G>Q +[2026-08-22 13:50:27,567] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=234K, U=1.033e8) +[2026-08-22 13:50:27,571] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['66:G>A'] +[2026-08-22 13:50:28,160] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:D>L;16:S>L +[2026-08-22 13:50:32,797] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.018e8) +[2026-08-22 13:50:33,349] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:T>E +[2026-08-22 13:50:57,929] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.401264309883118, 277.8596188426018, 0.0) +[2026-08-22 13:51:00,958] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=221K, U=1.266e8) +[2026-08-22 13:51:01,661] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:P>H +[2026-08-22 13:51:33,925] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=263K, U=1.154e8) +[2026-08-22 13:51:34,384] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:51:34,416] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VSYVDVPSTVRGSPTDADSD... (n_res=80) +[2026-08-22 13:51:34,674] [INFO] [pseudo_labels.py:75] 伪标签回流: 15 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 120 条） +[2026-08-22 13:51:41,144] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=201K, U=1.035e8) +[2026-08-22 13:51:41,198] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>C;5:A>C +[2026-08-22 13:51:41,199] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>C +[2026-08-22 13:51:46,676] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=190K, U=1.068e8) +[2026-08-22 13:51:47,129] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:V>Y +[2026-08-22 13:52:04,360] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=210K, U=1.002e8) +[2026-08-22 13:52:04,892] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:D>A;72:V>A;73:D>A +[2026-08-22 13:52:20,660] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:52:21,180] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>D +[2026-08-22 13:52:28,889] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.059e8) +[2026-08-22 13:52:29,387] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:V>D;32:E>F +[2026-08-22 13:52:48,901] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 292.12444972991943, 0.0) +[2026-08-22 13:53:43,065] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=226K, U=1.034e8) +[2026-08-22 13:53:43,524] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:P>W +[2026-08-22 13:54:05,001] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 363/400 (T=326K, U=1.048e8) +[2026-08-22 13:54:05,009] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['4:P>H'] +[2026-08-22 13:54:07,695] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=237K, U=1.220e8) +[2026-08-22 13:54:07,704] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['72:V>A'] +[2026-08-22 13:54:07,725] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:E>A +[2026-08-22 13:54:07,725] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:E>A +[2026-08-22 13:54:08,202] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>M;40:K>M;66:G>M +[2026-08-22 13:54:11,034] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:54:11,541] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:K>H +[2026-08-22 13:54:11,721] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.121e8) +[2026-08-22 13:54:11,733] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['31:V>D'] +[2026-08-22 13:54:12,253] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:D>F +[2026-08-22 13:54:15,343] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=211K, U=1.089e8) +[2026-08-22 13:54:16,084] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:T>Q +[2026-08-22 13:54:37,666] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 314.1695010960102, 0.0) +[2026-08-22 13:54:41,538] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 274.5928094089031, 0.0) +[2026-08-22 13:55:05,063] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 117/400 (T=174K, U=1.111e8) +[2026-08-22 13:55:05,490] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:D>Q +[2026-08-22 13:55:56,580] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:55:57,012] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>W;4:S>W;11:R>W +[2026-08-22 13:56:00,017] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.070e8) +[2026-08-22 13:56:00,522] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:E>D;33:V>D;51:K>D +[2026-08-22 13:56:08,561] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:56:08,567] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>C +[2026-08-22 13:56:08,567] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:G>Q +[2026-08-22 13:56:08,567] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:T>C;4:R>C +[2026-08-22 13:56:08,567] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:T>C +[2026-08-22 13:56:08,567] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>C +[2026-08-22 13:56:08,567] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>C +[2026-08-22 13:56:09,255] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:T>C +[2026-08-22 13:56:12,774] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=196K, U=1.021e8) +[2026-08-22 13:56:12,785] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['8:T>Q'] +[2026-08-22 13:56:13,397] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>I +[2026-08-22 13:56:18,670] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=227K, U=1.015e8) +[2026-08-22 13:56:19,225] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:P>Y +[2026-08-22 13:56:47,876] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=203K, U=1.319e8) +[2026-08-22 13:56:47,913] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['75:D>Q'] +[2026-08-22 13:56:48,365] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:D>W +[2026-08-22 13:56:55,388] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 285/400 (T=302K, U=1.115e8) +[2026-08-22 13:56:55,852] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:A>W +[2026-08-22 13:57:43,583] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 273.1813902258873, 0.0) +[2026-08-22 13:58:06,913] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=233K, U=1.068e8) +[2026-08-22 13:58:07,532] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:R>N +[2026-08-22 13:58:07,587] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.113e8) +[2026-08-22 13:58:07,600] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['32:E>D', '33:V>D'] +[2026-08-22 13:58:19,813] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=199K, U=1.007e8) +[2026-08-22 13:58:19,831] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['7:G>I'] +[2026-08-22 13:58:20,439] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:R>Q;79:G>R +[2026-08-22 13:58:31,116] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=222K, U=1.042e8) +[2026-08-22 13:58:31,644] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:K>H +[2026-08-22 13:58:41,107] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=222K, U=1.068e8) +[2026-08-22 13:58:41,115] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:D>Q;76:G>Q +[2026-08-22 13:58:43,894] [INFO] [train_post.py:710] Survivor mutant: RTTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo101_s20_ep009_0_20.npz +[2026-08-22 13:58:44,487] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:A>K +[2026-08-22 13:58:58,703] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:58:59,217] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>S;62:P>S +[2026-08-22 13:59:38,080] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 293/400 (T=308K, U=1.065e8) +[2026-08-22 13:59:38,639] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:T>A +[2026-08-22 13:59:43,408] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.546199202537537, 306.99655798077583, 0.0) +[2026-08-22 14:00:15,797] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=195K, U=1.080e8) +[2026-08-22 14:00:15,803] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['65:K>H'] +[2026-08-22 14:00:16,294] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>Y +[2026-08-22 14:00:23,366] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=245K, U=1.098e8) +[2026-08-22 14:00:23,921] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:C>W;73:C>W +[2026-08-22 14:00:50,194] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 14:00:57,091] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=224K, U=1.004e8) +[2026-08-22 14:00:57,098] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['9:R>Q'] +[2026-08-22 14:00:57,113] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:G>I +[2026-08-22 14:00:57,657] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:P>D +[2026-08-22 14:01:01,267] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:01:01,926] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>Y;2:S>Y +[2026-08-22 14:01:15,826] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGMMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTVGAKGATP (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep002_0_20.npz +[2026-08-22 14:01:16,326] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:K>M;67:T>M +[2026-08-22 14:01:20,537] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=204K, U=1.027e8) +[2026-08-22 14:01:23,480] [INFO] [train_post.py:710] Survivor mutant: RTTRKSSVTEAGDETEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo101_s20_ep009_1_20.npz +[2026-08-22 14:01:24,097] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:01:24,113] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RTTRASSVTEAGDETEPGRG... (n_res=80) +[2026-08-22 14:01:24,464] [INFO] [pseudo_labels.py:75] 伪标签回流: 18 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 144 条） +[2026-08-22 14:01:29,575] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 14:02:15,278] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=218K, U=1.034e8) +[2026-08-22 14:02:15,832] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:D>H +[2026-08-22 14:02:23,022] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=220K, U=1.157e8) +[2026-08-22 14:02:23,555] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:A>K +[2026-08-22 14:02:25,187] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:02:25,203] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:E>D +[2026-08-22 14:02:25,203] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:T>D +[2026-08-22 14:02:25,724] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:G>Q +[2026-08-22 14:02:39,312] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=198K, U=1.111e8) +[2026-08-22 14:02:39,845] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:G>H;23:E>H +[2026-08-22 14:02:46,145] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:02:46,621] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:R>L +[2026-08-22 14:03:10,750] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=205K, U=1.048e8) +[2026-08-22 14:03:11,237] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:S>M;44:V>M +[2026-08-22 14:03:14,417] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=200K, U=1.157e8) +[2026-08-22 14:03:39,088] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 322.55105686187744, 0.0) +[2026-08-22 14:04:15,407] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=218K, U=1.090e8) +[2026-08-22 14:04:15,917] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:K>S +[2026-08-22 14:04:16,457] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.104e8) +[2026-08-22 14:04:16,476] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 72:V>A;73:D>A +[2026-08-22 14:04:16,476] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 70:K>A;76:E>A +[2026-08-22 14:04:16,476] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:S>A;76:E>A +[2026-08-22 14:04:17,373] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:D>A +[2026-08-22 14:04:21,216] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=202K, U=1.065e8) +[2026-08-22 14:04:21,816] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:A>H;27:E>Y +[2026-08-22 14:04:41,678] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.070665240287781, 279.94242545962334, 0.0) +[2026-08-22 14:04:42,024] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=242K, U=1.059e8) +[2026-08-22 14:04:42,552] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:C>W +[2026-08-22 14:04:50,554] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=239K, U=1.114e8) +[2026-08-22 14:04:51,084] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:T>Q +[2026-08-22 14:04:57,423] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:04:57,427] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:T>C;76:D>C;77:R>C +[2026-08-22 14:04:58,066] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>C;75:T>C;76:D>F +[2026-08-22 14:05:30,883] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMRVTPGMMPAMTMSPGREASTPTRPGPDSTPSDVKTTESSTVGAKGATP (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep002_1_20.npz +[2026-08-22 14:05:31,420] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:T>M;44:V>M;45:S>M +[2026-08-22 14:05:50,746] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=195K, U=1.189e8) +[2026-08-22 14:05:51,247] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:P>Y +[2026-08-22 14:05:58,260] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=194K, U=1.061e8) +[2026-08-22 14:05:58,657] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=218K, U=1.038e8) +[2026-08-22 14:05:58,665] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['71:D>A'] +[2026-08-22 14:05:58,698] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:S>A;76:E>A +[2026-08-22 14:05:58,859] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:S>Y +[2026-08-22 14:06:06,379] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:06:06,986] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:T>D;80:R>D +[2026-08-22 14:06:36,132] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=212K, U=1.021e8) +[2026-08-22 14:06:36,136] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['73:C>W'] +[2026-08-22 14:06:36,698] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:P>C;58:R>C;59:D>C +[2026-08-22 14:06:43,007] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.014e8) +[2026-08-22 14:06:43,013] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['44:T>Q'] +[2026-08-22 14:06:43,022] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:A>D;50:K>D +[2026-08-22 14:06:43,516] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>F +[2026-08-22 14:07:13,969] [INFO] [train_post.py:710] Survivor mutant: SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKCPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep006_0_20.npz +[2026-08-22 14:07:14,572] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:G>C;40:E>C +[2026-08-22 14:07:39,980] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=207K, U=1.036e8) +[2026-08-22 14:07:39,989] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['2:S>Y'] +[2026-08-22 14:07:39,997] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:V>Y;2:S>Y;9:T>Y +[2026-08-22 14:07:40,526] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:S>H +[2026-08-22 14:07:48,091] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=181K, U=1.063e8) +[2026-08-22 14:07:48,117] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['80:R>D'] +[2026-08-22 14:07:48,676] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:P>D;78:D>K;79:G>D +[2026-08-22 14:07:49,761] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMRVTPGMMPASMMMPGREASTPTRPGPDSTPSDVKTTESSTVGAKGATP (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep002_2_20.npz +[2026-08-22 14:07:50,271] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:G>K;73:V>K +[2026-08-22 14:07:57,122] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=223K, U=1.086e8) +[2026-08-22 14:07:57,126] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['40:P>Y'] +[2026-08-22 14:07:57,138] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:08:10,352] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.146e8) +[2026-08-22 14:08:10,862] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:A>K +[2026-08-22 14:08:36,018] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=223K, U=1.194e8) +[2026-08-22 14:08:36,595] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:V>W;9:T>W +[2026-08-22 14:09:15,063] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 277.3947068154812, 0.0) +[2026-08-22 14:09:24,569] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=209K, U=1.118e8) +[2026-08-22 14:09:25,168] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:R>H;36:R>H;37:H>I +[2026-08-22 14:09:31,267] [INFO] [train_post.py:710] Survivor mutant: SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep006_1_20.npz +[2026-08-22 14:09:31,273] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:T>C;76:D>C;77:R>C +[2026-08-22 14:09:31,670] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:V>H +[2026-08-22 14:09:51,212] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=190K, U=1.013e8) +[2026-08-22 14:09:51,217] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['77:P>D'] +[2026-08-22 14:09:51,689] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:G>D +[2026-08-22 14:09:54,814] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=215K, U=1.067e8) +[2026-08-22 14:10:05,521] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMRVTPKMMPASTVSPGREASTPTRPGPDSTPSDVKTTESSTKGAKGATP (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep002_3_20.npz +[2026-08-22 14:10:06,022] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:G>M +[2026-08-22 14:10:08,194] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.996108651161194, 330.0, 0.0) +[2026-08-22 14:10:19,758] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 290.3044202327728, 0.0) +[2026-08-22 14:10:27,355] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:10:27,360] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:D>Q +[2026-08-22 14:10:27,796] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:K>C +[2026-08-22 14:10:40,316] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=229K, U=1.009e8) +[2026-08-22 14:10:40,850] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:T>I;11:R>I +[2026-08-22 14:11:33,616] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:11:34,026] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:A>L +[2026-08-22 14:11:36,403] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=193K, U=1.103e8) +[2026-08-22 14:11:36,418] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['79:G>D'] +[2026-08-22 14:11:36,425] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:G>I;8:T>I +[2026-08-22 14:11:36,425] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:V>D;77:P>D +[2026-08-22 14:11:36,501] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=186K, U=1.135e8) +[2026-08-22 14:11:37,033] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:S>M;43:T>M +[2026-08-22 14:11:37,039] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:D>Q +[2026-08-22 14:11:45,683] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=265K, U=1.131e8) +[2026-08-22 14:11:48,220] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:11:48,734] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:T>C +[2026-08-22 14:11:49,695] [INFO] [train_post.py:710] Survivor mutant: SHDPSCKDVAPSTDGDAGAVDVASPTKKGSKDPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep006_2_20.npz +[2026-08-22 14:11:50,290] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:11:50,331] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSCKDVAPSTDGDAGAV... (n_res=80) +[2026-08-22 14:11:50,583] [INFO] [pseudo_labels.py:75] 伪标签回流: 24 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 192 条） +[2026-08-22 14:11:58,476] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=182K, U=1.089e8) +[2026-08-22 14:11:58,911] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:G>Q +[2026-08-22 14:12:39,185] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.34265387058258, 326.8451063334942, 0.0) +[2026-08-22 14:13:01,381] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=247K, U=1.003e8) +[2026-08-22 14:13:30,757] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=199K, U=1.004e8) +[2026-08-22 14:13:30,769] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:T>Q +[2026-08-22 14:13:30,769] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:T>Q +[2026-08-22 14:13:30,908] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=242K, U=1.144e8) +[2026-08-22 14:13:31,342] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:V>A +[2026-08-22 14:13:32,635] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.0378833413124084, 292.269189119339, 0.0) +[2026-08-22 14:13:45,158] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=206K, U=1.042e8) +[2026-08-22 14:13:45,162] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['76:G>Q'] +[2026-08-22 14:13:45,590] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:V>Y +[2026-08-22 14:13:54,325] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMRVTPGMMPAMMVSPGREASTPTRPGPDSTPSDVKTTESSTVGAKGATP (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep002_4_20.npz +[2026-08-22 14:13:54,782] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:13:54,810] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVADAAAGASRPPGDTTGGG... (n_res=80) +[2026-08-22 14:13:55,027] [INFO] [pseudo_labels.py:75] 伪标签回流: 25 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 200 条） +[2026-08-22 14:13:56,920] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:13:56,933] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:E>D +[2026-08-22 14:13:57,437] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:S>D;49:T>D;50:K>D +[2026-08-22 14:14:08,324] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=216K, U=1.027e8) +[2026-08-22 14:14:09,024] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:A>C +[2026-08-22 14:14:52,980] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:14:53,002] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:14:53,002] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>Y +[2026-08-22 14:14:53,003] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:14:53,536] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>R +[2026-08-22 14:15:32,868] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.038e8) +[2026-08-22 14:15:33,303] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:S>L;21:P>L +[2026-08-22 14:15:47,653] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=229K, U=1.030e8) +[2026-08-22 14:15:47,658] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['35:V>Y'] +[2026-08-22 14:15:48,063] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:A>C;23:P>C;24:G>C +[2026-08-22 14:15:57,416] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=206K, U=1.131e8) +[2026-08-22 14:15:57,976] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:R>C +[2026-08-22 14:16:03,226] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=246K, U=1.111e8) +[2026-08-22 14:16:03,237] [WARNING] [train_post.py:521] [restart-gate] Added 3 items to explosive blacklist (equilibrate explosion, bucket=base): ['30:S>D', '49:T>D', '50:K>D'] +[2026-08-22 14:16:03,744] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:G>Q;75:S>Q +[2026-08-22 14:17:06,805] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=203K, U=1.023e8) +[2026-08-22 14:17:07,217] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:G>A +[2026-08-22 14:17:20,650] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=192K, U=1.001e8) +[2026-08-22 14:17:21,105] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:R>W;10:P>W;45:T>Q +[2026-08-22 14:17:43,769] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=231K, U=1.061e8) +[2026-08-22 14:17:44,248] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:V>M +[2026-08-22 14:17:45,167] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=203K, U=1.005e8) +[2026-08-22 14:17:45,173] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['75:S>Q'] +[2026-08-22 14:17:45,183] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 30:S>D;31:V>D;32:E>D +[2026-08-22 14:17:45,184] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:S>Q +[2026-08-22 14:17:45,684] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:D>T;15:A>T +[2026-08-22 14:18:08,297] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=234K, U=1.061e8) +[2026-08-22 14:18:09,000] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:G>Q +[2026-08-22 14:19:05,833] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.158e8) +[2026-08-22 14:19:06,303] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:D>W +[2026-08-22 14:19:20,394] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=189K, U=1.004e8) +[2026-08-22 14:19:20,877] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:D>H +[2026-08-22 14:19:47,771] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.456723690032959, 324.46525716781616, 0.0) +[2026-08-22 14:19:57,935] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 278/400 (T=265K, U=1.094e8) +[2026-08-22 14:19:58,382] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>V;39:R>V;40:G>V +[2026-08-22 14:20:06,005] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=206K, U=1.157e8) +[2026-08-22 14:20:06,616] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:T>C;32:G>C;72:T>C +[2026-08-22 14:20:13,511] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=239K, U=1.006e8) +[2026-08-22 14:20:14,024] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:K>D +[2026-08-22 14:20:58,850] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=191K, U=1.083e8) +[2026-08-22 14:20:59,367] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:R>P +[2026-08-22 14:21:05,359] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.004e8) +[2026-08-22 14:21:05,753] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:D>A +[2026-08-22 14:21:11,628] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:21:12,294] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:G>C;40:E>C +[2026-08-22 14:21:49,634] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.1646296977996826, 269.8996178507805, 0.0) +[2026-08-22 14:21:54,184] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=222K, U=1.269e8) +[2026-08-22 14:21:54,687] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:A>C +[2026-08-22 14:22:03,126] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=221K, U=1.110e8) +[2026-08-22 14:22:39,083] [INFO] [train_post.py:710] Survivor mutant: RTTRASSVTEAGDECEPGRGRPEGTDVDDGSCKRPCTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAACGKVDAKGV (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo101_s20_ep010_0_20.npz +[2026-08-22 14:22:39,704] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:A>W +[2026-08-22 14:22:43,329] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=400 | wt=PDPSASGTRRDGSEEPGDPT | 5615s +[2026-08-22 14:22:44,008] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 14:22:54,087] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=215K, U=1.109e8) +[2026-08-22 14:22:54,099] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:23:03,687] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.086e8) +[2026-08-22 14:23:03,848] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:23:04,328] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:M>Y;73:V>K +[2026-08-22 14:23:25,408] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 14:23:26,020] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=199K, U=1.081e8) +[2026-08-22 14:23:26,049] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['22:A>C'] +[2026-08-22 14:23:36,626] [INFO] [train_post.py:710] Survivor mutant: SVDPSCKDVAPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_0_20.npz +[2026-08-22 14:23:37,029] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:C>F;76:F>C +[2026-08-22 14:24:17,434] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.110070586204529, 264.0684094429016, 0.0) +[2026-08-22 14:24:21,569] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.1705397963523865, 260.0, 0.0) +[2026-08-22 14:24:55,209] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:24:55,736] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:K>D +[2026-08-22 14:25:03,091] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=238K, U=1.008e8) +[2026-08-22 14:25:03,677] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:K>W +[2026-08-22 14:25:09,765] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=205K, U=1.197e8) +[2026-08-22 14:25:10,329] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:V>H;3:D>H;11:P>H +[2026-08-22 14:25:14,172] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASTVSPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep003_0_20.npz +[2026-08-22 14:25:14,667] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:T>M;44:V>M +[2026-08-22 14:25:37,698] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:25:38,122] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:T>D;80:R>D +[2026-08-22 14:25:46,900] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:25:46,904] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:D>H +[2026-08-22 14:25:46,904] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>Y +[2026-08-22 14:25:46,905] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:25:46,905] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>R +[2026-08-22 14:25:46,905] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:D>H +[2026-08-22 14:25:47,368] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:D>H +[2026-08-22 14:26:58,934] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.037e8) +[2026-08-22 14:26:58,947] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;33:V>D +[2026-08-22 14:26:58,947] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 30:S>D;49:T>D;50:K>D +[2026-08-22 14:26:58,947] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:A>Q;75:S>Q +[2026-08-22 14:26:58,948] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D +[2026-08-22 14:26:58,948] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 64:T>E +[2026-08-22 14:26:58,948] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 74:T>Q;75:S>Q +[2026-08-22 14:26:58,948] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;33:V>D +[2026-08-22 14:27:07,362] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=204K, U=1.079e8) +[2026-08-22 14:27:07,783] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:G>C +[2026-08-22 14:27:13,905] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=179K, U=1.137e8) +[2026-08-22 14:27:13,925] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['80:R>D'] +[2026-08-22 14:27:14,663] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:G>D +[2026-08-22 14:27:26,751] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGMMPASMMSPGREASTPTRPGPDSTSSDVKTTESSTVGAKGATP (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep003_1_20.npz +[2026-08-22 14:27:27,256] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:S>M;37:G>F +[2026-08-22 14:27:27,451] [INFO] [train_post.py:710] Survivor mutant: SHHPSCKDVAHSTDGDAGAVDVASPTKKGSKCPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_1_20.npz +[2026-08-22 14:27:28,065] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:C>H +[2026-08-22 14:27:36,460] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.25464057922363, 0.0) +[2026-08-22 14:27:41,442] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.004e8) +[2026-08-22 14:27:41,458] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['21:D>H'] +[2026-08-22 14:27:41,992] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:V>R +[2026-08-22 14:28:22,033] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 291.7495970726013, 0.0) +[2026-08-22 14:28:56,239] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:28:56,256] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:D>A;72:V>A +[2026-08-22 14:28:56,700] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:A>I +[2026-08-22 14:29:06,349] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=185K, U=1.048e8) +[2026-08-22 14:29:06,357] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['79:G>D'] +[2026-08-22 14:29:06,408] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:R>D +[2026-08-22 14:29:06,831] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>Q +[2026-08-22 14:29:23,044] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=244K, U=1.039e8) +[2026-08-22 14:29:23,654] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:V>H +[2026-08-22 14:29:26,112] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=214K, U=1.044e8) +[2026-08-22 14:29:26,641] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:S>M;43:T>M;44:V>M +[2026-08-22 14:29:31,731] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=241K, U=1.006e8) +[2026-08-22 14:29:32,329] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:29:32,355] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RTTRASSVTEAGDECEPGRG... (n_res=80) +[2026-08-22 14:29:32,706] [INFO] [pseudo_labels.py:75] 伪标签回流: 30 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 240 条） +[2026-08-22 14:29:32,711] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=420 | wt=RTTRASSVTEAGDECEPGRG | 6004s +[2026-08-22 14:29:33,632] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 14:29:41,245] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:29:41,773] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:V>D;32:E>D;33:V>D +[2026-08-22 14:29:42,458] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.030e8) +[2026-08-22 14:29:53,823] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 288.57932817935944, 0.0) +[2026-08-22 14:30:23,026] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.026106357574463, 317.508900642395, 0.0) +[2026-08-22 14:30:39,026] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.007e8) +[2026-08-22 14:30:39,041] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:D>A;73:D>A +[2026-08-22 14:30:39,041] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:G>A;78:E>I +[2026-08-22 14:30:39,516] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:E>M +[2026-08-22 14:31:03,356] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=186K, U=1.065e8) +[2026-08-22 14:31:03,360] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['7:G>Q'] +[2026-08-22 14:31:03,365] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:G>I +[2026-08-22 14:31:04,033] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>K +[2026-08-22 14:31:07,087] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:31:07,550] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:D>W +[2026-08-22 14:31:10,336] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 312.78124845027924, 0.0) +[2026-08-22 14:31:40,345] [INFO] [train_post.py:710] Survivor mutant: SVDPSCKDVAPSTDGDAGAHDVASPTKKGSKCPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_2_20.npz +[2026-08-22 14:31:40,871] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>H;10:A>H;11:P>H +[2026-08-22 14:31:45,458] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:31:45,982] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>W;11:R>W;73:C>W +[2026-08-22 14:31:53,450] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGMMPAMMMSPGREASTPTRPGPDSTSSDVKTTESSTVGAKGATP (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep003_2_20.npz +[2026-08-22 14:31:53,955] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:K>Y +[2026-08-22 14:32:10,642] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=260K, U=1.012e8) +[2026-08-22 14:32:11,165] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:S>D;49:T>D +[2026-08-22 14:32:19,784] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.239e8) +[2026-08-22 14:32:20,205] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:T>A +[2026-08-22 14:32:28,539] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:32:28,544] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>R +[2026-08-22 14:32:28,544] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:32:28,544] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:32:28,544] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>Y +[2026-08-22 14:32:28,544] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:D>H +[2026-08-22 14:32:28,545] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:32:28,545] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:32:28,545] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:P>H;20:K>H;21:D>H +[2026-08-22 14:32:45,921] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=200K, U=1.005e8) +[2026-08-22 14:32:46,374] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:E>C;64:K>C;65:K>C +[2026-08-22 14:32:57,907] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=186K, U=1.001e8) +[2026-08-22 14:32:57,917] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:T>Q +[2026-08-22 14:32:58,575] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:S>I +[2026-08-22 14:33:35,138] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=197K, U=1.156e8) +[2026-08-22 14:33:35,655] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:G>Y;78:A>Y +[2026-08-22 14:33:38,626] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=207K, U=1.002e8) +[2026-08-22 14:33:39,197] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:E>N +[2026-08-22 14:33:51,772] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 313.21341037750244, 0.0) +[2026-08-22 14:33:59,832] [INFO] [train_post.py:710] Survivor mutant: SVHPSCKDVHHSTDGDAGAVDVASPTKKGSKCPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_3_20.npz +[2026-08-22 14:34:00,448] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:V>H;3:D>H;4:P>H +[2026-08-22 14:34:25,024] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.180e8) +[2026-08-22 14:34:25,028] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['65:T>A'] +[2026-08-22 14:34:25,483] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:K>M +[2026-08-22 14:34:34,589] [INFO] [train_post.py:710] Survivor mutant: KPAEDSGRTSTGRDAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS (steps=20, Q=0.57, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo108_s20_ep008_0_20.npz +[2026-08-22 14:34:35,079] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:G>Q;75:S>Q;76:S>Q +[2026-08-22 14:34:35,768] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=176K, U=1.084e8) +[2026-08-22 14:34:35,778] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['6:S>I'] +[2026-08-22 14:34:38,433] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=219K, U=1.121e8) +[2026-08-22 14:34:38,443] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['63:E>C', '65:K>C'] +[2026-08-22 14:34:38,897] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:V>Q +[2026-08-22 14:35:17,198] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:35:17,675] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>R +[2026-08-22 14:35:40,453] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=227K, U=1.022e8) +[2026-08-22 14:35:40,994] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:C>W;73:C>W;74:C>W +[2026-08-22 14:35:46,337] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=222K, U=1.036e8) +[2026-08-22 14:35:46,801] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:35:46,837] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVADAAAGASRPPGDTTGGG... (n_res=80) +[2026-08-22 14:35:47,074] [INFO] [pseudo_labels.py:75] 伪标签回流: 34 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 272 条） +[2026-08-22 14:36:04,958] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=183K, U=1.030e8) +[2026-08-22 14:36:05,410] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:V>Y +[2026-08-22 14:36:13,383] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=185K, U=1.105e8) +[2026-08-22 14:36:13,884] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:E>D;33:V>D +[2026-08-22 14:36:15,241] [INFO] [train_post.py:710] Survivor mutant: SHHHSCKDVAPSTDGDAGAVDVASPTKKGSKCPDGCCCGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_4_20.npz +[2026-08-22 14:36:15,840] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:36:15,879] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSCKDVAPSTDGDAGAV... (n_res=80) +[2026-08-22 14:36:16,165] [INFO] [pseudo_labels.py:75] 伪标签回流: 35 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 280 条） +[2026-08-22 14:36:29,070] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=236K, U=1.063e8) +[2026-08-22 14:37:06,704] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=218K, U=1.089e8) +[2026-08-22 14:37:06,712] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['69:E>R'] +[2026-08-22 14:37:06,734] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:37:06,734] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:37:06,734] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>Y +[2026-08-22 14:37:07,230] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:P>Q +[2026-08-22 14:37:36,214] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=186K, U=1.088e8) +[2026-08-22 14:37:36,218] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['35:V>Y'] +[2026-08-22 14:37:36,228] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:V>Y;48:T>Y +[2026-08-22 14:37:36,657] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:V>C +[2026-08-22 14:37:45,848] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=440 | wt=VSYVDVPSTVRGSPTDADSD | 5999s +[2026-08-22 14:37:46,671] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 14:37:57,027] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=247K, U=1.020e8) +[2026-08-22 14:37:57,042] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['73:C>W'] +[2026-08-22 14:37:57,614] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:G>N;56:V>N;57:G>N +[2026-08-22 14:38:13,674] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=218K, U=1.022e8) +[2026-08-22 14:38:13,680] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['32:E>D', '33:V>D'] +[2026-08-22 14:38:14,148] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:R>D +[2026-08-22 14:38:37,318] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 330.0, 0.0) +[2026-08-22 14:38:51,940] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=213K, U=1.054e8) +[2026-08-22 14:38:52,402] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:A>H +[2026-08-22 14:39:05,754] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.1152924299240112, 260.0, 0.0) +[2026-08-22 14:39:43,513] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=218K, U=1.039e8) +[2026-08-22 14:39:43,957] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:D>W +[2026-08-22 14:40:02,537] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=194K, U=1.006e8) +[2026-08-22 14:40:02,573] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:40:03,064] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:G>Q +[2026-08-22 14:40:03,247] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:E>C +[2026-08-22 14:40:29,322] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:40:29,743] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:P>D +[2026-08-22 14:40:34,963] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=253K, U=1.054e8) +[2026-08-22 14:40:35,486] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>I;34:R>I;41:A>I +[2026-08-22 14:40:35,602] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=215K, U=1.050e8) +[2026-08-22 14:40:35,620] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:E>A;14:D>A;65:K>H +[2026-08-22 14:40:36,099] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:K>Q +[2026-08-22 14:41:37,120] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=219K, U=1.110e8) +[2026-08-22 14:41:37,157] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:V>Y +[2026-08-22 14:41:37,173] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=400 | wt=AKDRDRSPRPTKPPDGDSAT | 6753s +[2026-08-22 14:41:37,756] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 14:41:55,849] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=208K, U=1.000e8) +[2026-08-22 14:41:55,863] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['45:G>Q'] +[2026-08-22 14:41:56,383] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>Q +[2026-08-22 14:42:02,180] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=215K, U=1.016e8) +[2026-08-22 14:42:02,826] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:T>C +[2026-08-22 14:42:13,291] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 14:42:28,655] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=213K, U=1.082e8) +[2026-08-22 14:43:01,317] [INFO] [train_post.py:710] Survivor mutant: VVTSSTGVTKREADEREAPKRKARNNERDEAAIITSGATVISGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo105_s20_ep008_0_20.npz +[2026-08-22 14:43:01,879] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:K>I;27:E>I +[2026-08-22 14:43:23,390] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=224K, U=1.013e8) +[2026-08-22 14:43:23,888] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:T>Q +[2026-08-22 14:43:34,980] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:43:35,418] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.419101715087891, 284.5979034304619, 0.0) +[2026-08-22 14:43:35,454] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:D>A +[2026-08-22 14:43:47,656] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=203K, U=1.035e8) +[2026-08-22 14:43:47,689] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['75:S>Q'] +[2026-08-22 14:43:48,137] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:43:48,156] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KPAEDSGRTSTGRDAEEDVS... (n_res=80) +[2026-08-22 14:43:49,081] [INFO] [pseudo_labels.py:75] 伪标签回流: 36 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 288 条） +[2026-08-22 14:44:09,901] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.8655932545661926, 330.0, 0.0) +[2026-08-22 14:44:11,474] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 324.17812395095825, 0.0) +[2026-08-22 14:44:17,870] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.069e8) +[2026-08-22 14:44:17,881] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>C;5:A>C +[2026-08-22 14:44:18,303] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:A>K;6:S>K +[2026-08-22 14:44:50,738] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:44:51,175] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:Y>K +[2026-08-22 14:45:01,031] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=226K, U=1.024e8) +[2026-08-22 14:45:01,562] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:A>D;47:S>I;53:V>H +[2026-08-22 14:45:11,032] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=178K, U=1.006e8) +[2026-08-22 14:45:11,725] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:S>Q;7:G>Q;8:T>Q +[2026-08-22 14:45:22,855] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 261.6667685508728, 0.0) +[2026-08-22 14:45:24,183] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:45:24,196] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:D>Q +[2026-08-22 14:45:24,635] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:E>C;64:K>C;65:K>C +[2026-08-22 14:45:27,187] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:45:27,831] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:A>H +[2026-08-22 14:46:10,714] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=215K, U=1.064e8) +[2026-08-22 14:46:11,024] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=298K, U=1.154e8) +[2026-08-22 14:46:11,035] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['73:D>A'] +[2026-08-22 14:46:11,370] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:K>Q +[2026-08-22 14:46:11,521] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:T>W +[2026-08-22 14:46:31,657] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=192K, U=1.043e8) +[2026-08-22 14:46:32,131] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:S>M;43:T>M;44:V>M +[2026-08-22 14:46:40,521] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:46:40,525] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:D>H +[2026-08-22 14:46:40,525] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:46:40,525] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>Y +[2026-08-22 14:46:41,000] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:R>P +[2026-08-22 14:47:05,433] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=181K, U=1.132e8) +[2026-08-22 14:47:05,438] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['8:T>Q'] +[2026-08-22 14:47:05,868] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:T>D;22:G>D +[2026-08-22 14:47:27,063] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=256K, U=1.134e8) +[2026-08-22 14:47:27,069] [WARNING] [train_post.py:521] [restart-gate] Added 3 items to explosive blacklist (equilibrate explosion, bucket=base): ['63:E>C', '64:K>C', '65:K>C'] +[2026-08-22 14:47:27,083] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:A>C;75:D>Q;76:G>Q +[2026-08-22 14:47:27,083] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:V>Y +[2026-08-22 14:47:27,531] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:D>W +[2026-08-22 14:47:31,366] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=272K, U=1.025e8) +[2026-08-22 14:47:31,900] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:E>N +[2026-08-22 14:47:49,914] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.032e8) +[2026-08-22 14:47:50,603] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>W +[2026-08-22 14:47:59,745] [INFO] [train_post.py:710] Survivor mutant: SVDPSCKDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep008_0_20.npz +[2026-08-22 14:48:00,363] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:V>H +[2026-08-22 14:48:09,812] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.057e8) +[2026-08-22 14:48:10,459] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:V>W +[2026-08-22 14:48:20,408] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=178K, U=1.066e8) +[2026-08-22 14:48:20,420] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:D>H +[2026-08-22 14:48:20,935] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>H +[2026-08-22 14:48:30,792] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=225K, U=1.043e8) +[2026-08-22 14:48:31,288] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:V>M +[2026-08-22 14:49:19,347] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=239K, U=1.128e8) +[2026-08-22 14:49:19,802] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:P>V +[2026-08-22 14:49:56,987] [INFO] [train_post.py:710] Survivor mutant: PDPSASGTRRDGSEEPGDPDDDVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo109_s20_ep013_0_20.npz +[2026-08-22 14:49:57,463] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:G>D +[2026-08-22 14:49:59,029] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=272K, U=1.021e8) +[2026-08-22 14:49:59,042] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['27:E>N'] +[2026-08-22 14:49:59,514] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:49:59,543] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVTSSTGVTKREADEREAPK... (n_res=80) +[2026-08-22 14:50:00,053] [INFO] [pseudo_labels.py:75] 伪标签回流: 38 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 304 条） +[2026-08-22 14:50:06,617] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.072e8) +[2026-08-22 14:50:07,264] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>H;4:P>H +[2026-08-22 14:50:14,613] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.036e8) +[2026-08-22 14:50:14,637] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=360 | wt=KPKGAKVDRATDATDSGRKS | 7234s +[2026-08-22 14:50:15,279] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 14:50:21,045] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=190K, U=1.113e8) +[2026-08-22 14:50:21,085] [INFO] [train_post.py:1185] [ep 10] alpha=0.992 buffer=320 | wt=KRADEDDASAPVEDSEPEPK | 7245s +[2026-08-22 14:50:21,747] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 14:50:42,502] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=227K, U=1.040e8) +[2026-08-22 14:50:42,506] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['44:V>M'] +[2026-08-22 14:50:42,956] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:T>M +[2026-08-22 14:50:50,408] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=245K, U=1.038e8) +[2026-08-22 14:50:50,421] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>C +[2026-08-22 14:50:51,086] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:E>C +[2026-08-22 14:51:12,949] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=244K, U=1.051e8) +[2026-08-22 14:51:12,959] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 74:P>Q;75:D>Q +[2026-08-22 14:51:13,391] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:A>D +[2026-08-22 14:51:51,133] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.445441961288452, 319.5840382575989, 0.0) +[2026-08-22 14:51:54,700] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.106e8) +[2026-08-22 14:51:55,314] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:G>D +[2026-08-22 14:51:56,194] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 320.41396033763885, 0.0) +[2026-08-22 14:52:07,938] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.035e8) +[2026-08-22 14:52:08,557] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>H;4:P>C;11:P>H +[2026-08-22 14:52:08,743] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 129/400 (T=180K, U=1.111e8) +[2026-08-22 14:52:09,253] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:G>K +[2026-08-22 14:52:51,678] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=239K, U=1.042e8) +[2026-08-22 14:53:15,224] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:53:15,229] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;50:K>D +[2026-08-22 14:53:15,229] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:E>D +[2026-08-22 14:53:15,229] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:G>Q;75:S>Q;76:S>Q +[2026-08-22 14:53:15,715] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:K>E;76:S>Q +[2026-08-22 14:53:23,477] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=285K, U=1.043e8) +[2026-08-22 14:53:23,483] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['14:E>C'] +[2026-08-22 14:53:24,088] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:53:24,532] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:E>A;78:E>A +[2026-08-22 14:53:46,998] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=193K, U=1.162e8) +[2026-08-22 14:53:47,462] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:T>S;62:S>V;79:T>C +[2026-08-22 14:53:53,260] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.000e8) +[2026-08-22 14:53:53,277] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['79:G>D'] +[2026-08-22 14:53:53,296] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:G>D +[2026-08-22 14:53:53,762] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:53:53,792] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PDPSASGTRRDGSEEPGDPD... (n_res=80) +[2026-08-22 14:53:54,800] [INFO] [pseudo_labels.py:75] 伪标签回流: 38 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 304 条） +[2026-08-22 14:54:34,647] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 277.7829329967499, 0.0) +[2026-08-22 14:55:02,250] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=298K, U=1.181e8) +[2026-08-22 14:55:02,256] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['3:D>H'] +[2026-08-22 14:55:02,678] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:V>H;11:P>G +[2026-08-22 14:55:40,187] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=239K, U=1.075e8) +[2026-08-22 14:55:40,682] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:D>T;15:A>T +[2026-08-22 14:55:46,332] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=226K, U=1.072e8) +[2026-08-22 14:55:46,781] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:S>K;37:G>K;38:Y>K +[2026-08-22 14:55:51,992] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=220K, U=1.029e8) +[2026-08-22 14:55:52,436] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:D>A +[2026-08-22 14:55:53,985] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:55:53,996] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:55:53,996] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:K>H +[2026-08-22 14:55:53,996] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>Y +[2026-08-22 14:55:54,477] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:P>H +[2026-08-22 14:57:11,347] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=270K, U=1.118e8) +[2026-08-22 14:57:11,354] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['2:V>H'] +[2026-08-22 14:57:12,046] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:A>C;24:S>C;25:P>C +[2026-08-22 14:57:38,266] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=200K, U=1.009e8) +[2026-08-22 14:57:38,272] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['14:D>T', '15:A>T'] +[2026-08-22 14:57:38,802] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:R>D +[2026-08-22 14:57:53,701] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2038 +[2026-08-22 14:57:53,706] [INFO] [train_post.py:1185] [ep 20] alpha=0.981 buffer=840 | wt=VSYVDVPSTVRGSPTDADSD | 7207s +[2026-08-22 14:57:54,338] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 14:57:57,262] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=246K, U=1.012e8) +[2026-08-22 14:57:57,415] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['71:D>A'] +[2026-08-22 14:57:57,426] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:D>A +[2026-08-22 14:57:58,274] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=219K, U=1.117e8) +[2026-08-22 14:58:06,226] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 14:58:22,990] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 288/400 (T=278K, U=1.012e8) +[2026-08-22 14:58:22,995] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['38:Y>K'] +[2026-08-22 14:58:31,174] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 270.7246316075325, 0.0) +[2026-08-22 14:58:56,593] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 314.484934926033, 0.0) +[2026-08-22 14:59:05,458] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=245K, U=1.023e8) +[2026-08-22 14:59:05,463] [WARNING] [train_post.py:521] [restart-gate] Added 3 items to explosive blacklist (equilibrate explosion, bucket=acid): ['23:A>C', '24:S>C', '25:P>C'] +[2026-08-22 14:59:06,096] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:K>W;60:D>W +[2026-08-22 14:59:19,672] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=198K, U=1.105e8) +[2026-08-22 14:59:19,688] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;32:E>D +[2026-08-22 14:59:28,409] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:59:28,902] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:R>Y +[2026-08-22 14:59:46,821] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:59:47,284] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:A>K +[2026-08-22 15:00:34,616] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:00:35,179] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:V>I +[2026-08-22 15:00:52,271] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.984837770462036, 330.0, 0.0) +[2026-08-22 15:01:01,724] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.053e8) +[2026-08-22 15:01:02,312] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:01:02,343] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSCKDVHPSTDGDAGAV... (n_res=80) +[2026-08-22 15:01:02,469] [INFO] [pseudo_labels.py:75] 伪标签回流: 38 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 304 条） +[2026-08-22 15:01:07,222] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=172K, U=1.037e8) +[2026-08-22 15:01:07,754] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>A +[2026-08-22 15:01:33,881] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=195K, U=1.069e8) +[2026-08-22 15:01:34,348] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:T>M;44:V>M;45:S>M +[2026-08-22 15:02:08,876] [INFO] [train_post.py:1185] [ep 10] alpha=0.992 buffer=320 | wt=KPAEDSGRTSTGRDAEEDVS | 7996s +[2026-08-22 15:02:09,557] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:02:13,511] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:02:13,963] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:K>A +[2026-08-22 15:02:35,866] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 15:02:50,297] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=174K, U=1.008e8) +[2026-08-22 15:02:50,780] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:E>L +[2026-08-22 15:03:12,707] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=284K, U=1.026e8) +[2026-08-22 15:03:13,282] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:S>W +[2026-08-22 15:03:32,684] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.485574960708618, 330.0, 0.0) +[2026-08-22 15:03:46,946] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPGYMPASMMMPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep005_0_20.npz +[2026-08-22 15:03:47,417] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:S>M;43:T>M;44:V>M +[2026-08-22 15:04:00,858] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:04:01,329] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:G>Q +[2026-08-22 15:04:27,085] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=172K, U=1.108e8) +[2026-08-22 15:04:27,629] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:P>R +[2026-08-22 15:04:40,937] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=292K, U=1.162e8) +[2026-08-22 15:04:40,941] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['70:K>A'] +[2026-08-22 15:04:40,964] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:E>A +[2026-08-22 15:04:46,656] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=202K, U=1.074e8) +[2026-08-22 15:04:46,660] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['4:S>W'] +[2026-08-22 15:04:46,671] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 72:C>W;73:C>W +[2026-08-22 15:04:47,254] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:R>N +[2026-08-22 15:04:49,400] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:04:49,916] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:D>E;50:K>D +[2026-08-22 15:05:31,506] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=193K, U=1.110e8) +[2026-08-22 15:05:31,511] [WARNING] [train_post.py:521] [restart-gate] Added 3 items to explosive blacklist (equilibrate explosion, bucket=acid): ['42:S>M', '43:T>M', '44:V>M'] +[2026-08-22 15:05:31,521] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 44:V>M +[2026-08-22 15:05:31,981] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>W +[2026-08-22 15:05:56,387] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.010e8) +[2026-08-22 15:05:56,397] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 77:P>I;79:G>D +[2026-08-22 15:05:57,004] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:S>I;7:G>I;8:T>I +[2026-08-22 15:06:07,521] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:06:19,971] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=176K, U=1.115e8) +[2026-08-22 15:06:34,316] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.073e8) +[2026-08-22 15:06:34,326] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;32:E>D;33:V>D +[2026-08-22 15:06:34,326] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:G>Q +[2026-08-22 15:06:34,326] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:E>D +[2026-08-22 15:06:34,326] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;32:E>D +[2026-08-22 15:06:34,326] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;32:E>D +[2026-08-22 15:06:34,822] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:A>D +[2026-08-22 15:06:36,536] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=215K, U=1.075e8) +[2026-08-22 15:06:36,545] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['24:R>N'] +[2026-08-22 15:06:37,127] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:P>W;65:D>W;66:E>W +[2026-08-22 15:07:24,736] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=220K, U=1.002e8) +[2026-08-22 15:07:25,298] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:K>D;74:G>K +[2026-08-22 15:07:28,792] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:07:28,796] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:G>A;77:A>I;78:E>A +[2026-08-22 15:07:28,796] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:T>A;67:D>A +[2026-08-22 15:07:29,211] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:E>I +[2026-08-22 15:07:50,135] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 321.04108172655106, 0.0) +[2026-08-22 15:07:53,349] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.102e8) +[2026-08-22 15:07:53,361] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:G>D;80:R>D +[2026-08-22 15:07:53,361] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:G>D;80:R>D +[2026-08-22 15:08:29,552] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.069e8) +[2026-08-22 15:08:54,663] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:08:58,395] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=251K, U=1.042e8) +[2026-08-22 15:08:58,942] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:N>I;27:E>I +[2026-08-22 15:09:05,329] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=189K, U=1.099e8) +[2026-08-22 15:09:05,849] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:G>K;61:T>S +[2026-08-22 15:09:08,281] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:09:08,320] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:D>H;11:P>H +[2026-08-22 15:09:08,320] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:V>H +[2026-08-22 15:09:08,320] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:V>H;3:D>H +[2026-08-22 15:09:08,997] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:P>H +[2026-08-22 15:09:25,154] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=242K, U=1.023e8) +[2026-08-22 15:09:25,158] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['78:E>I'] +[2026-08-22 15:09:25,613] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:T>I +[2026-08-22 15:10:07,097] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:10:07,548] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:K>C +[2026-08-22 15:10:31,094] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 264.46141386032104, 0.0) +[2026-08-22 15:11:00,384] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.009e8) +[2026-08-22 15:11:01,009] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:A>E +[2026-08-22 15:11:16,095] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.005e8) +[2026-08-22 15:11:21,737] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASTVSPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP (steps=20, Q=0.70, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep005_1_20.npz +[2026-08-22 15:11:22,239] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:11:22,278] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVADAAAGASRPPGDTTGGG... (n_res=80) +[2026-08-22 15:11:22,609] [INFO] [pseudo_labels.py:75] 伪标签回流: 40 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 320 条） +[2026-08-22 15:11:24,249] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:11:40,509] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=268K, U=1.075e8) +[2026-08-22 15:11:41,082] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:S>D;37:G>D +[2026-08-22 15:11:54,614] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:11:55,132] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:A>E +[2026-08-22 15:12:02,678] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=253K, U=1.016e8) +[2026-08-22 15:12:03,130] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:G>Q +[2026-08-22 15:12:38,583] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 318.4016174674034, 0.0) +[2026-08-22 15:12:45,148] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=242K, U=1.012e8) +[2026-08-22 15:12:48,543] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:12:49,005] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:D>W +[2026-08-22 15:13:17,838] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.909920156002045, 330.0, 0.0) +[2026-08-22 15:13:41,494] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.64408016204834, 260.0, 0.0) +[2026-08-22 15:13:48,915] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=236K, U=1.020e8) +[2026-08-22 15:13:48,932] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['76:G>Q'] +[2026-08-22 15:13:49,395] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:V>W +[2026-08-22 15:13:56,960] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:13:56,964] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>E;50:K>D +[2026-08-22 15:13:56,965] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:E>D +[2026-08-22 15:13:56,965] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:S>Q +[2026-08-22 15:13:57,440] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:E>T +[2026-08-22 15:14:04,058] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=219K, U=1.037e8) +[2026-08-22 15:14:04,266] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.6751890182495, 0.0) +[2026-08-22 15:14:04,587] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:V>M +[2026-08-22 15:14:31,722] [INFO] [train_post.py:710] Survivor mutant: VVTSSTGVTKREADEREAPKRKARNNERDEAAIITDDATVISGVDASDSGGPVTGVGRDKEKRPDERGAKGCCCVTKGGK (steps=20, Q=0.57, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo105_s20_ep009_0_20.npz +[2026-08-22 15:14:32,248] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:R>N +[2026-08-22 15:14:35,645] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:14:36,166] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:A>H +[2026-08-22 15:15:03,302] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:15:03,880] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:G>I +[2026-08-22 15:15:11,172] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.093e8) +[2026-08-22 15:15:12,968] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>A +[2026-08-22 15:15:21,034] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:15:21,649] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:P>H +[2026-08-22 15:15:51,741] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=243K, U=1.007e8) +[2026-08-22 15:15:52,268] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:G>E +[2026-08-22 15:16:01,574] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=285K, U=1.096e8) +[2026-08-22 15:16:39,619] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=245K, U=1.197e8) +[2026-08-22 15:16:39,631] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['12:V>M'] +[2026-08-22 15:16:51,960] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=239K, U=1.062e8) +[2026-08-22 15:16:52,484] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:16:52,521] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVTSSTGVTKREADEREAPK... (n_res=80) +[2026-08-22 15:16:52,722] [INFO] [pseudo_labels.py:75] 伪标签回流: 41 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 328 条） +[2026-08-22 15:17:00,200] [INFO] [train_post.py:710] Survivor mutant: VSYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHHETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo183_s20_ep028_0_20.npz +[2026-08-22 15:17:00,204] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:V>Y;2:S>Y +[2026-08-22 15:17:00,724] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:G>L;26:A>L;27:E>L +[2026-08-22 15:17:11,787] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=188K, U=1.091e8) +[2026-08-22 15:17:12,467] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:V>D +[2026-08-22 15:17:18,611] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.091e8) +[2026-08-22 15:17:19,041] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:A>W +[2026-08-22 15:17:40,612] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=210K, U=1.065e8) +[2026-08-22 15:17:41,161] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:G>E +[2026-08-22 15:17:54,457] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=296K, U=1.017e8) +[2026-08-22 15:17:54,463] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['11:P>H'] +[2026-08-22 15:17:55,108] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:K>C +[2026-08-22 15:18:26,461] [INFO] [train_post.py:710] Survivor mutant: AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo103_s20_ep017_0_20.npz +[2026-08-22 15:18:41,198] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=214K, U=1.062e8) +[2026-08-22 15:18:41,202] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['25:G>L', '26:A>L'] +[2026-08-22 15:18:41,733] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:R>H;38:A>H +[2026-08-22 15:19:12,702] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=188K, U=1.234e8) +[2026-08-22 15:19:12,716] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 77:P>D;79:G>D +[2026-08-22 15:19:18,433] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 312.8351001739502, 0.0) +[2026-08-22 15:19:29,476] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 261.155743598938, 0.0) +[2026-08-22 15:19:41,985] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=229K, U=1.234e8) +[2026-08-22 15:19:41,991] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['12:G>E'] +[2026-08-22 15:19:42,534] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>F +[2026-08-22 15:20:11,119] [INFO] [train_post.py:710] Survivor mutant: SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep010_0_20.npz +[2026-08-22 15:20:11,726] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:20:11,772] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSCCDVHPSTDGDAGAV... (n_res=80) +[2026-08-22 15:20:12,107] [INFO] [pseudo_labels.py:75] 伪标签回流: 44 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 352 条） +[2026-08-22 15:20:12,659] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.3737 +[2026-08-22 15:20:12,660] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=400 | wt=SVDPSCCDVHPSTDGDAGAV | 9090s +[2026-08-22 15:20:13,462] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:20:19,398] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 264/400 (T=303K, U=1.042e8) +[2026-08-22 15:20:29,469] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=268K, U=1.024e8) +[2026-08-22 15:20:29,911] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:E>T;64:K>C;65:K>C +[2026-08-22 15:20:40,778] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.97048020362854, 266.21751737594604, 0.0) +[2026-08-22 15:20:42,180] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:20:42,792] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:G>K;61:T>S +[2026-08-22 15:20:52,538] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=271K, U=1.165e8) +[2026-08-22 15:20:52,542] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['38:A>H'] +[2026-08-22 15:20:52,551] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:R>H;38:A>H +[2026-08-22 15:20:52,662] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:20:53,045] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:G>H;26:A>H;36:R>S +[2026-08-22 15:20:53,189] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:S>H +[2026-08-22 15:21:16,520] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=207K, U=1.116e8) +[2026-08-22 15:21:16,524] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['71:E>F'] +[2026-08-22 15:21:42,438] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.2171292304992676, 319.26721024513245, 0.0) +[2026-08-22 15:22:13,411] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:22:14,092] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>D +[2026-08-22 15:22:26,270] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=185K, U=1.051e8) +[2026-08-22 15:22:26,280] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>R +[2026-08-22 15:22:26,786] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:K>L +[2026-08-22 15:22:40,363] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 293.49356669187546, 0.0) +[2026-08-22 15:22:45,433] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=285K, U=1.090e8) +[2026-08-22 15:22:45,437] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['64:K>C', '65:K>C'] +[2026-08-22 15:22:56,861] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.043e8) +[2026-08-22 15:22:56,865] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['25:G>H'] +[2026-08-22 15:22:57,412] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:S>H;20:D>L +[2026-08-22 15:23:05,204] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:23:05,662] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:A>I +[2026-08-22 15:23:08,977] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep006_0_20.npz +[2026-08-22 15:23:09,462] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:Y>M +[2026-08-22 15:23:42,788] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=176K, U=1.034e8) +[2026-08-22 15:23:43,397] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>D +[2026-08-22 15:23:59,192] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:23:59,198] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 50:K>D +[2026-08-22 15:23:59,198] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;32:E>D;33:V>D +[2026-08-22 15:23:59,710] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:G>D;46:A>Q +[2026-08-22 15:24:22,612] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=216K, U=1.098e8) +[2026-08-22 15:24:23,009] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:24:23,027] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDRDRSPRPTKPPDGDSAT... (n_res=80) +[2026-08-22 15:24:23,755] [INFO] [pseudo_labels.py:75] 伪标签回流: 45 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 360 条） +[2026-08-22 15:24:37,364] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=211K, U=1.010e8) +[2026-08-22 15:24:37,885] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:V>M +[2026-08-22 15:24:51,901] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=220K, U=1.255e8) +[2026-08-22 15:24:51,904] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['77:A>I'] +[2026-08-22 15:24:52,375] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:E>A +[2026-08-22 15:24:54,717] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=241K, U=1.008e8) +[2026-08-22 15:24:55,249] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:24:55,285] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VSYVDVPSTVRGSPTDADSD... (n_res=80) +[2026-08-22 15:24:55,645] [INFO] [pseudo_labels.py:75] 伪标签回流: 45 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 360 条） +[2026-08-22 15:25:19,702] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.1135 +[2026-08-22 15:25:19,730] [INFO] [train_post.py:1185] [ep 20] alpha=0.981 buffer=820 | wt=RTTRASSVTEAGDECEPGRG | 9351s +[2026-08-22 15:25:20,925] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:25:30,319] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 269/400 (T=291K, U=1.029e8) +[2026-08-22 15:25:30,789] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:G>K +[2026-08-22 15:25:40,613] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.292998313903809, 325.6257438659668, 0.0) +[2026-08-22 15:25:45,200] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=192K, U=1.059e8) +[2026-08-22 15:25:45,205] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['46:A>Q'] +[2026-08-22 15:25:45,219] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:K>Q;62:R>Q;75:S>Q +[2026-08-22 15:25:45,712] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:A>K +[2026-08-22 15:26:02,493] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=220K, U=1.009e8) +[2026-08-22 15:26:02,497] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['80:R>D'] +[2026-08-22 15:26:02,945] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:V>D +[2026-08-22 15:26:14,285] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=173K, U=1.165e8) +[2026-08-22 15:26:22,967] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:26:26,954] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=209K, U=1.127e8) +[2026-08-22 15:26:26,966] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['78:E>A'] +[2026-08-22 15:26:27,407] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:R>W +[2026-08-22 15:27:00,660] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:27:01,175] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:D>C +[2026-08-22 15:27:38,589] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=169K, U=1.182e8) +[2026-08-22 15:27:41,429] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:27:41,877] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:K>R +[2026-08-22 15:27:44,510] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSTSSDVKTTESSTKGAKGATP (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep006_1_20.npz +[2026-08-22 15:27:44,979] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:M>K +[2026-08-22 15:27:51,693] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=226K, U=1.046e8) +[2026-08-22 15:27:51,698] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['3:A>K'] +[2026-08-22 15:27:51,710] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:A>Q +[2026-08-22 15:27:51,710] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:P>I;3:A>K;4:E>K +[2026-08-22 15:27:59,943] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 262.03205728530884, 0.0) +[2026-08-22 15:28:10,973] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.4690438508987427, 330.0, 0.0) +[2026-08-22 15:28:28,406] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 124/400 (T=191K, U=1.029e8) +[2026-08-22 15:28:59,794] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=240K, U=1.065e8) +[2026-08-22 15:28:59,798] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['59:D>C'] +[2026-08-22 15:29:00,225] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:V>I +[2026-08-22 15:29:19,478] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:29:20,014] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:E>D +[2026-08-22 15:29:27,387] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:29:28,070] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:T>G +[2026-08-22 15:30:01,261] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:30:04,557] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=252K, U=1.049e8) +[2026-08-22 15:30:05,017] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:T>S +[2026-08-22 15:30:05,470] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.061e8) +[2026-08-22 15:30:05,489] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>R +[2026-08-22 15:31:03,268] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=243K, U=1.019e8) +[2026-08-22 15:31:03,288] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['40:V>I'] +[2026-08-22 15:31:03,293] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:C>W +[2026-08-22 15:31:03,293] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:T>W;4:S>W;11:R>W +[2026-08-22 15:31:03,293] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:V>I +[2026-08-22 15:31:03,294] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:E>W;73:C>W +[2026-08-22 15:31:03,734] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:K>W;63:R>W;64:P>W +[2026-08-22 15:31:09,479] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=182K, U=1.150e8) +[2026-08-22 15:31:09,498] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D +[2026-08-22 15:31:09,498] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:A>Q +[2026-08-22 15:31:09,848] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.016e8) +[2026-08-22 15:31:09,858] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['13:T>G'] +[2026-08-22 15:31:09,998] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:S>F;74:T>F;75:S>F +[2026-08-22 15:31:28,284] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:31:28,725] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>A +[2026-08-22 15:31:49,179] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=220K, U=1.205e8) +[2026-08-22 15:31:49,195] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 37:G>M +[2026-08-22 15:31:49,604] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:31:49,650] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVADAAAGASRPPGDTTGGG... (n_res=80) +[2026-08-22 15:31:49,673] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:31:49,958] [INFO] [pseudo_labels.py:75] 伪标签回流: 46 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 368 条） +[2026-08-22 15:32:11,843] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.502888798713684, 330.0, 0.0) +[2026-08-22 15:32:17,133] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:33:02,187] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:33:06,765] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:33:07,275] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:R>H +[2026-08-22 15:33:08,267] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=246K, U=1.013e8) +[2026-08-22 15:33:08,274] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['64:P>W'] +[2026-08-22 15:33:08,710] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.3194 +[2026-08-22 15:33:08,711] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=440 | wt=VVTSSTGVTKREADEREAPK | 9827s +[2026-08-22 15:33:09,513] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:33:19,715] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:33:20,136] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:D>Q +[2026-08-22 15:33:23,286] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=181K, U=1.042e8) +[2026-08-22 15:33:23,314] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:P>Q;74:T>Q;75:S>Q +[2026-08-22 15:33:23,315] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D +[2026-08-22 15:33:23,814] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:D>T +[2026-08-22 15:33:38,471] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:33:39,137] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:P>D +[2026-08-22 15:33:43,447] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=255K, U=1.166e8) +[2026-08-22 15:33:43,462] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['39:R>A'] +[2026-08-22 15:33:43,472] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 78:E>A +[2026-08-22 15:33:43,473] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 72:V>A +[2026-08-22 15:33:43,895] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:E>W +[2026-08-22 15:33:53,752] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:34:24,322] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:34:24,810] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:V>P +[2026-08-22 15:35:11,382] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:35:11,388] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 12:S>G;13:T>G;14:D>G +[2026-08-22 15:35:11,966] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:F>C +[2026-08-22 15:35:13,359] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.072e8) +[2026-08-22 15:35:13,800] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:V>Q;76:G>Q +[2026-08-22 15:35:30,596] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 120/400 (T=164K, U=1.009e8) +[2026-08-22 15:35:30,599] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['77:P>D'] +[2026-08-22 15:35:31,194] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:V>D +[2026-08-22 15:35:45,024] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=302K, U=1.014e8) +[2026-08-22 15:35:45,029] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['36:R>H'] +[2026-08-22 15:35:45,567] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:G>H +[2026-08-22 15:35:53,976] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=184K, U=1.228e8) +[2026-08-22 15:36:05,938] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=265K, U=1.035e8) +[2026-08-22 15:36:13,978] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:36:20,952] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.112e8) +[2026-08-22 15:36:21,465] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:D>L +[2026-08-22 15:36:26,796] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:36:52,497] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.252e8) +[2026-08-22 15:36:52,501] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['69:V>Q', '76:G>Q'] +[2026-08-22 15:36:52,531] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:E>C;65:K>C +[2026-08-22 15:36:52,954] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:P>C +[2026-08-22 15:36:56,741] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.006e8) +[2026-08-22 15:36:56,750] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['76:F>C'] +[2026-08-22 15:36:56,778] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:V>H +[2026-08-22 15:36:56,779] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:V>H;11:P>H +[2026-08-22 15:37:11,275] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=172K, U=1.096e8) +[2026-08-22 15:37:11,279] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['23:V>D'] +[2026-08-22 15:37:11,288] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:V>D +[2026-08-22 15:37:11,753] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:D>Y;79:G>Y +[2026-08-22 15:37:33,525] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.072e8) +[2026-08-22 15:37:33,532] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['22:G>H'] +[2026-08-22 15:37:34,095] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>Y +[2026-08-22 15:37:41,931] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:37:42,374] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:R>W +[2026-08-22 15:37:42,444] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_08/denovo110_s20.cif +[2026-08-22 15:37:42,469] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DGDTTRSDGKERGKTKRDGKVVRPSSRVGR... n_res=80 +[2026-08-22 15:37:42,510] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 15:37:42,511] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 15:38:20,674] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.049e8) +[2026-08-22 15:38:21,089] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:P>T +[2026-08-22 15:38:25,133] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 310.2319359779358, 0.0) +[2026-08-22 15:38:26,750] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=206K, U=1.015e8) +[2026-08-22 15:38:32,958] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:38:47,206] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:39:19,827] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=189K, U=1.099e8) +[2026-08-22 15:39:29,977] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:39:42,119] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:39:42,124] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 24:S>C +[2026-08-22 15:39:42,124] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:T>G +[2026-08-22 15:39:50,570] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:39:51,065] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>P +[2026-08-22 15:39:54,975] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.3860256671905518, 267.11636781692505, 0.0) +[2026-08-22 15:40:03,584] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.005e8) +[2026-08-22 15:40:03,594] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['79:R>W'] +[2026-08-22 15:40:05,481] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.039e8) +[2026-08-22 15:40:05,515] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:G>Q +[2026-08-22 15:40:06,135] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:40:06,170] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 50:K>D +[2026-08-22 15:40:06,170] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;33:V>D +[2026-08-22 15:40:06,170] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:G>Q;46:A>Q +[2026-08-22 15:40:06,170] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:V>D +[2026-08-22 15:40:06,666] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:T>I +[2026-08-22 15:40:10,913] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:40:45,212] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 371/400 (T=330K, U=1.014e8) +[2026-08-22 15:40:45,217] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['1:V>Y'] +[2026-08-22 15:40:45,822] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:G>L;26:A>L +[2026-08-22 15:40:47,140] [INFO] [train_post.py:841] Quick-check passed: U=-1365321.3 kcal/mol, initiating dual-path exploration +[2026-08-22 15:40:56,418] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:40:56,423] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:G>D +[2026-08-22 15:40:56,963] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.7428 +[2026-08-22 15:40:56,964] [INFO] [train_post.py:1185] [ep 20] alpha=0.982 buffer=720 | wt=PDPSASGTRRDGSEEPGDPD | 10308s +[2026-08-22 15:40:57,990] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:41:05,120] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:41:09,602] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:41:10,070] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:A>K +[2026-08-22 15:41:18,211] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 329.73476791381836, 0.0) +[2026-08-22 15:41:33,679] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:41:33,835] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=181K, U=1.002e8) +[2026-08-22 15:41:33,857] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>R +[2026-08-22 15:41:34,136] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:A>W +[2026-08-22 15:41:34,392] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:S>H +[2026-08-22 15:41:52,058] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=208K, U=1.051e8) +[2026-08-22 15:41:52,066] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:V>D +[2026-08-22 15:41:52,594] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:A>D;40:D>Q +[2026-08-22 15:42:29,174] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:42:29,178] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:V>H;9:V>H +[2026-08-22 15:42:29,486] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:42:29,494] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:G>Q +[2026-08-22 15:42:29,577] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:C>W +[2026-08-22 15:42:29,892] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:D>Q +[2026-08-22 15:42:35,798] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.025e8) +[2026-08-22 15:42:36,303] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:T>N;54:S>N +[2026-08-22 15:42:55,458] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=193K, U=1.064e8) +[2026-08-22 15:42:55,474] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['9:A>K'] +[2026-08-22 15:42:55,966] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:A>K +[2026-08-22 15:43:04,811] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.259e8) +[2026-08-22 15:43:04,816] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['15:S>H'] +[2026-08-22 15:43:11,274] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:43:24,671] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.131e8) +[2026-08-22 15:43:24,682] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['77:A>W'] +[2026-08-22 15:43:31,733] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:43:43,801] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.024e8) +[2026-08-22 15:43:43,808] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['38:A>D'] +[2026-08-22 15:43:55,737] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:44:08,544] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.413 +[2026-08-22 15:44:11,999] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=224K, U=1.025e8) +[2026-08-22 15:44:12,016] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['75:D>Q'] +[2026-08-22 15:44:12,432] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:A>H +[2026-08-22 15:44:42,746] [INFO] [train_post.py:710] Survivor mutant: SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCWAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep014_0_20.npz +[2026-08-22 15:44:43,188] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:K>W;79:S>W +[2026-08-22 15:44:48,299] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:44:48,799] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:D>R +[2026-08-22 15:44:54,094] [INFO] [train_post.py:710] Survivor mutant: VSYVDVPSTVRGSPTDADSDEGEHGAEPDDVRPERRHHENKATGASDEPVDKSNTRKGVAKVSGTKREGGEEPKSSTKDA (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo183_s20_ep029_0_20.npz +[2026-08-22 15:44:54,592] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:P>I;8:S>I;65:T>I +[2026-08-22 15:44:56,693] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:44:57,289] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:S>E;71:D>E;72:V>E +[2026-08-22 15:45:03,089] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=222K, U=1.079e8) +[2026-08-22 15:45:03,629] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:S>K;8:G>K +[2026-08-22 15:45:22,757] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:45:22,763] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:V>D +[2026-08-22 15:45:23,192] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:T>Y;66:D>Y +[2026-08-22 15:46:34,412] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 308.59804487228394, 0.0) +[2026-08-22 15:46:36,138] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 282/400 (T=317K, U=1.078e8) +[2026-08-22 15:46:36,539] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:D>C;64:K>C +[2026-08-22 15:46:49,329] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.041e8) +[2026-08-22 15:46:55,870] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 263.2925052642822, 0.0) +[2026-08-22 15:47:01,506] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=255K, U=1.073e8) +[2026-08-22 15:47:01,518] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:R>H +[2026-08-22 15:47:01,969] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:47:02,015] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VSYVDVPSTVRGSPTDADSD... (n_res=80) +[2026-08-22 15:47:02,181] [INFO] [pseudo_labels.py:75] 伪标签回流: 48 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 384 条） +[2026-08-22 15:47:02,554] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=217K, U=1.066e8) +[2026-08-22 15:47:03,114] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3074 +[2026-08-22 15:47:03,122] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:47:03,149] [INFO] [train_post.py:1185] [ep 20] alpha=0.981 buffer=840 | wt=VVTSSTGVTKREADEREAPK | 10662s +[2026-08-22 15:47:03,165] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:V>Y +[2026-08-22 15:47:03,733] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:47:04,784] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=251K, U=1.044e8) +[2026-08-22 15:47:05,309] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:E>A +[2026-08-22 15:47:17,510] [INFO] [train_post.py:710] Survivor mutant: SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRWWR (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep014_1_20.npz +[2026-08-22 15:47:18,097] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:47:18,155] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSCCDVHPSTDGDAGAV... (n_res=80) +[2026-08-22 15:47:18,318] [INFO] [pseudo_labels.py:75] 伪标签回流: 49 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 392 条） +[2026-08-22 15:47:35,685] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.222e8) +[2026-08-22 15:47:35,695] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:R>D +[2026-08-22 15:47:42,921] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:47:51,214] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:47:51,221] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 50:K>D +[2026-08-22 15:47:51,221] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:E>D +[2026-08-22 15:47:51,221] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:G>F;75:S>Q +[2026-08-22 15:47:51,719] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:R>K +[2026-08-22 15:48:15,455] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:48:15,963] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:A>E +[2026-08-22 15:48:24,443] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=247K, U=1.001e8) +[2026-08-22 15:48:24,448] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['64:K>C'] +[2026-08-22 15:48:24,454] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:G>Q +[2026-08-22 15:48:24,454] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:G>Q +[2026-08-22 15:48:49,989] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:48:50,059] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=DGDTTRSDGKERGKTKRDGK | 477s +[2026-08-22 15:48:52,117] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:48:52,914] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:49:03,303] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:49:03,308] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:G>D +[2026-08-22 15:49:10,386] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:49:19,323] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=265K, U=1.002e8) +[2026-08-22 15:49:19,333] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 77:A>W +[2026-08-22 15:49:27,134] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:49:27,289] [INFO] [train_post.py:710] Survivor mutant: SYADAAAGASRPPGDTTGGGTPVKPPGAPEKMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTTESSTKGAKGATP (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep007_0_20.npz +[2026-08-22 15:49:27,749] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>D;70:S>D;74:G>K +[2026-08-22 15:49:29,553] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=217K, U=1.024e8) +[2026-08-22 15:49:29,568] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:V>D;34:A>D +[2026-08-22 15:49:29,569] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;32:E>D;33:V>D +[2026-08-22 15:49:30,049] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:D>Q +[2026-08-22 15:49:42,673] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_06/denovo25_s20.cif +[2026-08-22 15:49:42,685] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: VPDGKPKRDVPSGKSTKVKKSDPRAEATSK... n_res=80 +[2026-08-22 15:49:42,717] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 15:49:42,718] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 15:49:44,447] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=173K, U=1.221e8) +[2026-08-22 15:49:44,972] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:E>H +[2026-08-22 15:49:49,415] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_07/denovo106_s20.cif +[2026-08-22 15:49:49,432] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: RARAARKGPDSVRVDDASKSTKPRTEVPET... n_res=80 +[2026-08-22 15:49:49,464] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 15:49:49,464] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 15:50:30,462] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:50:36,346] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:50:36,352] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:G>D +[2026-08-22 15:50:36,352] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:G>D +[2026-08-22 15:50:49,939] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:50:49,944] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:E>A;78:E>A +[2026-08-22 15:50:49,944] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 77:A>W +[2026-08-22 15:50:50,344] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.0759 +[2026-08-22 15:50:50,344] [INFO] [train_post.py:1185] [ep 20] alpha=0.985 buffer=580 | wt=KPKGAKVDRATDATDSGRKS | 10869s +[2026-08-22 15:50:50,902] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:50:51,747] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.1033 +[2026-08-22 15:50:51,757] [INFO] [train_post.py:1185] [ep 20] alpha=0.982 buffer=780 | wt=AKDRDRSPRPTKPPDGDSAT | 10908s +[2026-08-22 15:50:52,788] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:50:57,802] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:51:09,155] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=188K, U=1.161e8) +[2026-08-22 15:51:09,160] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['74:G>K'] +[2026-08-22 15:51:09,602] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:51:09,700] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SYADAAAGASRPPGDTTGGG... (n_res=80) +[2026-08-22 15:51:09,888] [INFO] [pseudo_labels.py:75] 伪标签回流: 50 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 400 条） +[2026-08-22 15:51:22,508] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=218K, U=1.050e8) +[2026-08-22 15:51:22,890] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=176K, U=1.030e8) +[2026-08-22 15:52:00,642] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:52:01,143] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.8272838592529297, 260.0, 0.0) +[2026-08-22 15:52:18,973] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:52:18,977] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:E>A;78:E>A +[2026-08-22 15:52:19,443] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>W +[2026-08-22 15:52:34,644] [INFO] [train_post.py:841] Quick-check passed: U=-1367557.4 kcal/mol, initiating dual-path exploration +[2026-08-22 15:52:39,696] [INFO] [train_post.py:841] Quick-check passed: U=-1403011.7 kcal/mol, initiating dual-path exploration +[2026-08-22 15:53:27,435] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:53:27,442] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:G>D +[2026-08-22 15:53:27,894] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:D>I +[2026-08-22 15:53:32,040] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:54:04,579] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.067e8) +[2026-08-22 15:54:04,588] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['62:G>W'] +[2026-08-22 15:54:10,716] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:54:12,079] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 15:54:13,345] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 301.38976764678955, 0.0) +[2026-08-22 15:54:17,684] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:55:00,490] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:55:21,818] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=175K, U=1.182e8) +[2026-08-22 15:55:30,655] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:55:31,132] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:E>D +[2026-08-22 15:55:31,908] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:55:32,331] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:W>C +[2026-08-22 15:55:36,354] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:55:36,579] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:55:36,832] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:D>W +[2026-08-22 15:55:37,056] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:R>E +[2026-08-22 15:55:39,544] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.399 +[2026-08-22 15:55:53,327] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.367 +[2026-08-22 15:55:55,179] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-22 15:56:30,204] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:56:38,526] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:56:47,579] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:57:12,177] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:57:12,188] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:G>Q +[2026-08-22 15:57:12,188] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:D>Q +[2026-08-22 15:57:12,595] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:P>D +[2026-08-22 15:57:19,162] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=202K, U=1.038e8) +[2026-08-22 15:57:19,174] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['63:E>D'] +[2026-08-22 15:57:19,211] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;33:V>D +[2026-08-22 15:57:19,211] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:A>Q;75:S>Q +[2026-08-22 15:57:19,212] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:E>D;51:K>D +[2026-08-22 15:57:19,212] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;32:E>D;33:V>D +[2026-08-22 15:57:19,212] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:S>Q;76:S>Q +[2026-08-22 15:57:19,314] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=173K, U=1.056e8) +[2026-08-22 15:57:19,783] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3527 +[2026-08-22 15:57:19,784] [INFO] [train_post.py:1185] [ep 20] alpha=0.985 buffer=540 | wt=KRADEDDASAPVEDSEPEPK | 11264s +[2026-08-22 15:57:20,415] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 15:57:49,120] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=222K, U=1.022e8) +[2026-08-22 15:57:49,126] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['63:D>W'] +[2026-08-22 15:57:49,594] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:S>E +[2026-08-22 15:57:55,780] [INFO] [train_post.py:710] Survivor mutant: SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep015_0_20.npz +[2026-08-22 15:57:56,385] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:S>W;80:R>W +[2026-08-22 15:58:06,902] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:58:07,505] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:P>I;76:V>I +[2026-08-22 15:58:59,399] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.5217134952545166, 304.6429536342621, 0.0) +[2026-08-22 15:59:27,921] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.015e8) +[2026-08-22 15:59:28,385] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:D>A +[2026-08-22 15:59:30,449] [INFO] [train_post.py:710] Survivor mutant: AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVTRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo103_s20_ep022_0_20.npz +[2026-08-22 15:59:30,858] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:P>D +[2026-08-22 16:00:05,773] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=179K, U=1.060e8) +[2026-08-22 16:00:06,212] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:P>I;76:V>I;77:P>I +[2026-08-22 16:00:09,304] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 298.8282488435507, 0.0) +[2026-08-22 16:00:11,827] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 317.96442770957947, 0.0) +[2026-08-22 16:00:13,690] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:00:14,214] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:V>I +[2026-08-22 16:00:25,094] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 16:00:42,099] [INFO] [train_post.py:710] Survivor mutant: SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCWAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKWW (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep015_1_20.npz +[2026-08-22 16:00:42,756] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:C>G;40:W>C +[2026-08-22 16:01:04,513] [ERROR] [train_post.py:1031] [ep 7] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:01:24,171] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.053e8) +[2026-08-22 16:01:24,527] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:01:24,548] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDRDRSDRPTKPPDGDSAT... (n_res=80) +[2026-08-22 16:01:24,785] [INFO] [pseudo_labels.py:75] 伪标签回流: 53 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 424 条） +[2026-08-22 16:01:25,853] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_08/denovo13_s20.cif +[2026-08-22 16:01:25,899] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: ESTTKDSVGTEESATGGTDRRRASKARVVE... n_res=80 +[2026-08-22 16:01:25,916] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 16:01:25,916] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 16:01:28,685] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:01:28,715] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 64:T>E +[2026-08-22 16:01:28,716] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;33:V>D +[2026-08-22 16:01:28,716] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 50:K>D +[2026-08-22 16:01:29,205] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:T>K +[2026-08-22 16:01:30,773] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.276e8) +[2026-08-22 16:01:30,789] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:R>W +[2026-08-22 16:01:37,542] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 16:01:43,747] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:01:44,199] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:K>R;73:D>R +[2026-08-22 16:01:49,380] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:01:49,896] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:D>L;24:R>L +[2026-08-22 16:01:56,941] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=205K, U=1.029e8) +[2026-08-22 16:01:57,450] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:T>I;70:S>D +[2026-08-22 16:02:24,823] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=200K, U=1.003e8) +[2026-08-22 16:02:24,827] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['75:P>I', '76:V>I'] +[2026-08-22 16:02:24,862] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:V>I +[2026-08-22 16:02:34,133] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 16:02:41,726] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 314.68815433979034, 0.0) +[2026-08-22 16:02:57,648] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:02:57,652] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 77:A>W +[2026-08-22 16:02:58,104] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:S>E +[2026-08-22 16:03:00,179] [INFO] [train_post.py:710] Survivor mutant: SVDPSGCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep015_2_20.npz +[2026-08-22 16:03:00,877] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:W>C +[2026-08-22 16:03:11,637] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=206K, U=1.241e8) +[2026-08-22 16:03:12,157] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:E>Q +[2026-08-22 16:03:24,466] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=174K, U=1.069e8) +[2026-08-22 16:03:24,471] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['71:K>R', '73:D>R'] +[2026-08-22 16:03:24,921] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:P>R +[2026-08-22 16:03:35,783] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=205K, U=1.046e8) +[2026-08-22 16:03:35,787] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['70:S>D'] +[2026-08-22 16:03:36,276] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:M>S +[2026-08-22 16:03:56,185] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:03:56,189] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 74:D>I;76:V>I +[2026-08-22 16:03:56,189] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:R>D +[2026-08-22 16:04:00,057] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:04:00,475] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:A>S +[2026-08-22 16:04:04,451] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 16:04:10,933] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=205K, U=1.122e8) +[2026-08-22 16:04:11,517] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:A>D +[2026-08-22 16:04:29,621] [INFO] [train_post.py:841] Quick-check passed: U=-1342640.5 kcal/mol, initiating dual-path exploration +[2026-08-22 16:04:32,574] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.161e8) +[2026-08-22 16:04:32,583] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['48:S>E'] +[2026-08-22 16:04:44,034] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_00/denovo122_s20.cif +[2026-08-22 16:04:44,042] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: APVTAEDPRPDARDSGETPSPDPGKSESSE... n_res=80 +[2026-08-22 16:04:44,057] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 16:04:44,057] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 16:05:02,539] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=220K, U=1.042e8) +[2026-08-22 16:05:03,079] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:R>K +[2026-08-22 16:05:31,181] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:05:31,186] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:G>D +[2026-08-22 16:05:31,604] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:T>C +[2026-08-22 16:05:31,743] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: SVDPSCCDVHPSTDGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR +[2026-08-22 16:05:32,394] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:W>C +[2026-08-22 16:05:33,345] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=242K, U=1.087e8) +[2026-08-22 16:05:33,830] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:S>K +[2026-08-22 16:06:02,688] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=242K, U=1.015e8) +[2026-08-22 16:06:03,120] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:P>M +[2026-08-22 16:06:08,103] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 286/400 (T=253K, U=1.030e8) +[2026-08-22 16:06:08,126] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['29:P>R'] +[2026-08-22 16:06:08,148] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:D>R +[2026-08-22 16:06:14,662] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 16:06:15,412] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=219K, U=1.060e8) +[2026-08-22 16:06:15,924] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:K>M +[2026-08-22 16:06:29,794] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=206K, U=1.150e8) +[2026-08-22 16:06:29,822] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['23:R>K'] +[2026-08-22 16:07:22,651] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=178K, U=1.132e8) +[2026-08-22 16:07:23,234] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:V>D +[2026-08-22 16:07:34,856] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=219K, U=1.025e8) +[2026-08-22 16:07:37,792] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:07:38,287] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:D>L +[2026-08-22 16:07:45,552] [INFO] [train_post.py:841] Quick-check passed: U=-1321100.6 kcal/mol, initiating dual-path exploration +[2026-08-22 16:07:52,906] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 16:07:56,092] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=289K, U=1.077e8) +[2026-08-22 16:07:56,683] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:S>G;14:D>G +[2026-08-22 16:07:56,835] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.397 +[2026-08-22 16:08:08,357] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=206K, U=1.025e8) +[2026-08-22 16:08:08,769] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:D>M +[2026-08-22 16:08:49,384] [INFO] [train_post.py:710] Survivor mutant: VPDGKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVMKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo25_s20_ep000_0_20.npz +[2026-08-22 16:08:49,866] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>C +[2026-08-22 16:09:02,326] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:09:14,239] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=173K, U=1.084e8) +[2026-08-22 16:09:14,281] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['14:D>L'] +[2026-08-22 16:09:14,833] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:P>V +[2026-08-22 16:09:21,433] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.91436290740967, 0.0) +[2026-08-22 16:09:31,702] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.115e8) +[2026-08-22 16:09:38,965] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 16:09:57,678] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.078e8) +[2026-08-22 16:09:57,684] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['12:S>G', '14:D>G'] +[2026-08-22 16:09:57,693] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:V>W;23:A>C +[2026-08-22 16:09:58,148] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:09:58,183] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSCCDVHPSTDGDAGAV... (n_res=80) +[2026-08-22 16:09:58,340] [INFO] [pseudo_labels.py:75] 伪标签回流: 55 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 440 条） +[2026-08-22 16:10:05,482] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=213K, U=1.057e8) +[2026-08-22 16:10:05,891] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>F +[2026-08-22 16:10:16,481] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 269.0251032114029, 0.0) +[2026-08-22 16:10:40,528] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:10:40,532] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:E>D;33:V>D +[2026-08-22 16:10:41,007] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:E>K +[2026-08-22 16:10:41,586] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=200K, U=1.119e8) +[2026-08-22 16:10:42,085] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>N;4:G>C +[2026-08-22 16:10:53,317] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=172K, U=1.015e8) +[2026-08-22 16:10:54,336] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.353 +[2026-08-22 16:10:54,587] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.097e8) +[2026-08-22 16:10:59,830] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 16:11:05,456] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:11:05,468] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:G>D +[2026-08-22 16:11:05,468] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:G>D +[2026-08-22 16:11:05,468] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:R>D +[2026-08-22 16:11:11,324] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 16:11:29,665] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:11:30,147] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:K>S +[2026-08-22 16:12:23,390] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.200e8) +[2026-08-22 16:12:23,911] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:E>H;29:G>D +[2026-08-22 16:12:24,552] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:12:25,058] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:12:25,594] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=193K, U=1.167e8) +[2026-08-22 16:12:25,616] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['4:G>C'] +[2026-08-22 16:12:26,122] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>N;72:T>N;73:G>N +[2026-08-22 16:12:29,876] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:12:30,384] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:R>P +[2026-08-22 16:12:38,953] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:12:39,026] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=ESTTKDSVGTEESATGGTDR | 484s +[2026-08-22 16:12:40,353] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:12:41,218] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 100/400 (T=157K, U=1.027e8) +[2026-08-22 16:12:41,763] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:S>M +[2026-08-22 16:12:45,922] [INFO] [train_post.py:710] Survivor mutant: RARAARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDAAGPSRAREASDRAGRVRVTPPTS (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo106_s20_ep000_0_20.npz +[2026-08-22 16:12:46,326] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:A>F +[2026-08-22 16:12:57,357] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_08/denovo152_s20.cif +[2026-08-22 16:12:57,368] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SGDSKKSPGVPKVVPVDDTEVVEGETPGRS... n_res=80 +[2026-08-22 16:12:57,382] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 16:12:57,382] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 16:13:00,301] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.068e8) +[2026-08-22 16:13:00,739] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:D>Q +[2026-08-22 16:13:31,795] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_09/denovo111_s20.cif +[2026-08-22 16:13:31,807] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SVSVRKSPRASVESETRKKSPVAVGKVKVS... n_res=80 +[2026-08-22 16:13:31,837] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 16:13:31,837] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 16:14:01,027] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=203K, U=1.029e8) +[2026-08-22 16:14:01,499] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:R>T;59:K>T +[2026-08-22 16:14:23,164] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=194K, U=1.027e8) +[2026-08-22 16:14:23,172] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['55:R>P'] +[2026-08-22 16:14:24,119] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=191K, U=1.003e8) +[2026-08-22 16:14:24,140] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>C;5:K>C;23:P>C +[2026-08-22 16:14:24,627] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:S>L;38:K>M +[2026-08-22 16:14:29,440] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 16:14:38,945] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.176e8) +[2026-08-22 16:14:39,687] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=186K, U=1.094e8) +[2026-08-22 16:14:40,176] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:K>I;68:T>K +[2026-08-22 16:14:56,649] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=231K, U=1.026e8) +[2026-08-22 16:14:57,053] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:S>Q +[2026-08-22 16:15:13,588] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:15:13,652] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=APVTAEDPRPDARDSGETPS | 444s +[2026-08-22 16:15:14,582] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:15:49,196] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:15:49,728] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:P>L +[2026-08-22 16:16:06,727] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.155e8) +[2026-08-22 16:16:07,246] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:D>T +[2026-08-22 16:16:07,831] [INFO] [train_post.py:841] Quick-check passed: U=-1363264.1 kcal/mol, initiating dual-path exploration +[2026-08-22 16:16:10,587] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.021e8) +[2026-08-22 16:16:32,956] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=211K, U=1.074e8) +[2026-08-22 16:16:33,394] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:D>M +[2026-08-22 16:16:37,266] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=228K, U=1.024e8) +[2026-08-22 16:16:37,683] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:16:37,691] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VPDGKPKRDVPSGKSTKVKK... (n_res=80) +[2026-08-22 16:16:37,995] [INFO] [pseudo_labels.py:75] 伪标签回流: 56 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 448 条） +[2026-08-22 16:16:38,001] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=VPDGKPKRDVPSGKSTKVKK | 1433s +[2026-08-22 16:16:43,486] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:16:45,426] [INFO] [train_post.py:841] Quick-check passed: U=-1396979.0 kcal/mol, initiating dual-path exploration +[2026-08-22 16:16:46,974] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:16:47,367] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 16:16:52,211] [INFO] [train_post.py:710] Survivor mutant: SYADAAAGASRPPGDTTGGGTPVKPPGAPEIMSVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep009_0_20.npz +[2026-08-22 16:16:52,669] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:16:52,733] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SYADAAAGASRPPGDTTGGG... (n_res=80) +[2026-08-22 16:16:52,974] [INFO] [pseudo_labels.py:75] 伪标签回流: 57 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 456 条） +[2026-08-22 16:16:55,015] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:17:43,923] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.242e8) +[2026-08-22 16:17:43,939] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>R +[2026-08-22 16:17:44,475] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>R +[2026-08-22 16:18:04,200] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:18:04,868] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:S>W;80:R>W +[2026-08-22 16:18:29,292] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=215K, U=1.015e8) +[2026-08-22 16:18:29,296] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['10:D>M'] +[2026-08-22 16:18:29,320] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 10:D>M +[2026-08-22 16:18:29,681] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:18:29,701] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RARAARKGPDSVRVDDASKS... (n_res=80) +[2026-08-22 16:18:30,006] [INFO] [pseudo_labels.py:75] 伪标签回流: 57 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 456 条） +[2026-08-22 16:18:30,010] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=RARAARKGPDSVRVDDASKS | 1552s +[2026-08-22 16:18:31,788] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:18:54,655] [INFO] [train_post.py:710] Survivor mutant: KPAEDSGRTSTGRTAEEDVSGTRPEDTRGDVEVARKEADDEPDTGAKKDKKRVPKSPKKPKRETPGGVPPERSTSSEADS (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo108_s20_ep020_0_20.npz +[2026-08-22 16:18:55,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:R>D +[2026-08-22 16:19:28,821] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.390 +[2026-08-22 16:19:52,429] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.159e8) +[2026-08-22 16:20:02,431] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_04/denovo12_s20.cif +[2026-08-22 16:20:02,439] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: VVETTASVDRREVRRPETDAKDPDKESERR... n_res=80 +[2026-08-22 16:20:02,455] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 16:20:02,455] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 16:20:09,113] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.426 +[2026-08-22 16:20:23,597] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.121e8) +[2026-08-22 16:20:24,334] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:K>H +[2026-08-22 16:20:54,218] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.144e8) +[2026-08-22 16:20:54,691] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:20:54,712] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KPAEDSGRTSTGRTAEEDVS... (n_res=80) +[2026-08-22 16:20:55,260] [INFO] [pseudo_labels.py:75] 伪标签回流: 58 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 464 条） +[2026-08-22 16:20:55,738] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.4304 +[2026-08-22 16:20:55,739] [INFO] [train_post.py:1185] [ep 20] alpha=0.985 buffer=540 | wt=KPAEDSGRTSTGRTAEEDVS | 12722s +[2026-08-22 16:20:56,469] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:21:05,546] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 16:21:17,741] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 295.26396507024765, 0.0) +[2026-08-22 16:21:27,719] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:22:00,998] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.019e8) +[2026-08-22 16:22:01,701] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:C>G +[2026-08-22 16:22:19,638] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:22:20,047] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>Q;69:V>Q +[2026-08-22 16:22:52,399] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:22:53,938] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:22:54,450] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:P>L +[2026-08-22 16:23:00,599] [INFO] [train_post.py:841] Quick-check passed: U=-1341491.1 kcal/mol, initiating dual-path exploration +[2026-08-22 16:24:11,524] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=241K, U=1.231e8) +[2026-08-22 16:24:11,537] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['69:V>Q'] +[2026-08-22 16:24:11,978] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:G>L;29:T>L;30:A>L +[2026-08-22 16:24:12,910] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=268K, U=1.018e8) +[2026-08-22 16:24:12,928] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:D>E;22:V>C;23:A>C +[2026-08-22 16:24:12,928] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:F>C +[2026-08-22 16:24:27,217] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:24:40,689] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=206K, U=1.093e8) +[2026-08-22 16:24:41,310] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:E>D;28:T>D +[2026-08-22 16:24:58,545] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 284.249787569046, 0.0) +[2026-08-22 16:25:32,862] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 16:25:41,497] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 320.46357148885727, 0.0) +[2026-08-22 16:25:55,618] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:26:03,658] [ERROR] [train_post.py:1031] [ep 7] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:26:11,759] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.352 +[2026-08-22 16:26:13,516] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=272K, U=1.022e8) +[2026-08-22 16:26:13,555] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['28:G>L'] +[2026-08-22 16:26:13,998] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:K>L +[2026-08-22 16:26:17,708] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:26:18,223] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:M>I +[2026-08-22 16:26:22,836] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=195K, U=1.080e8) +[2026-08-22 16:26:22,854] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>C +[2026-08-22 16:26:23,397] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:A>R +[2026-08-22 16:26:48,796] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:26:49,229] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:C>G;7:C>G +[2026-08-22 16:26:58,289] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:26:58,689] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:A>S +[2026-08-22 16:27:31,950] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 302.68362663686275, 0.0) +[2026-08-22 16:27:38,301] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.044e8) +[2026-08-22 16:27:38,322] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['49:K>L'] +[2026-08-22 16:27:38,763] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:D>W +[2026-08-22 16:27:58,933] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 16:28:33,554] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=197K, U=1.169e8) +[2026-08-22 16:28:34,083] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>N;80:A>H +[2026-08-22 16:28:38,036] [INFO] [train_post.py:710] Survivor mutant: SYADAAAGASRPPGDTTGGGTPVKPPGAPEIISVTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep010_0_20.npz +[2026-08-22 16:28:38,521] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:V>S +[2026-08-22 16:28:57,848] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:28:58,512] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:E>N;22:V>N +[2026-08-22 16:29:06,459] [ERROR] [train_post.py:1031] [ep 8] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:29:07,202] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=206K, U=1.046e8) +[2026-08-22 16:29:07,635] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:V>D +[2026-08-22 16:29:08,125] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=297K, U=1.013e8) +[2026-08-22 16:29:08,143] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['6:C>G'] +[2026-08-22 16:29:08,757] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:K>W;79:S>W +[2026-08-22 16:29:17,030] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:29:17,508] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:R>D;29:G>D +[2026-08-22 16:29:22,719] [INFO] [train_post.py:710] Survivor mutant: RARAARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo106_s20_ep001_0_20.npz +[2026-08-22 16:29:23,036] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=SVSVRKSPRASVESETRKKS | 752s +[2026-08-22 16:29:23,156] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:P>M +[2026-08-22 16:29:24,688] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:30:29,766] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=208K, U=1.026e8) +[2026-08-22 16:30:29,771] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['71:A>N'] +[2026-08-22 16:30:30,300] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:G>I +[2026-08-22 16:30:42,433] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=195K, U=1.043e8) +[2026-08-22 16:30:43,169] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:S>H +[2026-08-22 16:30:50,456] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.018e8) +[2026-08-22 16:30:51,673] [INFO] [train_post.py:710] Survivor mutant: SYADAAAGASRPPGDTTGGGTPVKPPGAPEIMSSTPKYMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep010_1_20.npz +[2026-08-22 16:30:52,155] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:M>I;67:T>I +[2026-08-22 16:30:54,224] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.025e8) +[2026-08-22 16:30:54,233] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['29:G>D'] +[2026-08-22 16:30:54,306] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D;32:E>D;33:V>D +[2026-08-22 16:30:54,817] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:R>D +[2026-08-22 16:31:22,685] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.119e8) +[2026-08-22 16:31:22,690] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['79:S>W'] +[2026-08-22 16:31:23,208] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:A>W +[2026-08-22 16:31:40,714] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=228K, U=1.033e8) +[2026-08-22 16:31:40,718] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['9:P>M'] +[2026-08-22 16:31:40,731] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 10:D>M +[2026-08-22 16:31:40,731] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>M +[2026-08-22 16:31:41,143] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:S>Q +[2026-08-22 16:31:57,489] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=190K, U=1.015e8) +[2026-08-22 16:31:58,058] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:G>R +[2026-08-22 16:32:20,962] [ERROR] [train_post.py:1031] [ep 9] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:32:42,095] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=209K, U=1.003e8) +[2026-08-22 16:32:42,667] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:G>H;10:V>H +[2026-08-22 16:32:58,401] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.035e8) +[2026-08-22 16:32:58,405] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['28:R>D'] +[2026-08-22 16:32:58,415] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:A>K +[2026-08-22 16:32:58,416] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:R>K +[2026-08-22 16:33:06,798] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 321.0710802078247, 0.0) +[2026-08-22 16:33:13,260] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=216K, U=1.045e8) +[2026-08-22 16:33:13,275] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['80:S>Q'] +[2026-08-22 16:33:13,284] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>M +[2026-08-22 16:33:13,285] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 10:D>M +[2026-08-22 16:33:13,660] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:33:13,677] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RARAARKGPDSVRVDDASKS... (n_res=80) +[2026-08-22 16:33:13,807] [INFO] [pseudo_labels.py:75] 伪标签回流: 61 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 488 条） +[2026-08-22 16:33:15,711] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 272/400 (T=268K, U=1.006e8) +[2026-08-22 16:33:16,207] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:D>S +[2026-08-22 16:33:19,942] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-22 16:33:49,820] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.082e8) +[2026-08-22 16:33:50,436] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:A>W +[2026-08-22 16:34:08,290] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=227K, U=1.027e8) +[2026-08-22 16:34:25,722] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:34:25,734] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 29:G>D +[2026-08-22 16:34:26,249] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:E>K +[2026-08-22 16:34:26,399] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:34:26,808] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:D>W +[2026-08-22 16:34:38,686] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=202K, U=1.172e8) +[2026-08-22 16:34:39,121] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:R>L;53:S>H +[2026-08-22 16:34:58,021] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.638639032840729, 277.6856148838997, 0.0) +[2026-08-22 16:35:17,428] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=218K, U=1.081e8) +[2026-08-22 16:35:17,938] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:A>K;6:A>K;7:A>K +[2026-08-22 16:35:20,224] [ERROR] [train_post.py:1031] [ep 10] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:35:20,323] [INFO] [train_post.py:1185] [ep 10] alpha=0.994 buffer=220 | wt=APVTAEDPRPDARDSGETPS | 1651s +[2026-08-22 16:35:20,931] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:36:05,093] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.024e8) +[2026-08-22 16:36:05,096] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['72:D>W'] +[2026-08-22 16:36:05,500] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:Q>L +[2026-08-22 16:36:17,450] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=285K, U=1.111e8) +[2026-08-22 16:36:17,454] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['53:A>W'] +[2026-08-22 16:36:18,052] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:D>C;22:V>C +[2026-08-22 16:36:19,367] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:36:19,892] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:V>L +[2026-08-22 16:36:22,017] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.076e8) +[2026-08-22 16:36:35,287] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=206K, U=1.236e8) +[2026-08-22 16:36:35,844] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>L;4:S>L;5:K>L +[2026-08-22 16:37:03,244] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=204K, U=1.035e8) +[2026-08-22 16:37:03,682] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:37:03,745] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SYADAAAGASRPPGDTTGGG... (n_res=80) +[2026-08-22 16:37:03,895] [INFO] [pseudo_labels.py:75] 伪标签回流: 61 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 488 条） +[2026-08-22 16:37:04,334] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2878 +[2026-08-22 16:37:04,335] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=420 | wt=SYADAAAGASRPPGDTTGGG | 13015s +[2026-08-22 16:37:05,195] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:37:45,661] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.062e8) +[2026-08-22 16:37:46,093] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:K>Q +[2026-08-22 16:37:48,578] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.054e8) +[2026-08-22 16:37:48,624] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:A>C +[2026-08-22 16:38:30,721] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=193K, U=1.004e8) +[2026-08-22 16:38:31,251] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:S>L +[2026-08-22 16:38:32,737] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=217K, U=1.000e8) +[2026-08-22 16:38:33,428] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:D>N +[2026-08-22 16:39:09,577] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 317.873366355896, 0.0) +[2026-08-22 16:39:13,156] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 16:39:15,362] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=209K, U=1.023e8) +[2026-08-22 16:39:15,773] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>Y +[2026-08-22 16:39:49,643] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.669352024793625, 280.45461508631706, 0.0) +[2026-08-22 16:39:55,451] [ERROR] [train_post.py:1031] [ep 11] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:40:16,976] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.036408305168152, 313.63905614614487, 0.0) +[2026-08-22 16:40:19,267] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=194K, U=1.035e8) +[2026-08-22 16:40:19,764] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:D>I +[2026-08-22 16:40:26,718] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:40:27,337] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:K>W;79:S>W +[2026-08-22 16:40:30,260] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:40:30,758] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:D>E +[2026-08-22 16:40:50,018] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=225K, U=1.019e8) +[2026-08-22 16:40:50,600] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:S>I;39:A>I;40:P>I +[2026-08-22 16:41:11,618] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.028e8) +[2026-08-22 16:41:22,360] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:41:22,882] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:P>L +[2026-08-22 16:41:30,537] [ERROR] [train_post.py:1031] [ep 12] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:41:35,221] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:41:35,226] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>M +[2026-08-22 16:41:35,226] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 10:D>M +[2026-08-22 16:41:35,226] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>M +[2026-08-22 16:41:35,226] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 10:D>M +[2026-08-22 16:41:35,625] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:T>Q +[2026-08-22 16:41:39,532] [ERROR] [train_post.py:1031] [ep 13] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:41:53,620] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=189K, U=1.128e8) +[2026-08-22 16:41:54,144] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:V>L +[2026-08-22 16:42:09,564] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=217K, U=1.168e8) +[2026-08-22 16:42:09,985] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:S>W +[2026-08-22 16:42:10,596] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=208K, U=1.001e8) +[2026-08-22 16:42:11,110] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:T>K;35:R>K +[2026-08-22 16:42:41,031] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=198K, U=1.090e8) +[2026-08-22 16:42:41,097] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=SGDSKKSPGVPKVVPVDDTE | 1588s +[2026-08-22 16:42:42,149] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:42:51,247] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 316.1403297930956, 0.0) +[2026-08-22 16:43:08,154] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=200K, U=1.099e8) +[2026-08-22 16:43:08,160] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['23:P>L'] +[2026-08-22 16:43:08,689] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:E>D;28:T>D +[2026-08-22 16:43:14,571] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=203K, U=1.066e8) +[2026-08-22 16:43:14,579] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:S>Q +[2026-08-22 16:43:54,013] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.137e8) +[2026-08-22 16:43:54,022] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:A>K +[2026-08-22 16:43:54,538] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:E>K +[2026-08-22 16:44:12,992] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=190K, U=1.157e8) +[2026-08-22 16:44:12,997] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['60:V>L'] +[2026-08-22 16:44:13,535] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>L +[2026-08-22 16:44:18,248] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:44:18,841] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:V>N +[2026-08-22 16:44:44,703] [ERROR] [train_post.py:1031] [ep 14] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:44:51,765] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 294/400 (T=314K, U=1.046e8) +[2026-08-22 16:44:51,771] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['79:S>W'] +[2026-08-22 16:44:52,442] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:V>E;18:G>E;19:A>E +[2026-08-22 16:44:53,981] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=192K, U=1.002e8) +[2026-08-22 16:44:53,992] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['26:E>D', '28:T>D'] +[2026-08-22 16:44:54,063] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>C +[2026-08-22 16:44:54,764] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:V>M +[2026-08-22 16:44:57,045] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.483299016952515, 260.0, 0.0) +[2026-08-22 16:45:28,859] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=198K, U=1.066e8) +[2026-08-22 16:45:28,866] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:E>K'] +[2026-08-22 16:45:53,157] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=184K, U=1.013e8) +[2026-08-22 16:45:53,725] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:D>L +[2026-08-22 16:46:10,979] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:46:11,480] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:V>S +[2026-08-22 16:46:28,719] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=240K, U=1.105e8) +[2026-08-22 16:46:28,724] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['22:V>N'] +[2026-08-22 16:46:29,396] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:P>H;9:G>H;10:V>H +[2026-08-22 16:46:59,483] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=207K, U=1.168e8) +[2026-08-22 16:46:59,495] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>C +[2026-08-22 16:46:59,495] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:P>L +[2026-08-22 16:47:10,914] [INFO] [train_post.py:710] Survivor mutant: SEDPSCCDVHPSTDGDAEEVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep018_0_20.npz +[2026-08-22 16:47:11,499] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>C +[2026-08-22 16:47:29,810] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 302.72686809301376, 0.0) +[2026-08-22 16:48:01,517] [ERROR] [train_post.py:1031] [ep 15] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:48:18,929] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.64820671081543, 0.0) +[2026-08-22 16:48:22,058] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=206K, U=1.134e8) +[2026-08-22 16:48:22,091] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['10:V>H', '9:G>H'] +[2026-08-22 16:48:22,102] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:S>H;9:G>H +[2026-08-22 16:48:22,103] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:P>H;9:G>H +[2026-08-22 16:48:22,693] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:G>N +[2026-08-22 16:48:33,413] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 275/400 (T=247K, U=1.056e8) +[2026-08-22 16:48:33,854] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:Y>K +[2026-08-22 16:48:41,781] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 287/400 (T=271K, U=1.020e8) +[2026-08-22 16:48:42,302] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:D>L +[2026-08-22 16:48:47,526] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:48:47,529] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>M +[2026-08-22 16:48:47,530] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 10:D>M +[2026-08-22 16:48:47,530] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 29:E>M;80:S>Q +[2026-08-22 16:48:47,530] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:S>Q +[2026-08-22 16:48:47,530] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 10:D>M +[2026-08-22 16:48:47,971] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:A>F +[2026-08-22 16:49:35,683] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:49:36,228] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:R>T;15:A>K +[2026-08-22 16:49:37,605] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 259/400 (T=289K, U=1.017e8) +[2026-08-22 16:49:38,213] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:T>G;14:D>G +[2026-08-22 16:50:08,901] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=199K, U=1.126e8) +[2026-08-22 16:50:08,912] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:S>H;8:P>H;9:G>H +[2026-08-22 16:50:09,479] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:D>N +[2026-08-22 16:50:11,660] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-22 16:50:37,826] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=217K, U=1.092e8) +[2026-08-22 16:50:53,372] [INFO] [train_post.py:710] Survivor mutant: SYADAAAGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep011_0_20.npz +[2026-08-22 16:50:53,603] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=220K, U=1.049e8) +[2026-08-22 16:50:53,623] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['33:D>L'] +[2026-08-22 16:50:53,849] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:T>S +[2026-08-22 16:50:54,159] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:S>L +[2026-08-22 16:51:04,481] [ERROR] [train_post.py:1031] [ep 16] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:51:16,333] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=209K, U=1.042e8) +[2026-08-22 16:51:16,337] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['13:R>T'] +[2026-08-22 16:51:16,869] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:A>T +[2026-08-22 16:51:24,606] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:51:25,044] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>Q +[2026-08-22 16:51:53,417] [INFO] [train_post.py:710] Survivor mutant: SVDPSCCDVHPSGGGDAGAVDVASPTKKGSKCPDGCCCCCAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep018_1_20.npz +[2026-08-22 16:51:53,894] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:51:53,941] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SEDPSCCDVHPSTDGDAEEV... (n_res=80) +[2026-08-22 16:51:54,134] [INFO] [pseudo_labels.py:75] 伪标签回流: 64 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 512 条） +[2026-08-22 16:52:14,509] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=229K, U=1.076e8) +[2026-08-22 16:52:47,569] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=214K, U=1.037e8) +[2026-08-22 16:52:47,581] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:E>K +[2026-08-22 16:52:47,985] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:P>K +[2026-08-22 16:52:56,708] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=213K, U=1.208e8) +[2026-08-22 16:52:56,713] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['31:S>L'] +[2026-08-22 16:52:56,744] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=VVETTASVDRREVRRPETDA | 1792s +[2026-08-22 16:52:57,563] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:53:12,856] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.131e8) +[2026-08-22 16:53:13,272] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>D +[2026-08-22 16:53:13,476] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.015e8) +[2026-08-22 16:53:13,967] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:A>S +[2026-08-22 16:54:03,414] [ERROR] [train_post.py:1031] [ep 17] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:54:23,489] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 126/400 (T=197K, U=1.074e8) +[2026-08-22 16:54:57,268] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.077e8) +[2026-08-22 16:54:57,705] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:54:57,765] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SYADAAAGASRPPGDTTGGG... (n_res=80) +[2026-08-22 16:54:57,883] [INFO] [pseudo_labels.py:75] 伪标签回流: 64 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 512 条） +[2026-08-22 16:55:32,214] [INFO] [train_post.py:710] Survivor mutant: AKDRDRSDRPTKPPDGDSATTAPGGRSGTAASSSVYVDRGVSVPTKATKRADESVGTRGSSPEKKREVVQKDVPDGSRGS (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo103_s20_ep029_0_20.npz +[2026-08-22 16:55:32,699] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:P>Y +[2026-08-22 16:56:20,127] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.636863827705383, 330.0, 0.0) +[2026-08-22 16:56:43,552] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.5662495493888855, 314.15518360584974, 0.0) +[2026-08-22 16:57:04,190] [ERROR] [train_post.py:1031] [ep 18] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 16:57:22,676] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 16:57:27,392] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.012e8) +[2026-08-22 16:57:27,868] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:V>Q +[2026-08-22 16:57:40,315] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:57:40,744] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:P>M +[2026-08-22 16:58:13,737] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:58:14,389] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:E>I +[2026-08-22 16:58:41,280] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:58:41,798] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:D>K +[2026-08-22 16:58:44,328] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 16:58:46,461] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.2009952068328857, 260.0, 0.0) +[2026-08-22 16:58:57,619] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.229e8) +[2026-08-22 16:58:57,624] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 72:D>W +[2026-08-22 16:58:57,967] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:58:57,993] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDRDRSDRPTKPPDGDSAT... (n_res=80) +[2026-08-22 16:58:58,446] [INFO] [pseudo_labels.py:75] 伪标签回流: 65 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 520 条） +[2026-08-22 16:58:59,061] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 16:59:33,242] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_01/denovo107_s20.cif +[2026-08-22 16:59:33,250] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: RKSGDRVEPPEPPESARPESGEKRSRVVKE... n_res=80 +[2026-08-22 16:59:33,265] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 16:59:33,266] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 16:59:37,050] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.024e8) +[2026-08-22 16:59:39,541] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:D>M +[2026-08-22 16:59:43,886] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=195K, U=1.011e8) +[2026-08-22 16:59:43,921] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:G>H;10:V>H +[2026-08-22 16:59:44,553] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:S>H +[2026-08-22 16:59:58,680] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:59:59,077] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>C +[2026-08-22 17:00:00,597] [ERROR] [train_post.py:1031] [ep 19] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:00:06,156] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:00:06,161] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 17:00:06,161] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:S>L +[2026-08-22 17:00:06,651] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:D>I +[2026-08-22 17:00:36,051] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=230K, U=1.004e8) +[2026-08-22 17:00:36,348] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:R>K +[2026-08-22 17:01:35,893] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 17:01:38,356] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.123e8) +[2026-08-22 17:01:40,672] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:A>F +[2026-08-22 17:01:41,749] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=212K, U=1.160e8) +[2026-08-22 17:01:41,759] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['7:S>H'] +[2026-08-22 17:01:42,352] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:P>H +[2026-08-22 17:01:54,827] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=193K, U=1.037e8) +[2026-08-22 17:01:54,832] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['49:D>I'] +[2026-08-22 17:01:54,842] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 17:01:54,842] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:S>L +[2026-08-22 17:01:55,373] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:A>H +[2026-08-22 17:01:58,979] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=251K, U=1.001e8) +[2026-08-22 17:01:59,545] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>G +[2026-08-22 17:02:24,402] [INFO] [train_post.py:841] Quick-check passed: U=-1398044.0 kcal/mol, initiating dual-path exploration +[2026-08-22 17:02:49,358] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:02:49,833] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:T>I +[2026-08-22 17:03:10,998] [ERROR] [train_post.py:1031] [ep 20] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:03:11,462] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2260 +[2026-08-22 17:03:11,463] [INFO] [train_post.py:1185] [ep 20] alpha=0.987 buffer=420 | wt=APVTAEDPRPDARDSGETPS | 3322s +[2026-08-22 17:03:12,252] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:03:28,810] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:03:34,885] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=440 | wt=SVSVRKSPRASVESETRKKS | 2804s +[2026-08-22 17:03:35,650] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:03:43,561] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=202K, U=1.159e8) +[2026-08-22 17:03:43,566] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['8:P>H'] +[2026-08-22 17:03:44,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:T>I +[2026-08-22 17:03:44,887] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=242K, U=1.045e8) +[2026-08-22 17:03:44,912] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:T>G;14:D>G +[2026-08-22 17:03:48,141] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=187K, U=1.015e8) +[2026-08-22 17:03:48,157] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:D>L +[2026-08-22 17:03:48,699] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:A>L +[2026-08-22 17:03:52,921] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:04:25,685] [INFO] [train_post.py:710] Survivor mutant: RARFARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo106_s20_ep004_0_20.npz +[2026-08-22 17:04:26,138] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:D>M +[2026-08-22 17:04:33,083] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.127e8) +[2026-08-22 17:04:33,563] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:D>S +[2026-08-22 17:04:47,444] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:04:48,142] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:D>E +[2026-08-22 17:05:12,695] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:05:13,315] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>E +[2026-08-22 17:05:21,714] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=167K, U=1.015e8) +[2026-08-22 17:05:27,842] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.266 +[2026-08-22 17:05:36,114] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=210K, U=1.017e8) +[2026-08-22 17:05:36,792] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:P>H +[2026-08-22 17:06:10,110] [ERROR] [train_post.py:1031] [ep 21] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:06:17,314] [ERROR] [train_post.py:1031] [ep 22] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:06:24,814] [ERROR] [train_post.py:1031] [ep 23] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:06:28,227] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.078e8) +[2026-08-22 17:06:28,247] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['40:D>E'] +[2026-08-22 17:06:28,314] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:A>K +[2026-08-22 17:06:28,314] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:E>K +[2026-08-22 17:06:31,682] [ERROR] [train_post.py:1031] [ep 24] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:06:35,896] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=224K, U=1.145e8) +[2026-08-22 17:06:35,909] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['10:D>M'] +[2026-08-22 17:06:36,330] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:K>H;8:G>H;30:T>F +[2026-08-22 17:06:37,258] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 328.42266750335693, 0.0) +[2026-08-22 17:06:38,339] [ERROR] [train_post.py:1031] [ep 25] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:06:45,551] [ERROR] [train_post.py:1031] [ep 26] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:06:52,103] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.009e8) +[2026-08-22 17:06:52,600] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:A>K;7:A>K +[2026-08-22 17:06:53,102] [ERROR] [train_post.py:1031] [ep 27] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:07:00,166] [ERROR] [train_post.py:1031] [ep 28] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:07:07,069] [ERROR] [train_post.py:1031] [ep 29] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:07:07,758] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:07:18,922] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_00/denovo14_s20.cif +[2026-08-22 17:07:18,930] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: TRTAAAKPKVSDTATTPRKARSRDGTAETT... n_res=80 +[2026-08-22 17:07:18,948] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 17:07:18,949] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 17:07:31,110] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.037e8) +[2026-08-22 17:07:31,123] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:T>G;14:D>G +[2026-08-22 17:07:31,123] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:S>W;80:R>W +[2026-08-22 17:07:31,761] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>C +[2026-08-22 17:07:35,917] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=216K, U=1.100e8) +[2026-08-22 17:07:36,632] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:E>R;62:K>R;63:E>R +[2026-08-22 17:07:54,974] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:07:56,061] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:P>W +[2026-08-22 17:08:11,622] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 17:08:20,657] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=203K, U=1.052e8) +[2026-08-22 17:08:22,582] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:A>F +[2026-08-22 17:08:51,648] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.451905131340027, 283.889024078846, 0.0) +[2026-08-22 17:09:08,912] [INFO] [train_post.py:710] Survivor mutant: SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDVKTKESSTKGAKGATP (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep012_0_20.npz +[2026-08-22 17:09:09,383] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:T>I +[2026-08-22 17:09:33,073] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:09:33,114] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 17:09:33,114] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:S>L +[2026-08-22 17:09:33,114] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:D>I +[2026-08-22 17:09:33,114] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 17:09:33,644] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:E>L +[2026-08-22 17:09:35,175] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=217K, U=1.157e8) +[2026-08-22 17:10:05,250] [INFO] [train_post.py:710] Survivor mutant: SEDPSCCDVHPSTDGDAEEVDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep020_0_20.npz +[2026-08-22 17:10:05,602] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:10:05,642] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SEDPSCCDVHPSTDGDAEEV... (n_res=80) +[2026-08-22 17:10:05,814] [INFO] [pseudo_labels.py:75] 伪标签回流: 68 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 544 条） +[2026-08-22 17:10:05,818] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3719 +[2026-08-22 17:10:05,819] [INFO] [train_post.py:1185] [ep 20] alpha=0.983 buffer=720 | wt=SEDPSCCDVHPSTDGDAEEV | 15683s +[2026-08-22 17:10:06,518] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=238K, U=1.188e8) +[2026-08-22 17:10:06,546] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:10:06,655] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:D>E +[2026-08-22 17:10:06,669] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D +[2026-08-22 17:10:13,096] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:10:13,620] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:K>M +[2026-08-22 17:10:17,707] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.214e8) +[2026-08-22 17:10:18,198] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:10:18,222] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RARFARKGPDSVRVDDASKS... (n_res=80) +[2026-08-22 17:10:18,494] [INFO] [pseudo_labels.py:75] 伪标签回流: 68 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 544 条） +[2026-08-22 17:10:36,501] [INFO] [train_post.py:841] Quick-check passed: U=-1396769.5 kcal/mol, initiating dual-path exploration +[2026-08-22 17:11:01,869] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=200K, U=1.076e8) +[2026-08-22 17:11:01,882] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['67:T>I'] +[2026-08-22 17:11:02,354] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>S +[2026-08-22 17:11:04,919] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.499945104122162, 312.05803733319044, 0.0) +[2026-08-22 17:11:29,726] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.102e8) +[2026-08-22 17:11:30,262] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:E>L +[2026-08-22 17:12:26,349] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=206K, U=1.044e8) +[2026-08-22 17:12:26,867] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:E>D;28:T>D +[2026-08-22 17:12:31,072] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:12:31,813] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:R>N +[2026-08-22 17:13:03,715] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:13:12,477] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=223K, U=1.026e8) +[2026-08-22 17:13:12,937] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:13:13,005] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SYADKAKGASRPPGDTTGGG... (n_res=80) +[2026-08-22 17:13:13,162] [INFO] [pseudo_labels.py:75] 伪标签回流: 68 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 544 条） +[2026-08-22 17:13:29,616] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.003e8) +[2026-08-22 17:13:29,622] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['68:E>L'] +[2026-08-22 17:13:30,155] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:E>T +[2026-08-22 17:13:50,799] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.807510614395142, 321.4068111181259, 0.0) +[2026-08-22 17:14:07,556] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=187K, U=1.145e8) +[2026-08-22 17:14:08,086] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:P>L +[2026-08-22 17:14:09,090] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.304 +[2026-08-22 17:14:21,341] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:14:21,826] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:S>W +[2026-08-22 17:14:29,893] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=213K, U=1.081e8) +[2026-08-22 17:14:30,325] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:V>N +[2026-08-22 17:15:07,506] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:15:07,960] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:R>C;50:P>C +[2026-08-22 17:15:21,607] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.128e8) +[2026-08-22 17:15:21,628] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 17:15:55,243] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=196K, U=1.029e8) +[2026-08-22 17:15:55,768] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:G>R +[2026-08-22 17:16:09,119] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=215K, U=1.013e8) +[2026-08-22 17:16:09,153] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:P>H;9:G>H;10:V>H +[2026-08-22 17:16:09,154] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:S>H +[2026-08-22 17:16:09,154] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:G>H +[2026-08-22 17:16:09,551] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:D>N +[2026-08-22 17:16:27,726] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.115e8) +[2026-08-22 17:16:27,861] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:V>D +[2026-08-22 17:16:30,792] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:A>Q +[2026-08-22 17:16:55,613] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=238K, U=1.038e8) +[2026-08-22 17:16:56,062] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:S>A +[2026-08-22 17:17:15,260] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 17:17:53,262] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=218K, U=1.036e8) +[2026-08-22 17:17:56,277] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:S>L +[2026-08-22 17:17:56,628] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=201K, U=1.017e8) +[2026-08-22 17:17:57,176] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>C +[2026-08-22 17:18:15,764] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 17:18:17,920] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=222K, U=1.337e8) +[2026-08-22 17:18:18,754] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.723299652338028, 260.0, 0.0) +[2026-08-22 17:18:29,279] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:18:29,780] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:A>K +[2026-08-22 17:18:45,544] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.5025315284729, 324.1480965614319, 0.0) +[2026-08-22 17:18:46,035] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:18:46,113] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=TRTAAAKPKVSDTATTPRKA | 486s +[2026-08-22 17:18:47,939] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:18:49,963] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=224K, U=1.081e8) +[2026-08-22 17:18:50,412] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:E>S +[2026-08-22 17:19:33,260] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:19:33,854] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:V>H +[2026-08-22 17:19:35,012] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=211K, U=1.092e8) +[2026-08-22 17:19:35,022] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:S>L'] +[2026-08-22 17:19:39,381] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:20:05,193] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:20:05,644] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:S>P +[2026-08-22 17:20:09,329] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.016e8) +[2026-08-22 17:20:09,336] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['6:A>K'] +[2026-08-22 17:20:09,370] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:A>K +[2026-08-22 17:20:09,882] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:D>S +[2026-08-22 17:20:14,510] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=222K, U=1.001e8) +[2026-08-22 17:20:15,028] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:A>D +[2026-08-22 17:20:23,368] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:20:49,852] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=250K, U=1.164e8) +[2026-08-22 17:20:50,364] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:A>H;58:R>H;59:D>H +[2026-08-22 17:20:52,550] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.936746835708618, 329.7059403061867, 0.0) +[2026-08-22 17:21:16,670] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:21:51,919] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.043e8) +[2026-08-22 17:21:56,240] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=293K, U=1.023e8) +[2026-08-22 17:21:56,656] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:A>W;78:K>W +[2026-08-22 17:21:56,709] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:21:57,007] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=183K, U=1.014e8) +[2026-08-22 17:21:57,496] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:K>M +[2026-08-22 17:22:06,118] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.171e8) +[2026-08-22 17:22:06,124] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['64:D>S'] +[2026-08-22 17:22:06,606] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:S>K +[2026-08-22 17:22:06,605] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:22:06,611] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:G>H +[2026-08-22 17:22:07,004] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:V>N;22:V>H +[2026-08-22 17:22:13,113] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=238K, U=1.073e8) +[2026-08-22 17:22:13,147] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>M +[2026-08-22 17:22:13,647] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:A>F +[2026-08-22 17:22:35,144] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:22:35,148] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:R>K +[2026-08-22 17:22:35,644] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:D>R +[2026-08-22 17:22:44,677] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=237K, U=1.116e8) +[2026-08-22 17:22:45,137] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:S>A;77:K>A;78:D>A +[2026-08-22 17:23:25,847] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:23:42,791] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.028e8) +[2026-08-22 17:23:42,795] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['78:K>W'] +[2026-08-22 17:23:42,809] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 14:D>G +[2026-08-22 17:23:42,810] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:A>C +[2026-08-22 17:23:43,421] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.124e8) +[2026-08-22 17:23:43,429] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['21:V>N'] +[2026-08-22 17:23:43,879] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:D>H;51:R>H +[2026-08-22 17:23:50,821] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:23:53,832] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=204K, U=1.131e8) +[2026-08-22 17:24:03,304] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=204K, U=1.055e8) +[2026-08-22 17:24:03,309] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['1:S>K'] +[2026-08-22 17:24:03,785] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:A>H +[2026-08-22 17:24:04,970] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=210K, U=1.186e8) +[2026-08-22 17:24:04,979] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['39:K>M'] +[2026-08-22 17:24:05,024] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=380 | wt=VPDGKPKRDVPSGKSTKVKK | 5480s +[2026-08-22 17:24:05,750] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:24:29,644] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=220K, U=1.115e8) +[2026-08-22 17:24:29,648] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['76:S>A'] +[2026-08-22 17:24:30,088] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:D>H +[2026-08-22 17:24:30,384] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=248K, U=1.074e8) +[2026-08-22 17:24:30,393] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['5:A>F'] +[2026-08-22 17:24:30,927] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:T>M +[2026-08-22 17:24:31,874] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.217e8) +[2026-08-22 17:24:35,386] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:D>K +[2026-08-22 17:24:53,217] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:25:09,353] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:25:09,816] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:V>G;70:A>G +[2026-08-22 17:25:40,122] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=206K, U=1.045e8) +[2026-08-22 17:25:40,555] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:R>N +[2026-08-22 17:25:48,242] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=203K, U=1.125e8) +[2026-08-22 17:26:03,402] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=201K, U=1.015e8) +[2026-08-22 17:26:03,900] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:S>K +[2026-08-22 17:26:23,243] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:26:24,432] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=222K, U=1.070e8) +[2026-08-22 17:26:26,279] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:26:33,075] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=245K, U=1.072e8) +[2026-08-22 17:26:33,085] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:S>A +[2026-08-22 17:26:33,085] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 74:G>A;76:S>A +[2026-08-22 17:26:33,104] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=RKSGDRVEPPEPPESARPES | 1444s +[2026-08-22 17:26:34,831] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:26:59,274] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=262K, U=1.026e8) +[2026-08-22 17:27:27,434] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=205K, U=1.097e8) +[2026-08-22 17:27:27,868] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:T>I +[2026-08-22 17:27:34,528] [INFO] [train_post.py:710] Survivor mutant: SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRCFRKSR (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep022_0_20.npz +[2026-08-22 17:27:35,110] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:A>F +[2026-08-22 17:27:47,137] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.180e8) +[2026-08-22 17:27:47,143] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['60:V>L'] +[2026-08-22 17:27:47,174] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 17:27:53,392] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:27:55,114] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.50565192103386, 329.25840640068054, 0.0) +[2026-08-22 17:28:09,221] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=212K, U=1.016e8) +[2026-08-22 17:28:31,451] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.393644958734512, 330.0, 0.0) +[2026-08-22 17:28:42,213] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_02/denovo10_s20.cif +[2026-08-22 17:28:42,225] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SPSSTPPRTAKAKAKGRSSAARVGEDEEGV... n_res=80 +[2026-08-22 17:28:42,331] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 17:28:42,331] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 17:29:12,573] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:29:13,073] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>C +[2026-08-22 17:29:19,918] [ERROR] [train_post.py:1031] [ep 7] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:29:23,127] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.024e8) +[2026-08-22 17:29:23,141] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:G>H;11:P>H;30:S>H +[2026-08-22 17:29:28,680] [ERROR] [train_post.py:1031] [ep 8] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:29:45,152] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.016e8) +[2026-08-22 17:29:45,852] [INFO] [train_post.py:710] Survivor mutant: SEDPSCCDVHPSTDGDAEEVDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPFAEGEVPDAGGDEVKGSARESRCFRKSR (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep022_1_20.npz +[2026-08-22 17:29:46,383] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:29:46,436] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SEDPSCCDVHPSTDGDAEEG... (n_res=80) +[2026-08-22 17:29:46,850] [INFO] [pseudo_labels.py:75] 伪标签回流: 70 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 560 条） +[2026-08-22 17:29:52,769] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:29:53,271] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:P>F +[2026-08-22 17:30:03,095] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 297.81611120700836, 0.0) +[2026-08-22 17:30:52,042] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.4912647008896, 0.0) +[2026-08-22 17:31:00,288] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.205e8) +[2026-08-22 17:31:00,728] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>A;76:S>A +[2026-08-22 17:31:27,343] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:31:27,831] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:V>M +[2026-08-22 17:31:36,363] [INFO] [train_post.py:841] Quick-check passed: U=-1382712.0 kcal/mol, initiating dual-path exploration +[2026-08-22 17:31:59,414] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=217K, U=1.055e8) +[2026-08-22 17:32:00,237] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.007e8) +[2026-08-22 17:32:00,727] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:D>S +[2026-08-22 17:32:12,537] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 17:32:18,112] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:32:18,119] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:P>H +[2026-08-22 17:32:18,625] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:V>H +[2026-08-22 17:32:40,718] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=220K, U=1.039e8) +[2026-08-22 17:32:41,211] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:D>H +[2026-08-22 17:33:28,113] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:33:28,118] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:A>K +[2026-08-22 17:33:28,118] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:A>K +[2026-08-22 17:33:28,580] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:V>M;66:K>M;67:T>M +[2026-08-22 17:33:49,121] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=223K, U=1.003e8) +[2026-08-22 17:33:49,125] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['37:V>M'] +[2026-08-22 17:33:49,163] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>D;27:A>D;28:T>D +[2026-08-22 17:33:49,163] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:P>L +[2026-08-22 17:33:49,664] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:S>C +[2026-08-22 17:34:02,528] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=217K, U=1.146e8) +[2026-08-22 17:34:02,769] [ERROR] [train_post.py:1031] [ep 9] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:34:03,118] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:G>N +[2026-08-22 17:34:03,527] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=187K, U=1.031e8) +[2026-08-22 17:34:12,678] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 17:34:15,952] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.038e8) +[2026-08-22 17:34:16,468] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.060e8) +[2026-08-22 17:34:16,669] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>S +[2026-08-22 17:34:16,953] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:G>C +[2026-08-22 17:34:51,149] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.325 +[2026-08-22 17:34:51,674] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.0430 +[2026-08-22 17:34:51,701] [INFO] [train_post.py:1185] [ep 20] alpha=0.981 buffer=840 | wt=SVSVRKSPRASVESETRKKS | 4681s +[2026-08-22 17:34:52,262] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:35:27,189] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=199K, U=1.119e8) +[2026-08-22 17:35:27,223] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:P>L +[2026-08-22 17:35:27,223] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:P>L +[2026-08-22 17:35:33,545] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:35:33,559] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 17:35:33,559] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:S>L +[2026-08-22 17:35:33,560] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:D>I +[2026-08-22 17:35:33,560] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 17:35:33,560] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 17:35:34,025] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:A>L +[2026-08-22 17:35:38,921] [ERROR] [train_post.py:1031] [ep 10] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:35:39,030] [INFO] [train_post.py:1185] [ep 10] alpha=0.994 buffer=220 | wt=TRTAAAKPKVSDTATTPRKA | 1499s +[2026-08-22 17:35:39,689] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:35:47,495] [INFO] [train_post.py:710] Survivor mutant: SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVTPKKMPASMMMPGREASTPTRPGPDSSSSDMMMKESSTKGAKGATP (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep014_0_20.npz +[2026-08-22 17:35:47,955] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:35:48,034] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SYADKAKGASRPPGDTTGGG... (n_res=80) +[2026-08-22 17:35:48,321] [INFO] [pseudo_labels.py:75] 伪标签回流: 71 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 568 条） +[2026-08-22 17:35:57,298] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=217K, U=1.026e8) +[2026-08-22 17:35:57,303] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['9:G>N'] +[2026-08-22 17:35:57,841] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:G>N +[2026-08-22 17:36:08,225] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.103e8) +[2026-08-22 17:36:08,695] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:S>A;77:K>A +[2026-08-22 17:36:27,043] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.063e8) +[2026-08-22 17:36:36,504] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:37:17,578] [ERROR] [train_post.py:1031] [ep 11] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:37:41,679] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=214K, U=1.117e8) +[2026-08-22 17:37:42,252] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:P>Y;9:G>Y;10:V>R +[2026-08-22 17:37:44,842] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=208K, U=1.076e8) +[2026-08-22 17:37:44,870] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['76:S>A'] +[2026-08-22 17:37:45,347] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:A>C +[2026-08-22 17:37:55,855] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:37:55,860] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 53:A>W;54:A>W;80:R>W +[2026-08-22 17:37:55,861] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:T>G +[2026-08-22 17:37:55,861] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 53:A>W +[2026-08-22 17:37:55,861] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 53:A>W;54:A>W;78:K>W +[2026-08-22 17:37:55,861] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 53:A>W;55:E>W +[2026-08-22 17:37:55,861] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 53:A>W +[2026-08-22 17:38:02,373] [INFO] [train_post.py:710] Survivor mutant: VVETTASVDRREVRRPETDAKDPDKESERRSLDRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo12_s20_ep005_0_20.npz +[2026-08-22 17:38:02,387] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:E>L +[2026-08-22 17:38:02,387] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:S>L +[2026-08-22 17:38:02,844] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:38:02,861] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVETTASVDRREVRRPETDA... (n_res=80) +[2026-08-22 17:38:03,951] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:38:04,741] [INFO] [pseudo_labels.py:75] 伪标签回流: 72 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 576 条） +[2026-08-22 17:38:15,134] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_00/denovo150_s20.cif +[2026-08-22 17:38:15,151] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GEVSPRTPKDDKASPDTVDPPVPKDPVTVV... n_res=80 +[2026-08-22 17:38:15,166] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 17:38:15,166] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 17:39:16,132] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=215K, U=1.020e8) +[2026-08-22 17:39:16,621] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:V>C +[2026-08-22 17:39:22,222] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:39:22,880] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:C>W +[2026-08-22 17:39:29,597] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.149e8) +[2026-08-22 17:39:30,093] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:G>I +[2026-08-22 17:40:10,119] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_02/denovo137_s20.cif +[2026-08-22 17:40:10,155] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: VVRDKEPVKRASSDSESGPVDKSVTGEPPR... n_res=80 +[2026-08-22 17:40:10,251] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 17:40:10,251] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 17:41:08,524] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=220K, U=1.155e8) +[2026-08-22 17:41:11,340] [INFO] [train_post.py:841] Quick-check passed: U=-1355150.3 kcal/mol, initiating dual-path exploration +[2026-08-22 17:41:18,757] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=239K, U=1.065e8) +[2026-08-22 17:41:40,612] [INFO] [train_post.py:710] Survivor mutant: SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCWCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRCFRKSR (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep024_0_20.npz +[2026-08-22 17:41:40,618] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:T>G +[2026-08-22 17:41:40,619] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 53:A>W;54:A>W;80:R>W +[2026-08-22 17:41:41,221] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:C>W;40:C>W +[2026-08-22 17:42:05,112] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 325.7585520744324, 0.0) +[2026-08-22 17:42:25,892] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 17:42:35,821] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.5891135334968567, 322.6841402351856, 0.0) +[2026-08-22 17:43:07,995] [INFO] [train_post.py:841] Quick-check passed: U=-1395015.0 kcal/mol, initiating dual-path exploration +[2026-08-22 17:43:27,715] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:43:28,230] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>S +[2026-08-22 17:43:38,768] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:43:38,777] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:A>K +[2026-08-22 17:43:39,268] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:M>L +[2026-08-22 17:43:56,865] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:43:57,334] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:R>N +[2026-08-22 17:44:04,249] [INFO] [train_post.py:710] Survivor mutant: SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCCWWCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRCFRKSR (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep024_1_20.npz +[2026-08-22 17:44:04,252] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:T>G;53:A>W +[2026-08-22 17:44:04,252] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 53:A>W +[2026-08-22 17:44:04,606] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:44:04,663] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SEDPSCCDVHPSTDGDAEEG... (n_res=80) +[2026-08-22 17:44:04,799] [INFO] [pseudo_labels.py:75] 伪标签回流: 74 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 592 条） +[2026-08-22 17:44:25,793] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.331 +[2026-08-22 17:45:27,454] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=228K, U=1.004e8) +[2026-08-22 17:45:27,908] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:A>P +[2026-08-22 17:45:32,301] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.013e8) +[2026-08-22 17:45:32,807] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:T>S +[2026-08-22 17:45:50,216] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=230K, U=1.053e8) +[2026-08-22 17:45:50,232] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:P>H;9:G>H;10:V>H +[2026-08-22 17:45:50,232] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:V>N +[2026-08-22 17:45:50,232] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:V>N +[2026-08-22 17:45:50,739] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:D>Y +[2026-08-22 17:46:19,249] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.331 +[2026-08-22 17:46:44,601] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.048684895038605, 261.8253405094147, 0.0) +[2026-08-22 17:47:50,608] [INFO] [train_post.py:710] Survivor mutant: SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPKKMPASMMMPGREASTPTRPGPDSSSSDMMMKESSTKGAKGATP (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep015_0_20.npz +[2026-08-22 17:47:51,067] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>M +[2026-08-22 17:47:51,709] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=230K, U=1.076e8) +[2026-08-22 17:47:51,720] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:S>L +[2026-08-22 17:47:52,189] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:E>I;21:V>I +[2026-08-22 17:48:05,883] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:48:05,898] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 17:48:06,392] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:D>I +[2026-08-22 17:48:52,484] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 281/400 (T=312K, U=1.120e8) +[2026-08-22 17:48:53,002] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:P>M +[2026-08-22 17:48:54,883] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 17:48:54,950] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=GEVSPRTPKDDKASPDTVDP | 460s +[2026-08-22 17:48:56,082] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:49:19,518] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_00/denovo155_s20.cif +[2026-08-22 17:49:19,526] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: AKDEPDAVVETPGSPERGPSTVRTGKGRRG... n_res=80 +[2026-08-22 17:49:19,542] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 17:49:19,542] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 17:49:38,572] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=194K, U=1.056e8) +[2026-08-22 17:49:39,034] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:49:39,106] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SYADKAKGASRPPGDTTGGG... (n_res=80) +[2026-08-22 17:49:39,262] [INFO] [pseudo_labels.py:75] 伪标签回流: 75 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 600 条） +[2026-08-22 17:49:40,027] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=186K, U=1.044e8) +[2026-08-22 17:49:40,064] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['49:D>I'] +[2026-08-22 17:49:40,636] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:S>L +[2026-08-22 17:50:05,115] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=253K, U=1.098e8) +[2026-08-22 17:50:05,125] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['20:E>I'] +[2026-08-22 17:50:56,056] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:50:58,028] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=232K, U=1.001e8) +[2026-08-22 17:50:58,556] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:D>S +[2026-08-22 17:51:03,423] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:51:29,809] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.134821653366089, 328.6104226410389, 0.0) +[2026-08-22 17:52:14,872] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=242K, U=1.087e8) +[2026-08-22 17:52:14,880] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['31:S>L'] +[2026-08-22 17:52:14,883] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:52:14,899] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:C>W;40:C>W;78:K>W +[2026-08-22 17:52:14,899] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 74:R>C;76:F>C +[2026-08-22 17:52:15,318] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:C>F +[2026-08-22 17:52:15,396] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:R>G +[2026-08-22 17:52:21,271] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:52:21,780] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:E>S +[2026-08-22 17:52:23,855] [INFO] [train_post.py:841] Quick-check passed: U=-1341576.7 kcal/mol, initiating dual-path exploration +[2026-08-22 17:52:55,476] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:52:56,015] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:G>R +[2026-08-22 17:53:01,676] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=246K, U=1.014e8) +[2026-08-22 17:53:57,568] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.009e8) +[2026-08-22 17:53:57,573] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['75:C>F'] +[2026-08-22 17:53:57,584] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:A>C +[2026-08-22 17:53:57,585] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 78:K>W +[2026-08-22 17:54:04,461] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 263.18158119916916, 0.0) +[2026-08-22 17:54:05,552] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:54:28,065] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 326.51165533065796, 0.0) +[2026-08-22 17:54:30,716] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=196K, U=1.112e8) +[2026-08-22 17:54:30,745] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:S>L +[2026-08-22 17:54:31,224] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:D>R +[2026-08-22 17:54:34,863] [INFO] [train_post.py:710] Survivor mutant: RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep005_0_20.npz +[2026-08-22 17:54:35,309] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>C +[2026-08-22 17:54:52,434] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.029e8) +[2026-08-22 17:54:52,930] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:R>Y +[2026-08-22 17:55:25,620] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:55:26,137] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:V>C +[2026-08-22 17:55:26,436] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:55:26,444] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:C>W;40:C>W;78:K>W +[2026-08-22 17:55:26,445] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 53:A>W +[2026-08-22 17:55:26,445] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:D>W;53:A>W;54:A>W +[2026-08-22 17:55:32,472] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 326.5134286880493, 0.0) +[2026-08-22 17:55:36,684] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.299 +[2026-08-22 17:55:47,415] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:55:47,875] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:A>F;29:E>M;30:T>M +[2026-08-22 17:56:14,324] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 264.68107414245605, 0.0) +[2026-08-22 17:56:19,005] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=186K, U=1.059e8) +[2026-08-22 17:56:19,548] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:E>I +[2026-08-22 17:56:32,044] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.167e8) +[2026-08-22 17:56:32,474] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:S>A;78:D>A +[2026-08-22 17:56:51,499] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:56:52,174] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:W>C +[2026-08-22 17:56:56,389] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=244K, U=1.026e8) +[2026-08-22 17:56:56,905] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:V>H +[2026-08-22 17:57:26,664] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:57:27,120] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:V>S +[2026-08-22 17:57:27,260] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:57:39,121] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=221K, U=1.055e8) +[2026-08-22 17:57:43,546] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:D>N +[2026-08-22 17:57:48,356] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=226K, U=1.033e8) +[2026-08-22 17:57:49,509] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 122/400 (T=166K, U=1.053e8) +[2026-08-22 17:58:25,287] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_09/denovo114_s20.cif +[2026-08-22 17:58:25,298] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DRVREPSKSKRGVSRARKRVERPDSGTEDP... n_res=80 +[2026-08-22 17:58:25,329] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 17:58:25,329] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 17:58:30,589] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.149e8) +[2026-08-22 17:58:31,023] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:D>H +[2026-08-22 17:58:45,755] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=220K, U=1.081e8) +[2026-08-22 17:58:46,264] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:V>N +[2026-08-22 17:59:15,415] [INFO] [train_post.py:710] Survivor mutant: SEDPSCCDVHPSTDGDAEEGDVASPTKKGSKCPDGCCCCCCGTSDKGARSSPAAEGEVPDAGGDEVKGSGRESRCFRKSR (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo133_s20_ep027_0_20.npz +[2026-08-22 17:59:16,005] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:S>G +[2026-08-22 17:59:21,754] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=400 | wt=RARFARKGPDSVRVDDASKS | 7604s +[2026-08-22 17:59:22,980] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 17:59:42,344] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=230K, U=1.099e8) +[2026-08-22 17:59:42,351] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['34:V>S'] +[2026-08-22 17:59:42,821] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:K>M +[2026-08-22 18:00:08,734] [INFO] [train_post.py:710] Survivor mutant: VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR (steps=20, Q=0.66, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep000_0_20.npz +[2026-08-22 18:00:09,385] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:D>N +[2026-08-22 18:00:30,220] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=213K, U=1.032e8) +[2026-08-22 18:00:30,716] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:E>R +[2026-08-22 18:00:38,090] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.191e8) +[2026-08-22 18:00:38,559] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:P>A +[2026-08-22 18:01:20,725] [INFO] [train_post.py:841] Quick-check passed: U=-1349578.6 kcal/mol, initiating dual-path exploration +[2026-08-22 18:01:42,350] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=179K, U=1.117e8) +[2026-08-22 18:01:42,359] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:A>K +[2026-08-22 18:01:51,472] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 280/400 (T=312K, U=1.019e8) +[2026-08-22 18:01:51,493] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:A>C;24:S>C +[2026-08-22 18:01:52,073] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:01:52,139] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SEDPSCCDVHPSTDGDAEEG... (n_res=80) +[2026-08-22 18:01:52,370] [INFO] [pseudo_labels.py:75] 伪标签回流: 78 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 624 条） +[2026-08-22 18:02:15,909] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=205K, U=1.039e8) +[2026-08-22 18:02:16,777] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:A>C +[2026-08-22 18:02:25,141] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=225K, U=1.059e8) +[2026-08-22 18:02:25,644] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:S>L +[2026-08-22 18:02:41,764] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.173e8) +[2026-08-22 18:02:42,202] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:S>A +[2026-08-22 18:03:04,458] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:03:18,583] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 319.18546003103256, 0.0) +[2026-08-22 18:03:40,919] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.948862910270691, 272.1403045654297, 0.0) +[2026-08-22 18:04:17,251] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:04:17,734] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:K>M +[2026-08-22 18:04:31,233] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.402 +[2026-08-22 18:04:31,999] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=192K, U=1.006e8) +[2026-08-22 18:04:34,099] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.017e8) +[2026-08-22 18:04:34,118] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['76:S>A'] +[2026-08-22 18:04:34,614] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:A>H +[2026-08-22 18:04:37,184] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:S>C +[2026-08-22 18:04:49,614] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:04:50,090] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:T>P;23:R>P +[2026-08-22 18:05:00,458] [INFO] [train_post.py:710] Survivor mutant: SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo152_s20_ep007_0_20.npz +[2026-08-22 18:05:00,929] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:D>R +[2026-08-22 18:05:02,988] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:05:03,025] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 18:05:03,025] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:D>I +[2026-08-22 18:05:03,025] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:S>L +[2026-08-22 18:05:03,552] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:E>L +[2026-08-22 18:06:34,702] [INFO] [train_post.py:710] Survivor mutant: SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPKKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep017_0_20.npz +[2026-08-22 18:06:35,180] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:06:35,252] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SYADKAKGASRPPGDTTGGG... (n_res=80) +[2026-08-22 18:06:35,402] [INFO] [pseudo_labels.py:75] 伪标签回流: 80 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 640 条） +[2026-08-22 18:06:35,891] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=213K, U=1.021e8) +[2026-08-22 18:06:36,386] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:A>H +[2026-08-22 18:06:43,279] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=200K, U=1.042e8) +[2026-08-22 18:06:43,367] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=264K, U=1.011e8) +[2026-08-22 18:06:43,809] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:V>I +[2026-08-22 18:06:43,837] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>A +[2026-08-22 18:06:51,108] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.062e8) +[2026-08-22 18:06:51,542] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:06:51,557] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SGDLKKSPGVPKVVPVDDTE... (n_res=80) +[2026-08-22 18:06:53,484] [INFO] [pseudo_labels.py:75] 伪标签回流: 80 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 640 条） +[2026-08-22 18:07:00,674] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3764 +[2026-08-22 18:07:00,680] [INFO] [train_post.py:1185] [ep 20] alpha=0.982 buffer=780 | wt=VPDGKPKRDVPSGKSTKVKK | 8056s +[2026-08-22 18:07:01,384] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:07:22,237] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=228K, U=1.109e8) +[2026-08-22 18:07:22,305] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 18:07:22,305] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 18:07:22,818] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:D>L +[2026-08-22 18:08:23,589] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:08:30,617] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=226K, U=1.027e8) +[2026-08-22 18:08:31,082] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:G>Q;52:P>Q +[2026-08-22 18:08:34,302] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=237K, U=1.289e8) +[2026-08-22 18:08:34,719] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:08:34,736] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RKSGDRVEPPEPPESARPES... (n_res=80) +[2026-08-22 18:08:35,236] [INFO] [pseudo_labels.py:75] 伪标签回流: 80 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 640 条） +[2026-08-22 18:08:40,289] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:08:43,000] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:08:43,095] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=DRVREPSKSKRGVSRARKRV | 437s +[2026-08-22 18:08:45,304] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:08:55,012] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=209K, U=1.065e8) +[2026-08-22 18:08:59,354] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:E>T +[2026-08-22 18:09:02,854] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:09:28,166] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=216K, U=1.011e8) +[2026-08-22 18:09:57,516] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:09:58,006] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:D>S +[2026-08-22 18:09:59,507] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:09:59,544] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:F>C;77:R>C +[2026-08-22 18:09:59,949] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:C>G +[2026-08-22 18:10:19,798] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:10:24,909] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=228K, U=1.009e8) +[2026-08-22 18:10:25,420] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:V>H +[2026-08-22 18:10:28,409] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:10:35,813] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:11:04,273] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=202K, U=1.025e8) +[2026-08-22 18:11:04,702] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:11:04,719] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVRDKEPVKRASSDSESGPV... (n_res=80) +[2026-08-22 18:11:06,782] [INFO] [pseudo_labels.py:75] 伪标签回流: 80 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 640 条） +[2026-08-22 18:11:06,948] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=VVRDKEPVKRASSDSESGPV | 1672s +[2026-08-22 18:11:11,789] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:11:51,259] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_06/denovo30_s20.cif +[2026-08-22 18:11:51,271] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: PTEDVESTRVRASKSRERPEPGATRTEKVG... n_res=80 +[2026-08-22 18:11:51,309] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 18:11:51,309] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 18:11:57,581] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=236K, U=1.105e8) +[2026-08-22 18:11:57,612] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['56:D>S'] +[2026-08-22 18:11:58,076] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:K>H +[2026-08-22 18:12:58,402] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=251K, U=1.018e8) +[2026-08-22 18:12:58,414] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:V>C;23:A>C;24:S>G +[2026-08-22 18:12:58,875] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:C>W +[2026-08-22 18:13:08,416] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:13:24,585] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:13:25,419] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKHERRDPKDTAATGPT (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_0_20.npz +[2026-08-22 18:13:25,958] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:G>Q;19:P>Q +[2026-08-22 18:13:54,147] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=420 | wt=VVETTASVDRREVRRPETDA | 6649s +[2026-08-22 18:13:56,312] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:14:00,399] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.016e8) +[2026-08-22 18:14:28,303] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:14:28,763] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:K>S +[2026-08-22 18:14:41,714] [INFO] [train_post.py:841] Quick-check passed: U=-1361323.2 kcal/mol, initiating dual-path exploration +[2026-08-22 18:15:22,291] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=229K, U=1.096e8) +[2026-08-22 18:15:22,308] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['18:G>Q'] +[2026-08-22 18:15:22,848] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>D +[2026-08-22 18:15:24,283] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.799877405166626, 324.30977869033813, 0.0) +[2026-08-22 18:15:25,917] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.045584201812744, 267.6753512918949, 0.0) +[2026-08-22 18:15:27,643] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:16:05,743] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 326/400 (T=330K, U=1.016e8) +[2026-08-22 18:16:13,851] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:16:22,953] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:16:29,671] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:16:36,560] [ERROR] [train_post.py:1031] [ep 7] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:16:42,989] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:16:43,468] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>E +[2026-08-22 18:16:45,632] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:16:46,149] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:D>Q +[2026-08-22 18:16:48,118] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:16:48,634] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:G>R +[2026-08-22 18:16:56,387] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=220K, U=1.047e8) +[2026-08-22 18:16:56,391] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['37:K>S'] +[2026-08-22 18:16:56,844] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:P>K +[2026-08-22 18:17:24,631] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=236K, U=1.205e8) +[2026-08-22 18:17:25,144] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:A>H;66:V>H;67:E>H +[2026-08-22 18:17:34,628] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:17:35,267] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:A>G +[2026-08-22 18:17:46,596] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.363 +[2026-08-22 18:18:34,450] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=183K, U=1.004e8) +[2026-08-22 18:18:34,939] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:I>M +[2026-08-22 18:18:42,313] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 268.4340083003044, 0.0) +[2026-08-22 18:18:58,175] [INFO] [train_post.py:710] Survivor mutant: RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep006_0_20.npz +[2026-08-22 18:18:58,638] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>C;50:P>C +[2026-08-22 18:19:08,759] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.179e8) +[2026-08-22 18:19:08,770] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:T>G;14:D>G +[2026-08-22 18:19:08,770] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:A>C +[2026-08-22 18:19:09,808] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:19:11,867] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=219K, U=1.015e8) +[2026-08-22 18:19:11,882] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['59:A>H'] +[2026-08-22 18:19:12,387] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:A>E +[2026-08-22 18:19:12,473] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=184K, U=1.121e8) +[2026-08-22 18:19:12,497] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['67:G>R'] +[2026-08-22 18:19:13,035] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:A>I +[2026-08-22 18:19:32,967] [ERROR] [train_post.py:1031] [ep 8] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:20:04,009] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:20:04,531] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:V>C +[2026-08-22 18:20:21,815] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 381/400 (T=324K, U=1.053e8) +[2026-08-22 18:20:21,825] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:D>S +[2026-08-22 18:20:23,641] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_05/denovo146_s20.cif +[2026-08-22 18:20:23,664] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: KVDKDPKRSGKAAKRKPDKPRGGSTAPEVG... n_res=80 +[2026-08-22 18:20:23,711] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 18:20:23,711] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 18:20:41,722] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=223K, U=1.271e8) +[2026-08-22 18:20:41,729] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['49:T>C'] +[2026-08-22 18:20:41,739] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:S>A +[2026-08-22 18:20:42,163] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:R>H +[2026-08-22 18:21:01,774] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=215K, U=1.195e8) +[2026-08-22 18:21:02,222] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:21:02,241] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDAVVETPGSPERGPS... (n_res=80) +[2026-08-22 18:21:04,013] [INFO] [pseudo_labels.py:75] 伪标签回流: 82 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 656 条） +[2026-08-22 18:21:04,017] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=AKDEPDAVVETPGSPERGPS | 1716s +[2026-08-22 18:21:04,833] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:21:17,140] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 315/400 (T=260K, U=1.143e8) +[2026-08-22 18:21:24,028] [ERROR] [train_post.py:1031] [ep 12] Failed to build parent structure, skipping sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 209/400 (T=212K, U=1.033e8) +[2026-08-22 18:21:25,015] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:21:42,593] [INFO] [train_post.py:710] Survivor mutant: SGDLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo152_s20_ep008_0_20.npz +[2026-08-22 18:21:43,108] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:E>L +[2026-08-22 18:21:52,223] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:21:57,050] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=193K, U=1.007e8) +[2026-08-22 18:21:57,127] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['67:V>C'] +[2026-08-22 18:22:00,642] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:D>E +[2026-08-22 18:22:19,169] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.012e8) +[2026-08-22 18:22:19,637] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:S>H +[2026-08-22 18:22:31,881] [ERROR] [train_post.py:1031] [ep 9] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:22:39,567] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:22:40,013] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:M>V +[2026-08-22 18:23:15,262] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:23:15,768] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:F>H +[2026-08-22 18:23:19,608] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=182K, U=1.012e8) +[2026-08-22 18:23:20,161] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:A>I +[2026-08-22 18:23:27,201] [INFO] [train_post.py:841] Quick-check passed: U=-1367806.6 kcal/mol, initiating dual-path exploration +[2026-08-22 18:24:24,319] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.066e8) +[2026-08-22 18:24:24,743] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:D>A +[2026-08-22 18:24:26,697] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.051e8) +[2026-08-22 18:24:27,190] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:S>M +[2026-08-22 18:24:50,375] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=227K, U=1.185e8) +[2026-08-22 18:24:51,310] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:E>W +[2026-08-22 18:24:58,245] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 308.9128629565239, 0.0) +[2026-08-22 18:25:22,210] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 322.0804415345192, 0.0) +[2026-08-22 18:25:56,208] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 265/400 (T=304K, U=1.028e8) +[2026-08-22 18:25:56,752] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:D>S +[2026-08-22 18:25:58,798] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 260/400 (T=246K, U=1.034e8) +[2026-08-22 18:25:59,267] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:25:59,280] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SGDLKKSPGVPKVVPVDDTE... (n_res=80) +[2026-08-22 18:25:59,405] [INFO] [pseudo_labels.py:75] 伪标签回流: 83 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 664 条） +[2026-08-22 18:26:13,370] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.097e8) +[2026-08-22 18:26:13,375] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['78:D>A'] +[2026-08-22 18:26:13,832] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:K>Q +[2026-08-22 18:26:17,091] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=206K, U=1.077e8) +[2026-08-22 18:26:17,116] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['63:S>M'] +[2026-08-22 18:26:17,160] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:A>K;7:K>S +[2026-08-22 18:26:17,160] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:S>K +[2026-08-22 18:26:17,479] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:26:18,014] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:R>P;20:E>P +[2026-08-22 18:26:26,283] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:26:43,780] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:26:44,273] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:E>H +[2026-08-22 18:26:46,182] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.372 +[2026-08-22 18:26:46,911] [ERROR] [train_post.py:1031] [ep 10] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:26:47,014] [INFO] [train_post.py:1185] [ep 10] alpha=0.994 buffer=220 | wt=DRVREPSKSKRGVSRARKRV | 1521s +[2026-08-22 18:26:47,601] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:27:03,947] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=205K, U=1.083e8) +[2026-08-22 18:27:45,768] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:27:45,802] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2800 +[2026-08-22 18:27:45,803] [INFO] [train_post.py:1185] [ep 20] alpha=0.982 buffer=740 | wt=SYADKAKGASRPPGDTTGGG | 19656s +[2026-08-22 18:27:46,800] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:27:53,461] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:27:55,040] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=198K, U=1.096e8) +[2026-08-22 18:27:55,510] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:K>Y;80:T>Y +[2026-08-22 18:28:09,392] [ERROR] [train_post.py:1031] [ep 11] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:28:14,686] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=258K, U=1.102e8) +[2026-08-22 18:28:15,181] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:R>A +[2026-08-22 18:28:17,336] [ERROR] [train_post.py:1031] [ep 12] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:28:31,807] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.471376836299896, 260.0, 0.0) +[2026-08-22 18:28:47,971] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.314246654510498, 271.37988471984863, 0.0) +[2026-08-22 18:29:08,288] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 296/400 (T=328K, U=1.015e8) +[2026-08-22 18:29:08,293] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:29:08,742] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:V>F +[2026-08-22 18:29:09,054] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:K>M +[2026-08-22 18:29:16,272] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKHHRRDPKDTAATGPT (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep001_0_20.npz +[2026-08-22 18:29:16,743] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:V>P +[2026-08-22 18:29:43,968] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=197K, U=1.099e8) +[2026-08-22 18:29:44,423] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:A>Y;80:T>Y +[2026-08-22 18:29:52,957] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:29:53,824] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>N +[2026-08-22 18:30:10,029] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.219e8) +[2026-08-22 18:30:10,116] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:30:10,157] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:V>L +[2026-08-22 18:30:10,157] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:D>I +[2026-08-22 18:30:10,157] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:S>L +[2026-08-22 18:30:10,437] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:30:10,488] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RKSGDRVEPPEPPESARPES... (n_res=80) +[2026-08-22 18:30:10,629] [INFO] [pseudo_labels.py:75] 伪标签回流: 84 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 672 条） +[2026-08-22 18:30:10,654] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:E>L +[2026-08-22 18:31:16,568] [ERROR] [train_post.py:1031] [ep 13] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:31:19,417] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=192K, U=1.045e8) +[2026-08-22 18:31:19,455] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['73:K>M'] +[2026-08-22 18:31:19,920] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:K>M +[2026-08-22 18:31:36,851] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=276K, U=1.062e8) +[2026-08-22 18:31:36,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:V>H;59:A>H;67:E>H +[2026-08-22 18:31:36,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:G>Q;19:P>F +[2026-08-22 18:31:36,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:A>Q;18:G>Q;19:P>Q +[2026-08-22 18:31:37,333] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:V>I +[2026-08-22 18:31:58,272] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=180K, U=1.159e8) +[2026-08-22 18:31:58,751] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:L>S +[2026-08-22 18:32:03,194] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.091e8) +[2026-08-22 18:32:06,404] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:N>C +[2026-08-22 18:32:10,237] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=265K, U=1.081e8) +[2026-08-22 18:32:10,246] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:A>F +[2026-08-22 18:32:14,822] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=220K, U=1.022e8) +[2026-08-22 18:32:14,831] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['80:T>Y'] +[2026-08-22 18:32:14,854] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:T>Y +[2026-08-22 18:32:14,854] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:K>H;80:T>Y +[2026-08-22 18:32:14,854] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:T>Y +[2026-08-22 18:32:15,355] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:A>Y +[2026-08-22 18:32:18,401] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:33:15,319] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 325.7006392478943, 0.0) +[2026-08-22 18:33:39,796] [INFO] [train_post.py:710] Survivor mutant: SYADKAKGASRPPGDTTGGGTPVKPPGAPEIISVSPMKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep021_0_20.npz +[2026-08-22 18:33:40,259] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:33:40,338] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SYADKAKGASRPPGDTTGGG... (n_res=80) +[2026-08-22 18:33:40,608] [INFO] [pseudo_labels.py:75] 伪标签回流: 85 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 680 条） +[2026-08-22 18:33:41,722] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=237K, U=1.161e8) +[2026-08-22 18:33:42,004] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:33:42,217] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:E>H +[2026-08-22 18:33:42,440] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:S>P +[2026-08-22 18:33:52,714] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=199K, U=1.057e8) +[2026-08-22 18:33:53,256] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>L +[2026-08-22 18:33:56,481] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.110e8) +[2026-08-22 18:33:57,717] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:D>N +[2026-08-22 18:33:58,485] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=210K, U=1.024e8) +[2026-08-22 18:33:58,498] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['57:A>Y'] +[2026-08-22 18:33:58,555] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=PTEDVESTRVRASKSRERPE | 1151s +[2026-08-22 18:34:02,611] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:34:16,572] [ERROR] [train_post.py:1031] [ep 14] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:34:37,652] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:34:38,127] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:S>P +[2026-08-22 18:35:24,451] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.2503550946712494, 330.0, 0.0) +[2026-08-22 18:35:48,237] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=200K, U=1.062e8) +[2026-08-22 18:35:48,247] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['74:G>L'] +[2026-08-22 18:35:48,776] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:E>L +[2026-08-22 18:35:50,617] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.033370614051819, 297.1226746290922, 0.0) +[2026-08-22 18:35:54,359] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=194K, U=1.130e8) +[2026-08-22 18:35:57,676] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:T>N +[2026-08-22 18:36:00,929] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.023e8) +[2026-08-22 18:36:00,940] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['57:S>P'] +[2026-08-22 18:36:01,428] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:P>F +[2026-08-22 18:36:10,815] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=285K, U=1.152e8) +[2026-08-22 18:36:10,818] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['67:E>H'] +[2026-08-22 18:36:11,327] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:V>H +[2026-08-22 18:36:19,728] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=207K, U=1.006e8) +[2026-08-22 18:36:20,121] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:D>H +[2026-08-22 18:36:41,327] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:36:41,885] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:R>P +[2026-08-22 18:36:44,833] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 323.70859599113464, 0.0) +[2026-08-22 18:37:16,807] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:37:17,219] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>Q;42:G>Q +[2026-08-22 18:37:48,272] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=225K, U=1.086e8) +[2026-08-22 18:37:48,709] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:37:48,723] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDAVVETPGSPERGPS... (n_res=80) +[2026-08-22 18:37:48,890] [INFO] [pseudo_labels.py:75] 伪标签回流: 85 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 680 条） +[2026-08-22 18:37:57,122] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:37:57,537] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>E;74:G>S +[2026-08-22 18:38:06,702] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.008e8) +[2026-08-22 18:38:13,907] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:38:17,991] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=231K, U=1.143e8) +[2026-08-22 18:38:18,006] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['50:D>H'] +[2026-08-22 18:38:18,397] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:G>R +[2026-08-22 18:38:34,283] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.136e8) +[2026-08-22 18:38:34,287] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['18:R>P'] +[2026-08-22 18:38:34,298] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P;20:E>P +[2026-08-22 18:38:34,298] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:K>Y;80:T>Y +[2026-08-22 18:38:34,298] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:K>Y;80:T>Y +[2026-08-22 18:38:34,710] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:E>I;74:T>I +[2026-08-22 18:38:37,518] [ERROR] [train_post.py:1031] [ep 15] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:38:39,861] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 323/400 (T=271K, U=1.236e8) +[2026-08-22 18:38:43,086] [INFO] [train_post.py:710] Survivor mutant: VVRDKEPVKRASSDSESGPVDKSVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep002_0_20.npz +[2026-08-22 18:38:43,593] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:38:43,750] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVRDKEPVKRASSDSESGPV... (n_res=80) +[2026-08-22 18:38:45,637] [INFO] [pseudo_labels.py:75] 伪标签回流: 86 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 688 条） +[2026-08-22 18:38:45,932] [ERROR] [train_post.py:1031] [ep 16] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:39:37,221] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=237K, U=1.138e8) +[2026-08-22 18:39:37,639] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:T>C +[2026-08-22 18:39:39,196] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:39:39,204] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:D>S +[2026-08-22 18:39:39,661] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:R>F +[2026-08-22 18:40:03,020] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=274K, U=1.003e8) +[2026-08-22 18:40:03,030] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:T>C;50:P>C +[2026-08-22 18:40:03,030] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:S>A +[2026-08-22 18:40:03,416] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:D>H +[2026-08-22 18:40:20,217] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.259e8) +[2026-08-22 18:40:20,638] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:R>L +[2026-08-22 18:40:23,363] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:40:27,167] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=225K, U=1.004e8) +[2026-08-22 18:40:27,612] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:G>N +[2026-08-22 18:41:18,704] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=207K, U=1.264e8) +[2026-08-22 18:41:19,265] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:P>S;47:R>S +[2026-08-22 18:41:38,130] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:41:38,458] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.028e8) +[2026-08-22 18:41:38,637] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:K>M +[2026-08-22 18:41:38,943] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:R>F +[2026-08-22 18:41:47,922] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=229K, U=1.032e8) +[2026-08-22 18:41:47,925] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['59:D>H'] +[2026-08-22 18:41:48,331] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>E +[2026-08-22 18:41:48,410] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 18:41:48,794] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:P>C;53:P>S +[2026-08-22 18:41:56,703] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=215K, U=1.010e8) +[2026-08-22 18:41:56,710] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['24:G>N'] +[2026-08-22 18:41:57,119] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:T>R +[2026-08-22 18:42:09,120] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 324.15366119146347, 0.0) +[2026-08-22 18:42:39,173] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.077e8) +[2026-08-22 18:42:39,184] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:T>Y +[2026-08-22 18:42:39,185] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 72:E>Y;79:K>Y;80:T>Y +[2026-08-22 18:42:58,729] [ERROR] [train_post.py:1031] [ep 17] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:43:29,266] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:43:29,753] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:V>P +[2026-08-22 18:43:30,600] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=196K, U=1.039e8) +[2026-08-22 18:43:31,258] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:K>C +[2026-08-22 18:43:32,379] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.008e8) +[2026-08-22 18:43:37,189] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=235K, U=1.057e8) +[2026-08-22 18:43:37,201] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['50:P>C'] +[2026-08-22 18:43:37,632] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>E +[2026-08-22 18:43:39,125] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:43:40,682] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=207K, U=1.100e8) +[2026-08-22 18:43:41,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:M>K +[2026-08-22 18:43:58,970] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.782401006668806, 330.0, 0.0) +[2026-08-22 18:44:04,577] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=263K, U=1.001e8) +[2026-08-22 18:44:40,298] [ERROR] [train_post.py:1031] [ep 18] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:45:03,316] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:45:03,849] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:D>S +[2026-08-22 18:45:19,537] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:45:19,937] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:R>P;20:E>P +[2026-08-22 18:45:28,505] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=225K, U=1.133e8) +[2026-08-22 18:45:28,905] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:V>C +[2026-08-22 18:45:44,050] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=250K, U=1.017e8) +[2026-08-22 18:45:44,053] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['22:V>P'] +[2026-08-22 18:45:44,061] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:V>H;59:A>H;67:H>L +[2026-08-22 18:45:44,526] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:P>Q;52:P>Q +[2026-08-22 18:46:01,738] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=209K, U=1.062e8) +[2026-08-22 18:46:02,314] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:G>W;43:K>W +[2026-08-22 18:46:05,015] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:46:05,634] [ERROR] [train_post.py:1031] [ep 19] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:46:15,947] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=236K, U=1.176e8) +[2026-08-22 18:46:24,068] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:46:51,389] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 129/400 (T=199K, U=1.050e8) +[2026-08-22 18:46:51,939] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:R>P;20:E>P +[2026-08-22 18:47:03,412] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.024e8) +[2026-08-22 18:47:03,416] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['68:D>S'] +[2026-08-22 18:47:03,423] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:D>S +[2026-08-22 18:47:09,840] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:47:26,214] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:47:26,678] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:P>N +[2026-08-22 18:47:30,435] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=262K, U=1.019e8) +[2026-08-22 18:47:32,650] [ERROR] [train_post.py:1031] [ep 20] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:47:33,318] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.5228 +[2026-08-22 18:47:33,319] [INFO] [train_post.py:1185] [ep 20] alpha=0.987 buffer=420 | wt=DRVREPSKSKRGVSRARKRV | 2768s +[2026-08-22 18:47:34,229] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:47:39,556] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:47:40,031] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:K>M +[2026-08-22 18:47:42,708] [ERROR] [train_post.py:1031] [ep 21] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:48:08,490] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=219K, U=1.373e8) +[2026-08-22 18:48:09,089] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:P>C;80:G>C +[2026-08-22 18:48:17,599] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep002_0_20.npz +[2026-08-22 18:48:18,052] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:T>L +[2026-08-22 18:48:22,715] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 124/400 (T=195K, U=1.057e8) +[2026-08-22 18:48:22,730] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['18:R>P', '20:E>P'] +[2026-08-22 18:48:23,193] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:E>Y;79:K>Y;80:T>Y +[2026-08-22 18:48:34,052] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:48:34,067] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:S>Q +[2026-08-22 18:48:34,509] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:R>S +[2026-08-22 18:48:49,285] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.152891278266907, 323.6883707046509, 0.0) +[2026-08-22 18:48:59,533] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.529266357421875, 323.85517489910126, 0.0) +[2026-08-22 18:49:41,176] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=214K, U=1.104e8) +[2026-08-22 18:49:41,180] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['38:K>M'] +[2026-08-22 18:49:41,202] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:K>M +[2026-08-22 18:49:48,397] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:49:50,599] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=218K, U=1.020e8) +[2026-08-22 18:49:51,127] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:S>G +[2026-08-22 18:50:00,617] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=197K, U=1.091e8) +[2026-08-22 18:50:01,255] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>C +[2026-08-22 18:50:01,746] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.011e8) +[2026-08-22 18:50:02,257] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:K>Y;57:A>Y;80:T>Y +[2026-08-22 18:50:02,862] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:50:03,288] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>E +[2026-08-22 18:50:03,363] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 18:50:03,753] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>A +[2026-08-22 18:50:09,142] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:50:09,563] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:G>L;3:D>L +[2026-08-22 18:50:16,619] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=218K, U=1.081e8) +[2026-08-22 18:50:16,628] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:D>S +[2026-08-22 18:50:18,555] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 277/400 (T=248K, U=1.052e8) +[2026-08-22 18:50:22,780] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:E>V +[2026-08-22 18:50:23,369] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:50:40,468] [ERROR] [train_post.py:1031] [ep 22] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:50:47,249] [ERROR] [train_post.py:1031] [ep 23] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:50:54,098] [ERROR] [train_post.py:1031] [ep 24] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:51:00,861] [ERROR] [train_post.py:1031] [ep 25] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:51:03,418] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:51:03,436] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:K>M +[2026-08-22 18:51:03,437] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:K>M +[2026-08-22 18:51:03,921] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:M>K +[2026-08-22 18:51:07,665] [ERROR] [train_post.py:1031] [ep 26] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:51:14,410] [ERROR] [train_post.py:1031] [ep 27] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:51:20,988] [ERROR] [train_post.py:1031] [ep 28] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:51:25,053] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 122/400 (T=191K, U=1.104e8) +[2026-08-22 18:51:25,083] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['74:G>A'] +[2026-08-22 18:51:25,096] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:S>A +[2026-08-22 18:51:25,492] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:R>C +[2026-08-22 18:51:27,869] [ERROR] [train_post.py:1031] [ep 29] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 18:51:28,512] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:51:28,536] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=215K, U=1.032e8) +[2026-08-22 18:51:29,037] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:E>M +[2026-08-22 18:51:37,433] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_09/denovo116_s20.cif +[2026-08-22 18:51:37,448] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DDVRKKEDTKTERTVTKVKGTVGAESTGAT... n_res=80 +[2026-08-22 18:51:37,477] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 18:51:37,477] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 18:51:39,051] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.059e8) +[2026-08-22 18:51:39,075] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['80:T>Y'] +[2026-08-22 18:51:39,086] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P;20:E>P +[2026-08-22 18:51:39,530] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:E>R;4:D>R;65:P>R +[2026-08-22 18:51:46,801] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:51:47,252] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:A>S +[2026-08-22 18:51:51,947] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=224K, U=1.124e8) +[2026-08-22 18:51:52,330] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:S>P +[2026-08-22 18:52:30,869] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=207K, U=1.018e8) +[2026-08-22 18:52:31,527] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:D>L +[2026-08-22 18:52:47,034] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=240K, U=1.078e8) +[2026-08-22 18:52:47,556] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>C +[2026-08-22 18:52:57,463] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=232K, U=1.004e8) +[2026-08-22 18:52:57,472] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:R>A;74:G>A +[2026-08-22 18:52:57,873] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>E +[2026-08-22 18:53:38,354] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=242K, U=1.191e8) +[2026-08-22 18:53:38,363] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:T>Y +[2026-08-22 18:53:38,823] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:R>L;16:R>L;17:E>L +[2026-08-22 18:53:43,663] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 281/400 (T=250K, U=1.001e8) +[2026-08-22 18:53:43,667] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['39:M>K'] +[2026-08-22 18:53:49,855] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=273K, U=1.016e8) +[2026-08-22 18:53:50,248] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>I;40:P>I +[2026-08-22 18:53:50,753] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:54:02,245] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKMVPATPPAAVKGSPVTAPGVAPPRVVKHHRRDPKDTAATGPT (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep002_1_20.npz +[2026-08-22 18:54:02,692] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:54:02,714] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDAVVETPGSPERGQS... (n_res=80) +[2026-08-22 18:54:02,856] [INFO] [pseudo_labels.py:75] 伪标签回流: 88 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 704 条） +[2026-08-22 18:54:09,900] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.085e8) +[2026-08-22 18:54:09,910] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:D>S +[2026-08-22 18:54:10,355] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:R>F +[2026-08-22 18:54:15,840] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=188K, U=1.009e8) +[2026-08-22 18:54:15,980] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=KVDKDPKRSGKAAKRKPDKP | 1843s +[2026-08-22 18:54:18,385] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:54:27,233] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 303.7122927829623, 0.0) +[2026-08-22 18:54:38,636] [INFO] [train_post.py:841] Quick-check passed: U=-1376913.6 kcal/mol, initiating dual-path exploration +[2026-08-22 18:55:06,366] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:55:06,380] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 37:M>K;39:M>K +[2026-08-22 18:55:06,901] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:I>M;32:I>M +[2026-08-22 18:55:16,298] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=236K, U=1.154e8) +[2026-08-22 18:55:17,569] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 130/400 (T=200K, U=1.041e8) +[2026-08-22 18:55:20,301] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=286K, U=1.112e8) +[2026-08-22 18:55:20,568] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:V>F +[2026-08-22 18:55:20,743] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:K>Q;38:P>Q;40:E>Q +[2026-08-22 18:55:55,240] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:55:55,872] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:G>Q +[2026-08-22 18:55:59,766] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=280K, U=1.061e8) +[2026-08-22 18:56:00,158] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:E>R;74:G>R +[2026-08-22 18:56:37,917] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=275K, U=1.183e8) +[2026-08-22 18:56:40,103] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3035 +[2026-08-22 18:56:40,104] [INFO] [train_post.py:1185] [ep 20] alpha=0.984 buffer=640 | wt=RARFARKGPDSVRVDDASKS | 11042s +[2026-08-22 18:56:40,821] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:56:47,560] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:57:03,649] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=211K, U=1.013e8) +[2026-08-22 18:57:03,654] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['37:K>Q'] +[2026-08-22 18:57:04,969] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.5639 +[2026-08-22 18:57:04,976] [INFO] [train_post.py:1185] [ep 20] alpha=0.982 buffer=780 | wt=VVETTASVDRREVRRPETDA | 9240s +[2026-08-22 18:57:05,609] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 18:57:23,487] [INFO] [train_post.py:710] Survivor mutant: SYADKAKGASRPPGDTTGGGTPVKPPGAPEMMSVSPMKMPASMMMPGREASTPTRPGPDSSSSDMMMMESSTKGAKGATP (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo135_s20_ep025_0_20.npz +[2026-08-22 18:57:23,963] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:57:24,054] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SYADKAKGASRPPGDTTGGG... (n_res=80) +[2026-08-22 18:57:24,254] [INFO] [pseudo_labels.py:75] 伪标签回流: 89 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 712 条） +[2026-08-22 18:57:50,233] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.433 +[2026-08-22 18:57:50,952] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=239K, U=1.146e8) +[2026-08-22 18:57:50,967] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['73:E>R'] +[2026-08-22 18:57:51,351] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>R;38:S>I +[2026-08-22 18:57:52,276] [INFO] [train_post.py:710] Survivor mutant: VVRDKEPFKRASSDSESGPVDKSVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep003_0_20.npz +[2026-08-22 18:57:52,798] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:G>V +[2026-08-22 18:58:10,041] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:58:10,044] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:D>S +[2026-08-22 18:58:10,516] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:R>F;29:E>F +[2026-08-22 18:58:19,544] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:58:31,882] [INFO] [train_post.py:710] Survivor mutant: KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo146_s20_ep001_0_20.npz +[2026-08-22 18:58:32,420] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:G>C;24:S>C;25:T>C +[2026-08-22 18:58:38,565] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0191744565963745, 317.5240281820297, 0.0) +[2026-08-22 18:59:30,498] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:59:30,928] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:G>A;79:V>E +[2026-08-22 18:59:59,421] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:59:59,889] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:E>M +[2026-08-22 19:00:01,227] [INFO] [train_post.py:710] Survivor mutant: SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo152_s20_ep010_0_20.npz +[2026-08-22 19:00:01,609] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:00:01,630] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SGRLKKSPGVPKVVPVDDTE... (n_res=80) +[2026-08-22 19:00:01,902] [INFO] [pseudo_labels.py:75] 伪标签回流: 92 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 736 条） +[2026-08-22 19:00:01,905] [INFO] [train_post.py:1185] [ep 10] alpha=0.992 buffer=300 | wt=SGRLKKSPGVPKVVPVDDTE | 9828s +[2026-08-22 19:00:03,132] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 19:00:30,203] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=217K, U=1.025e8) +[2026-08-22 19:00:31,132] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:00:31,539] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVRDKEPFKRASSDSESGPV... (n_res=80) +[2026-08-22 19:00:33,287] [INFO] [pseudo_labels.py:75] 伪标签回流: 92 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 736 条） +[2026-08-22 19:00:43,252] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.666873544454575, 328.6972545385361, 0.0) +[2026-08-22 19:00:52,317] [INFO] [train_post.py:710] Survivor mutant: RAFFARKGPDSVRVDDASKSTKPRTEVPFTDARPKTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo106_s20_ep021_0_20.npz +[2026-08-22 19:00:52,321] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:D>S +[2026-08-22 19:00:52,866] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:T>P +[2026-08-22 19:01:14,814] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=222K, U=1.151e8) +[2026-08-22 19:01:15,472] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:R>S +[2026-08-22 19:01:21,458] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.045e8) +[2026-08-22 19:01:21,856] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:V>S;61:K>S +[2026-08-22 19:02:02,721] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=237K, U=1.026e8) +[2026-08-22 19:02:02,732] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:G>Q +[2026-08-22 19:02:03,228] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:Q>P +[2026-08-22 19:02:03,519] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:02:04,006] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:R>P;20:E>P +[2026-08-22 19:02:05,747] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:02:05,820] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=DDVRKKEDTKTERTVTKVKG | 444s +[2026-08-22 19:02:07,136] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 19:02:25,065] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:02:38,363] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=189K, U=1.004e8) +[2026-08-22 19:02:38,790] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:K>C +[2026-08-22 19:02:46,055] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=239K, U=1.051e8) +[2026-08-22 19:02:46,577] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:02:46,622] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RAFFARKGPDSVRVDDASKS... (n_res=80) +[2026-08-22 19:02:47,542] [INFO] [pseudo_labels.py:75] 伪标签回流: 93 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 744 条） +[2026-08-22 19:03:04,258] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.023e8) +[2026-08-22 19:03:04,268] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:S>A +[2026-08-22 19:03:04,658] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>S +[2026-08-22 19:03:38,496] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=213K, U=1.057e8) +[2026-08-22 19:03:38,946] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:Q>P +[2026-08-22 19:03:52,390] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.094e8) +[2026-08-22 19:03:52,857] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:E>P +[2026-08-22 19:04:17,194] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:04:37,525] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=209K, U=1.150e8) +[2026-08-22 19:04:37,930] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:E>C +[2026-08-22 19:04:54,539] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=205K, U=1.006e8) +[2026-08-22 19:04:54,952] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:A>C;79:P>Q +[2026-08-22 19:05:06,439] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=199K, U=1.048e8) +[2026-08-22 19:05:06,446] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['52:Q>P'] +[2026-08-22 19:05:06,932] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:R>T;76:A>G;77:T>G +[2026-08-22 19:05:26,632] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:05:33,055] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:05:33,531] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:M>K +[2026-08-22 19:06:16,675] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=223K, U=1.017e8) +[2026-08-22 19:06:17,102] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:S>E +[2026-08-22 19:06:21,537] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 312.87094271183014, 0.0) +[2026-08-22 19:06:55,006] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=214K, U=1.155e8) +[2026-08-22 19:06:55,606] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:P>C +[2026-08-22 19:06:58,060] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 362/400 (T=329K, U=1.036e8) +[2026-08-22 19:06:58,071] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['20:E>P'] +[2026-08-22 19:06:58,533] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:E>Y;79:K>Y;80:T>Y +[2026-08-22 19:07:27,066] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.033e8) +[2026-08-22 19:07:27,074] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['37:M>K'] +[2026-08-22 19:07:27,082] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:P>K;37:M>K +[2026-08-22 19:07:34,234] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=254K, U=1.050e8) +[2026-08-22 19:07:34,705] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:R>G +[2026-08-22 19:07:35,184] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:07:40,504] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:07:40,902] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:R>L +[2026-08-22 19:07:53,512] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=222K, U=1.064e8) +[2026-08-22 19:07:53,927] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>S +[2026-08-22 19:08:28,002] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:08:48,925] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=202K, U=1.011e8) +[2026-08-22 19:08:49,558] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:S>Q +[2026-08-22 19:08:52,080] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:08:56,787] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=251K, U=1.005e8) +[2026-08-22 19:08:57,235] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:T>Y +[2026-08-22 19:09:00,020] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:09:12,517] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.295406877994537, 260.0, 0.0) +[2026-08-22 19:09:19,516] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=209K, U=1.091e8) +[2026-08-22 19:09:19,931] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:R>Y +[2026-08-22 19:09:33,256] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=223K, U=1.107e8) +[2026-08-22 19:09:51,063] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=258K, U=1.005e8) +[2026-08-22 19:09:51,066] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['74:G>S'] +[2026-08-22 19:09:51,471] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:G>E +[2026-08-22 19:10:10,375] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:10:16,752] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:10:23,553] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:10:34,926] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:10:35,326] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:S>I +[2026-08-22 19:10:54,105] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.732682466506958, 317.6824040412903, 0.0) +[2026-08-22 19:11:00,539] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=226K, U=1.082e8) +[2026-08-22 19:11:01,193] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:V>S +[2026-08-22 19:11:04,092] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=222K, U=1.155e8) +[2026-08-22 19:11:04,551] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:K>D +[2026-08-22 19:11:09,213] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=237K, U=1.179e8) +[2026-08-22 19:11:09,219] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['80:T>Y'] +[2026-08-22 19:11:09,651] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:E>Y;79:K>Y +[2026-08-22 19:11:30,707] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:11:30,933] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:11:30,989] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:D>S +[2026-08-22 19:11:31,510] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:R>S +[2026-08-22 19:11:37,893] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:11:37,897] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 37:M>K;39:M>K +[2026-08-22 19:11:37,897] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:K>M +[2026-08-22 19:11:38,524] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 19:11:39,937] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.053e8) +[2026-08-22 19:11:47,060] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:11:51,197] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 19:12:01,625] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_04/denovo132_s20.cif +[2026-08-22 19:12:01,633] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: KKATPTGTKARDATRPTGVKTKPAGEGARE... n_res=80 +[2026-08-22 19:12:01,656] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 19:12:01,656] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 19:12:11,463] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:12:11,474] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:G>Q +[2026-08-22 19:12:11,883] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:E>L +[2026-08-22 19:12:40,587] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=207K, U=1.125e8) +[2026-08-22 19:12:41,021] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>R +[2026-08-22 19:12:51,370] [INFO] [train_post.py:710] Survivor mutant: VVRDKEPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR (steps=20, Q=0.58, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep004_0_20.npz +[2026-08-22 19:12:53,698] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:R>F +[2026-08-22 19:12:56,276] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_03/denovo177_s20.cif +[2026-08-22 19:12:56,293] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SVVATEKGDTDRKVRRGTGESRVEAEDEGK... n_res=80 +[2026-08-22 19:12:56,324] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 19:12:56,325] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 19:12:58,552] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:12:58,953] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>Q +[2026-08-22 19:13:10,651] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=235K, U=1.035e8) +[2026-08-22 19:13:11,225] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:13:11,253] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KVDKDPKRSGKAAKRKPDKP... (n_res=80) +[2026-08-22 19:13:11,697] [INFO] [pseudo_labels.py:75] 伪标签回流: 94 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 752 条） +[2026-08-22 19:13:15,142] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=261K, U=1.069e8) +[2026-08-22 19:13:15,169] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['72:E>Y', '79:K>Y'] +[2026-08-22 19:13:15,187] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:T>Y +[2026-08-22 19:13:15,666] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:R>P +[2026-08-22 19:13:21,233] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.055e8) +[2026-08-22 19:13:21,243] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['69:R>S'] +[2026-08-22 19:13:21,689] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:K>S +[2026-08-22 19:14:29,474] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:14:29,627] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=224K, U=1.054e8) +[2026-08-22 19:14:29,644] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:S>A +[2026-08-22 19:14:29,645] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:R>A;74:G>A +[2026-08-22 19:14:30,023] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>Q +[2026-08-22 19:14:54,226] [INFO] [train_post.py:841] Quick-check passed: U=-1318311.8 kcal/mol, initiating dual-path exploration +[2026-08-22 19:14:55,876] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=229K, U=1.006e8) +[2026-08-22 19:14:55,898] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['18:R>P'] +[2026-08-22 19:14:56,326] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:E>F;62:S>F +[2026-08-22 19:14:56,619] [INFO] [train_post.py:710] Survivor mutant: SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADERTRRAAP (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo152_s20_ep011_0_20.npz +[2026-08-22 19:14:57,032] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:D>P;53:S>P +[2026-08-22 19:15:04,677] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 333/400 (T=318K, U=1.024e8) +[2026-08-22 19:15:04,696] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:Q>P +[2026-08-22 19:15:05,106] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:R>T;69:R>T +[2026-08-22 19:15:22,013] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.089e8) +[2026-08-22 19:15:30,280] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:15:41,864] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=212K, U=1.114e8) +[2026-08-22 19:15:45,303] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:R>H +[2026-08-22 19:15:49,634] [INFO] [train_post.py:841] Quick-check passed: U=-1327130.2 kcal/mol, initiating dual-path exploration +[2026-08-22 19:16:06,737] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.091e8) +[2026-08-22 19:16:06,746] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:A>C;48:R>C;49:T>C +[2026-08-22 19:16:07,144] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>E +[2026-08-22 19:16:29,912] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=211K, U=1.023e8) +[2026-08-22 19:16:29,918] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['53:S>P'] +[2026-08-22 19:16:30,326] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:R>Y;17:D>Y +[2026-08-22 19:16:32,758] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=210K, U=1.170e8) +[2026-08-22 19:16:52,157] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:16:52,625] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:P>H;36:T>R +[2026-08-22 19:17:33,224] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 273/400 (T=299K, U=1.072e8) +[2026-08-22 19:17:33,230] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['69:R>T'] +[2026-08-22 19:17:44,216] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:17:45,962] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.100e8) +[2026-08-22 19:17:46,015] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=360 | wt=RKSGDRVEPPEPPESARPES | 8117s +[2026-08-22 19:17:46,553] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 19:18:03,210] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.351 +[2026-08-22 19:18:23,250] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=245K, U=1.035e8) +[2026-08-22 19:18:23,729] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:18:23,783] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVRDKEPFKRASSDSESGPV... (n_res=80) +[2026-08-22 19:18:26,062] [INFO] [pseudo_labels.py:75] 伪标签回流: 95 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 760 条） +[2026-08-22 19:18:39,964] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=267K, U=1.012e8) +[2026-08-22 19:18:40,320] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:18:40,345] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SGRLKKSPGVPKVVPVDDTE... (n_res=80) +[2026-08-22 19:18:40,453] [INFO] [pseudo_labels.py:75] 伪标签回流: 95 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 760 条） +[2026-08-22 19:18:53,834] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.316 +[2026-08-22 19:18:57,978] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 328.0294553041458, 0.0) +[2026-08-22 19:18:59,409] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.4876948595046997, 330.0, 0.0) +[2026-08-22 19:19:54,107] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 315/400 (T=330K, U=1.015e8) +[2026-08-22 19:20:00,827] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:20:13,326] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:20:13,706] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>E +[2026-08-22 19:20:13,780] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 19:20:13,781] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:S>A +[2026-08-22 19:20:14,172] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:P>S +[2026-08-22 19:20:24,058] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:20:24,467] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:V>H +[2026-08-22 19:20:47,233] [ERROR] [train_post.py:1031] [ep 7] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:21:23,309] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:21:23,345] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:D>S +[2026-08-22 19:21:23,826] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:K>F +[2026-08-22 19:21:59,015] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.060e8) +[2026-08-22 19:21:59,414] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:K>A +[2026-08-22 19:22:08,885] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.4244258403778076, 299.6405207514763, 0.0) +[2026-08-22 19:23:01,028] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:23:01,110] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=SVVATEKGDTDRKVRRGTGE | 428s +[2026-08-22 19:23:03,207] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 297/400 (T=327K, U=1.080e8) +[2026-08-22 19:23:03,674] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:S>P +[2026-08-22 19:23:04,190] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 19:23:26,233] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_03/denovo178_s20.cif +[2026-08-22 19:23:26,241] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: EKRRREVVGKDKTKGKGGVTREADGTKVAV... n_res=80 +[2026-08-22 19:23:26,256] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 19:23:26,256] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 19:23:36,403] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:23:37,023] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:K>Q +[2026-08-22 19:23:44,965] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=224K, U=1.010e8) +[2026-08-22 19:23:45,368] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>Q +[2026-08-22 19:23:51,101] [ERROR] [train_post.py:1031] [ep 8] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:23:51,315] [INFO] [train_post.py:710] Survivor mutant: RAFFARKGPDSVRVDDASKSTKPRTEVPFTDARPFTTPGFEKVGTGDVVPPSAGGDSAGPSRAREASDRAGRVRVTPPTS (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo106_s20_ep024_0_20.npz +[2026-08-22 19:23:51,857] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:23:51,910] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RAFFARKGPDSVRVDDASKS... (n_res=80) +[2026-08-22 19:23:52,059] [INFO] [pseudo_labels.py:75] 伪标签回流: 96 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 768 条） +[2026-08-22 19:24:40,742] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 316.72238779067993, 0.0) +[2026-08-22 19:25:17,471] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.146e8) +[2026-08-22 19:25:17,476] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['71:A>Q'] +[2026-08-22 19:25:17,894] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:P>Q +[2026-08-22 19:25:20,878] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 281/400 (T=314K, U=1.038e8) +[2026-08-22 19:25:21,299] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:V>F;23:R>F +[2026-08-22 19:25:22,812] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 310.0018210411072, 0.0) +[2026-08-22 19:25:54,255] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=235K, U=1.238e8) +[2026-08-22 19:25:54,882] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:S>C +[2026-08-22 19:25:56,529] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:25:56,541] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P +[2026-08-22 19:25:56,541] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P;20:E>P +[2026-08-22 19:25:56,541] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 72:E>Y +[2026-08-22 19:25:56,542] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:K>Y;57:A>Y;80:T>Y +[2026-08-22 19:25:56,968] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:K>Y +[2026-08-22 19:25:59,571] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.2987295389175415, 282.4758834838867, 0.0) +[2026-08-22 19:26:02,045] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 294.15152072906494, 0.0) +[2026-08-22 19:26:29,059] [INFO] [train_post.py:841] Quick-check passed: U=-1380819.8 kcal/mol, initiating dual-path exploration +[2026-08-22 19:26:44,344] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:26:44,826] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:S>K +[2026-08-22 19:26:53,095] [ERROR] [train_post.py:1031] [ep 9] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:27:05,195] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=224K, U=1.049e8) +[2026-08-22 19:27:19,095] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=268K, U=1.035e8) +[2026-08-22 19:27:19,098] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['38:P>Q'] +[2026-08-22 19:27:22,682] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:27:23,184] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:P>N +[2026-08-22 19:27:23,763] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:27:24,186] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:D>P +[2026-08-22 19:27:42,090] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=219K, U=1.240e8) +[2026-08-22 19:27:42,101] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:K>Y +[2026-08-22 19:27:42,101] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:E>Y;56:K>Y;80:T>Y +[2026-08-22 19:27:42,101] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:T>Y +[2026-08-22 19:28:09,479] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=199K, U=1.033e8) +[2026-08-22 19:28:09,484] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['24:S>C'] +[2026-08-22 19:28:10,052] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:P>S +[2026-08-22 19:28:18,871] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=193K, U=1.226e8) +[2026-08-22 19:28:19,417] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:S>H +[2026-08-22 19:28:27,947] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 330.0, 0.0) +[2026-08-22 19:28:34,321] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.811028242111206, 330.0, 0.0) +[2026-08-22 19:29:27,141] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=234K, U=1.105e8) +[2026-08-22 19:29:30,708] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:E>F +[2026-08-22 19:29:43,689] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:29:44,096] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:H>L +[2026-08-22 19:29:44,257] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.363 +[2026-08-22 19:29:44,795] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:29:45,190] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:K>S +[2026-08-22 19:29:49,005] [ERROR] [train_post.py:1031] [ep 10] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:29:49,112] [INFO] [train_post.py:1185] [ep 10] alpha=0.994 buffer=220 | wt=DDVRKKEDTKTERTVTKVKG | 2107s +[2026-08-22 19:29:49,895] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 19:30:10,674] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=217K, U=1.045e8) +[2026-08-22 19:30:11,165] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:R>F;47:D>F +[2026-08-22 19:30:12,428] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=246K, U=1.164e8) +[2026-08-22 19:30:12,898] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:V>P;14:V>P +[2026-08-22 19:30:42,158] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=255K, U=1.037e8) +[2026-08-22 19:30:42,837] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:K>C +[2026-08-22 19:31:02,247] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:31:18,825] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.097e8) +[2026-08-22 19:31:19,263] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:A>H +[2026-08-22 19:31:28,339] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.079e8) +[2026-08-22 19:31:28,743] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:S>E;74:G>A +[2026-08-22 19:31:48,598] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=188K, U=1.026e8) +[2026-08-22 19:31:48,638] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:G>R +[2026-08-22 19:31:49,029] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:E>Y +[2026-08-22 19:32:10,306] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=208K, U=1.112e8) +[2026-08-22 19:32:10,793] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:R>H;69:S>H +[2026-08-22 19:32:26,849] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:32:27,316] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:V>F +[2026-08-22 19:32:46,547] [INFO] [train_post.py:710] Survivor mutant: VVRDKFPFKRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR (steps=20, Q=0.59, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep005_0_20.npz +[2026-08-22 19:32:47,902] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:S>R +[2026-08-22 19:32:48,960] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=196K, U=1.028e8) +[2026-08-22 19:32:48,973] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['11:K>C'] +[2026-08-22 19:32:49,576] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:K>C;79:P>C;80:G>C +[2026-08-22 19:32:52,946] [ERROR] [train_post.py:1031] [ep 11] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:33:02,651] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 330.0, 0.0) +[2026-08-22 19:33:14,461] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.069e8) +[2026-08-22 19:33:14,885] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:R>H +[2026-08-22 19:33:37,132] [INFO] [train_post.py:710] Survivor mutant: RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPEEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR (steps=20, Q=0.72, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep012_0_20.npz +[2026-08-22 19:33:37,511] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>E +[2026-08-22 19:34:01,248] [INFO] [train_post.py:710] Survivor mutant: SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGAVVADERTRRAAP (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo152_s20_ep012_0_20.npz +[2026-08-22 19:34:01,646] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:S>P +[2026-08-22 19:34:10,219] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:34:10,283] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=EKRRREVVGKDKTKGKGGVT | 457s +[2026-08-22 19:34:10,442] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=222K, U=1.157e8) +[2026-08-22 19:34:10,451] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['69:S>H'] +[2026-08-22 19:34:10,956] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:A>Y;59:S>M;60:K>F +[2026-08-22 19:34:11,349] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 19:34:19,105] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:34:19,110] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 20:E>P +[2026-08-22 19:34:19,110] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:K>Y;80:T>Y +[2026-08-22 19:34:19,111] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:K>Y;80:T>Y +[2026-08-22 19:34:19,111] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P +[2026-08-22 19:34:19,111] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:K>Y;57:A>Y;80:T>Y +[2026-08-22 19:34:19,111] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:T>Y +[2026-08-22 19:34:19,111] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:E>Y;56:K>Y;80:T>Y +[2026-08-22 19:34:21,669] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=214K, U=1.009e8) +[2026-08-22 19:34:22,190] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:F>S +[2026-08-22 19:34:30,281] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_03/denovo17_s20.cif +[2026-08-22 19:34:30,296] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GAKTPEVSTVEEPGPRGKPTDETRSGSPVT... n_res=80 +[2026-08-22 19:34:30,315] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 19:34:30,315] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 19:34:43,459] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=212K, U=1.113e8) +[2026-08-22 19:34:43,864] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:P>C +[2026-08-22 19:34:46,366] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=210K, U=1.159e8) +[2026-08-22 19:34:46,980] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:K>I +[2026-08-22 19:35:04,832] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.015e8) +[2026-08-22 19:35:05,271] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:V>F +[2026-08-22 19:35:21,046] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.046e8) +[2026-08-22 19:35:21,058] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 76:S>A +[2026-08-22 19:35:21,453] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:E>S +[2026-08-22 19:35:48,033] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=196K, U=1.158e8) +[2026-08-22 19:35:48,553] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:A>Y +[2026-08-22 19:35:59,937] [ERROR] [train_post.py:1031] [ep 12] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:36:17,937] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=237K, U=1.013e8) +[2026-08-22 19:36:17,948] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['53:S>P'] +[2026-08-22 19:36:18,314] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:36:18,345] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SGRLKKSPGVPKVVPVDDTE... (n_res=80) +[2026-08-22 19:36:18,604] [INFO] [pseudo_labels.py:75] 伪标签回流: 99 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 792 条） +[2026-08-22 19:36:20,543] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=236K, U=1.070e8) +[2026-08-22 19:36:20,570] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:D>S +[2026-08-22 19:36:25,443] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=206K, U=1.014e8) +[2026-08-22 19:36:28,625] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:36:30,355] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:36:30,832] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVRDKFPFKRASSDSESGPV... (n_res=80) +[2026-08-22 19:36:33,074] [INFO] [pseudo_labels.py:75] 伪标签回流: 99 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 792 条） +[2026-08-22 19:37:01,432] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=253K, U=1.005e8) +[2026-08-22 19:37:01,852] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:V>L +[2026-08-22 19:37:04,699] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=218K, U=1.092e8) +[2026-08-22 19:37:04,719] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['79:P>C'] +[2026-08-22 19:37:05,347] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:D>W +[2026-08-22 19:37:29,796] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=201K, U=1.230e8) +[2026-08-22 19:37:29,818] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['58:A>Y'] +[2026-08-22 19:37:30,298] [INFO] [train_post.py:841] Quick-check passed: U=-1373648.3 kcal/mol, initiating dual-path exploration +[2026-08-22 19:37:30,414] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:R>H +[2026-08-22 19:37:51,578] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:37:51,658] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 306/400 (T=330K, U=1.086e8) +[2026-08-22 19:37:51,984] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:S>F;12:V>F +[2026-08-22 19:37:52,076] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:S>Q +[2026-08-22 19:38:56,161] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=244K, U=1.046e8) +[2026-08-22 19:39:02,387] [ERROR] [train_post.py:1031] [ep 13] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 19:39:05,758] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=210K, U=1.089e8) +[2026-08-22 19:39:06,326] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:P>C +[2026-08-22 19:39:23,567] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=217K, U=1.017e8) +[2026-08-22 19:39:23,594] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:G>H;68:R>H;69:S>H +[2026-08-22 19:39:23,618] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=KKATPTGTKARDATRPTGVK | 1465s +[2026-08-22 19:39:25,508] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 19:39:33,812] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:39:42,722] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=400 | wt=PTEDVESTRVRASKSRERPE | 5095s +[2026-08-22 19:39:43,303] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 19:39:43,695] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.007e8) +[2026-08-22 19:39:43,752] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['12:V>F'] +[2026-08-22 19:39:46,352] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:T>Q +[2026-08-22 19:40:02,041] [INFO] [train_post.py:710] Survivor mutant: RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPQEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep012_1_20.npz +[2026-08-22 19:40:02,445] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>A +[2026-08-22 19:40:45,007] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.327 +[2026-08-22 19:40:54,327] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:40:54,818] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:K>C;54:S>K;55:D>K +[2026-08-22 19:41:21,457] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=236K, U=1.013e8) +[2026-08-22 19:41:58,396] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=255K, U=1.026e8) +[2026-08-22 19:41:58,775] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:S>E +[2026-08-22 19:42:01,091] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=269K, U=1.220e8) +[2026-08-22 19:42:01,110] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:S>Q +[2026-08-22 19:42:07,939] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:42:20,142] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_09/denovo129_s20.cif +[2026-08-22 19:42:20,155] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: PKPEKDTAEEVKRSSETGKSRVVVPDATRS... n_res=80 +[2026-08-22 19:42:20,176] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 19:42:20,176] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 19:43:01,662] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 320.22846698760986, 0.0) +[2026-08-22 19:43:25,957] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:43:26,381] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:F>S +[2026-08-22 19:43:33,736] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 292/400 (T=325K, U=1.283e8) +[2026-08-22 19:43:33,744] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['54:S>K'] +[2026-08-22 19:43:33,759] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:S>H +[2026-08-22 19:43:34,262] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:G>F;46:R>F;47:D>F +[2026-08-22 19:44:00,980] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 326.1843239068985, 0.0) +[2026-08-22 19:44:05,828] [INFO] [train_post.py:710] Survivor mutant: RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPEEASEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep012_2_20.npz +[2026-08-22 19:44:06,208] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:44:06,227] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RKSGDRVEPPEPPESARPES... (n_res=80) +[2026-08-22 19:44:06,636] [INFO] [pseudo_labels.py:75] 伪标签回流: 101 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 808 条） +[2026-08-22 19:44:12,607] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.943246364593506, 321.88517677783966, 0.0) +[2026-08-22 19:44:15,238] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:44:15,629] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:S>P +[2026-08-22 19:44:22,468] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 314.58881218731403, 0.0) +[2026-08-22 19:45:10,008] [INFO] [train_post.py:841] Quick-check passed: U=-1357136.9 kcal/mol, initiating dual-path exploration +[2026-08-22 19:45:16,666] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:45:16,671] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P;20:E>P +[2026-08-22 19:45:16,672] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:P>L;20:E>P +[2026-08-22 19:45:16,672] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 72:E>I;79:K>Y;80:T>Y +[2026-08-22 19:45:16,672] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:A>Y;80:T>Y +[2026-08-22 19:45:16,672] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:R>F;80:T>Y +[2026-08-22 19:45:16,672] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 20:E>P +[2026-08-22 19:45:17,111] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:K>Y +[2026-08-22 19:45:19,576] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 312.02613109350204, 0.0) +[2026-08-22 19:45:22,012] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.198e8) +[2026-08-22 19:45:22,443] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:T>F +[2026-08-22 19:45:25,424] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:45:25,846] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:D>P;53:S>T +[2026-08-22 19:45:31,668] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.141e8) +[2026-08-22 19:45:31,674] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['46:R>F', '47:D>F'] +[2026-08-22 19:45:32,187] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:S>H +[2026-08-22 19:45:48,439] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:45:49,064] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:T>C +[2026-08-22 19:46:00,044] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=240K, U=1.095e8) +[2026-08-22 19:46:00,049] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['51:S>P'] +[2026-08-22 19:46:00,468] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:P>F +[2026-08-22 19:46:41,464] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:46:41,956] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:S>W +[2026-08-22 19:47:07,099] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=215K, U=1.104e8) +[2026-08-22 19:47:07,160] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['52:D>P'] +[2026-08-22 19:47:07,168] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 10:V>H +[2026-08-22 19:47:07,168] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:G>H;10:V>H +[2026-08-22 19:47:14,833] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.018e8) +[2026-08-22 19:47:15,349] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>M +[2026-08-22 19:47:29,810] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=212K, U=1.040e8) +[2026-08-22 19:47:29,821] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['25:T>C'] +[2026-08-22 19:47:30,475] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:P>R;47:R>S;48:S>F +[2026-08-22 19:47:42,849] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=253K, U=1.008e8) +[2026-08-22 19:47:42,859] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:D>S +[2026-08-22 19:47:43,268] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:K>H +[2026-08-22 19:47:47,385] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=229K, U=1.022e8) +[2026-08-22 19:47:47,406] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['79:K>Y'] +[2026-08-22 19:47:47,455] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 20:E>P +[2026-08-22 19:48:16,113] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.408 +[2026-08-22 19:48:23,251] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 19:48:29,913] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPFAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep007_0_20.npz +[2026-08-22 19:48:29,916] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:S>P +[2026-08-22 19:48:29,916] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:Q>P +[2026-08-22 19:48:30,296] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:V>H +[2026-08-22 19:49:18,789] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.007e8) +[2026-08-22 19:49:19,271] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:A>I;60:K>Y +[2026-08-22 19:49:30,278] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=218K, U=1.090e8) +[2026-08-22 19:49:30,284] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['47:R>S'] +[2026-08-22 19:49:30,296] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:K>C +[2026-08-22 19:49:30,983] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:K>R +[2026-08-22 19:49:34,891] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 294/400 (T=308K, U=1.065e8) +[2026-08-22 19:49:35,880] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:49:36,315] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:E>N +[2026-08-22 19:49:38,228] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:P>I +[2026-08-22 19:49:42,407] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.6712210178375244, 282.38057667016983, 0.0) +[2026-08-22 19:49:46,824] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.059e8) +[2026-08-22 19:49:46,846] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['7:K>H'] +[2026-08-22 19:49:46,853] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:S>Q +[2026-08-22 19:49:53,007] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:50:37,822] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=262K, U=1.017e8) +[2026-08-22 19:50:38,522] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:T>F +[2026-08-22 19:51:06,806] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:51:07,361] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:A>Y +[2026-08-22 19:51:10,411] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.010e8) +[2026-08-22 19:51:10,894] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:Y>R +[2026-08-22 19:51:11,963] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.274e8) +[2026-08-22 19:51:12,465] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:A>K +[2026-08-22 19:51:13,844] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:51:13,854] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:S>Q +[2026-08-22 19:51:20,072] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:51:33,814] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=223K, U=1.004e8) +[2026-08-22 19:51:33,826] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:R>S +[2026-08-22 19:51:34,431] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:D>W +[2026-08-22 19:51:42,132] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-22 19:52:09,681] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=232K, U=1.112e8) +[2026-08-22 19:52:10,458] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:S>N +[2026-08-22 19:52:28,977] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=227K, U=1.116e8) +[2026-08-22 19:52:29,334] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:52:29,365] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDAVVETPGSPERGQS... (n_res=80) +[2026-08-22 19:52:29,785] [INFO] [pseudo_labels.py:75] 伪标签回流: 102 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 816 条） +[2026-08-22 19:52:41,182] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:52:42,332] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 19:52:54,208] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:52:54,602] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>S +[2026-08-22 19:52:58,158] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=187K, U=1.077e8) +[2026-08-22 19:52:58,738] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>Y +[2026-08-22 19:53:04,644] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.285e8) +[2026-08-22 19:53:05,137] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:D>K +[2026-08-22 19:53:23,187] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=267K, U=1.045e8) +[2026-08-22 19:53:23,636] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:G>R +[2026-08-22 19:53:43,573] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=232K, U=1.101e8) +[2026-08-22 19:53:43,580] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['34:D>W'] +[2026-08-22 19:53:43,596] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 24:S>C +[2026-08-22 19:54:14,647] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=219K, U=1.003e8) +[2026-08-22 19:54:36,290] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_07/denovo118_s20.cif +[2026-08-22 19:54:36,299] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: EPVEEKRPTSKSREGAPRAPAVVGAASGRK... n_res=80 +[2026-08-22 19:54:36,324] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 19:54:36,324] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 19:54:49,141] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.193e8) +[2026-08-22 19:54:49,579] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>E +[2026-08-22 19:55:01,380] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.048e8) +[2026-08-22 19:55:01,387] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['55:D>K'] +[2026-08-22 19:55:11,084] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.019e8) +[2026-08-22 19:55:11,098] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['67:G>R'] +[2026-08-22 19:55:16,562] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.874889612197876, 319.25364473462105, 0.0) +[2026-08-22 19:55:37,904] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 292.8720021098852, 0.0) +[2026-08-22 19:55:42,460] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.999385356903076, 296.93518006801605, 0.0) +[2026-08-22 19:55:55,855] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=218K, U=1.017e8) +[2026-08-22 19:55:56,344] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:E>I +[2026-08-22 19:56:25,137] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.238058090209961, 298.5454788208008, 0.0) +[2026-08-22 19:56:31,462] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.060e8) +[2026-08-22 19:56:31,870] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.549269676208496, 326.1847801208496, 0.0) +[2026-08-22 19:56:31,898] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:P>S;13:P>S;43:E>S +[2026-08-22 19:56:43,751] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:56:44,174] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>Q +[2026-08-22 19:57:00,057] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:57:00,493] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:K>E;7:T>E +[2026-08-22 19:57:06,209] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:57:07,193] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:F>W +[2026-08-22 19:57:16,562] [INFO] [train_post.py:841] Quick-check passed: U=-1327018.8 kcal/mol, initiating dual-path exploration +[2026-08-22 19:57:38,104] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:57:38,510] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:F>P +[2026-08-22 19:57:46,861] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:57:47,292] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:E>R +[2026-08-22 19:58:27,211] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=230K, U=1.064e8) +[2026-08-22 19:58:27,824] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:S>Y +[2026-08-22 19:58:39,959] [INFO] [train_post.py:710] Survivor mutant: RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEEASSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep013_0_20.npz +[2026-08-22 19:58:40,370] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:P>S +[2026-08-22 19:58:50,733] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=194K, U=1.119e8) +[2026-08-22 19:58:53,429] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>N +[2026-08-22 19:58:56,034] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=236K, U=1.024e8) +[2026-08-22 19:58:56,744] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:T>C +[2026-08-22 19:59:16,649] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.3163716793060303, 330.0, 0.0) +[2026-08-22 19:59:33,318] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=216K, U=1.158e8) +[2026-08-22 19:59:33,784] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:D>E +[2026-08-22 19:59:51,257] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHRRDPKDTAATGPT (steps=20, Q=0.59, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep008_0_20.npz +[2026-08-22 19:59:51,739] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:A>H +[2026-08-22 20:00:12,736] [INFO] [train_post.py:710] Survivor mutant: SGRLKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGAVVADRRTRRAAP (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo152_s20_ep015_0_20.npz +[2026-08-22 20:00:13,166] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:D>L +[2026-08-22 20:00:16,112] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.412 +[2026-08-22 20:00:37,429] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:00:37,442] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:D>K +[2026-08-22 20:00:37,970] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:S>F;68:R>H +[2026-08-22 20:00:54,779] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=284K, U=1.025e8) +[2026-08-22 20:00:55,178] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:A>H +[2026-08-22 20:00:55,514] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=241K, U=1.219e8) +[2026-08-22 20:00:55,527] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['25:T>C'] +[2026-08-22 20:00:55,983] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:R>S +[2026-08-22 20:01:01,059] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=240K, U=1.037e8) +[2026-08-22 20:01:01,699] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:G>Y +[2026-08-22 20:01:06,976] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=204K, U=1.180e8) +[2026-08-22 20:01:08,096] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:S>W +[2026-08-22 20:01:58,061] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=239K, U=1.086e8) +[2026-08-22 20:01:58,521] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:S>P +[2026-08-22 20:02:02,945] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=205K, U=1.016e8) +[2026-08-22 20:02:03,409] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:T>R +[2026-08-22 20:02:22,881] [INFO] [train_post.py:710] Survivor mutant: PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo129_s20_ep000_0_20.npz +[2026-08-22 20:02:23,557] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:K>E;6:D>E +[2026-08-22 20:02:24,992] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=223K, U=1.085e8) +[2026-08-22 20:02:25,000] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['68:R>H'] +[2026-08-22 20:02:25,009] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:G>F;46:R>F +[2026-08-22 20:02:25,009] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:R>H +[2026-08-22 20:02:25,009] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:G>D;69:S>H;70:S>P +[2026-08-22 20:02:25,009] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:S>H;70:S>H +[2026-08-22 20:02:25,537] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:T>F;15:R>F +[2026-08-22 20:02:39,669] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=222K, U=1.134e8) +[2026-08-22 20:02:39,675] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['47:R>S'] +[2026-08-22 20:02:40,319] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:K>C +[2026-08-22 20:02:43,317] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.016e8) +[2026-08-22 20:02:43,714] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:R>C;27:V>C;74:A>E +[2026-08-22 20:03:13,358] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=221K, U=1.044e8) +[2026-08-22 20:03:22,565] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=223K, U=1.080e8) +[2026-08-22 20:03:23,217] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:K>R +[2026-08-22 20:03:43,653] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=223K, U=1.054e8) +[2026-08-22 20:03:44,100] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:E>F +[2026-08-22 20:03:57,533] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=240K, U=1.025e8) +[2026-08-22 20:03:57,553] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['42:T>R'] +[2026-08-22 20:03:57,942] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:03:57,981] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SGRLKKSPGVPKVVPVDDTE... (n_res=80) +[2026-08-22 20:03:58,259] [INFO] [pseudo_labels.py:75] 伪标签回流: 106 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 848 条） +[2026-08-22 20:04:03,483] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=201K, U=1.067e8) +[2026-08-22 20:04:03,991] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:V>K;58:A>S +[2026-08-22 20:04:15,348] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:04:15,409] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=EPVEEKRPTSKSREGAPRAP | 414s +[2026-08-22 20:04:17,832] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:04:25,672] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=210K, U=1.012e8) +[2026-08-22 20:04:25,683] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['5:K>E'] +[2026-08-22 20:04:26,158] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:T>G;8:A>E +[2026-08-22 20:04:32,479] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:04:42,723] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=196K, U=1.010e8) +[2026-08-22 20:04:42,728] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['11:K>C'] +[2026-08-22 20:04:43,410] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:D>C +[2026-08-22 20:04:56,180] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.138e8) +[2026-08-22 20:04:56,549] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:04:56,577] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RKSGDRVEPPESSESARPES... (n_res=80) +[2026-08-22 20:04:56,849] [INFO] [pseudo_labels.py:75] 伪标签回流: 106 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 848 条） +[2026-08-22 20:05:43,680] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=210K, U=1.047e8) +[2026-08-22 20:05:56,774] [INFO] [train_post.py:710] Survivor mutant: GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo17_s20_ep000_0_20.npz +[2026-08-22 20:05:57,394] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>Y +[2026-08-22 20:06:06,157] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=216K, U=1.021e8) +[2026-08-22 20:06:06,556] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:A>H +[2026-08-22 20:06:52,704] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=222K, U=1.163e8) +[2026-08-22 20:06:52,763] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:T>C +[2026-08-22 20:06:53,359] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:P>Q +[2026-08-22 20:07:05,306] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 328.83074951171875, 0.0) +[2026-08-22 20:07:14,926] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 288/400 (T=286K, U=1.012e8) +[2026-08-22 20:07:15,381] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:D>E;12:K>E;13:R>E +[2026-08-22 20:07:17,445] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:07:48,648] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=204K, U=1.055e8) +[2026-08-22 20:07:48,652] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['59:A>H'] +[2026-08-22 20:07:49,095] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:S>P +[2026-08-22 20:07:49,203] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 270.8333759903908, 0.0) +[2026-08-22 20:08:23,833] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:08:23,851] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:D>K +[2026-08-22 20:08:23,851] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:S>H;69:S>H +[2026-08-22 20:08:23,851] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:G>F;46:R>F +[2026-08-22 20:08:23,851] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:R>H;69:S>H;70:S>K +[2026-08-22 20:08:23,851] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:G>F;46:R>F;47:D>F +[2026-08-22 20:08:24,341] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>Y;72:R>K;73:A>K +[2026-08-22 20:08:36,728] [INFO] [train_post.py:710] Survivor mutant: GYKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDKPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo17_s20_ep000_1_20.npz +[2026-08-22 20:08:37,222] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:R>Y +[2026-08-22 20:09:09,308] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:09:09,949] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:S>N +[2026-08-22 20:09:27,618] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=253K, U=1.203e8) +[2026-08-22 20:09:28,213] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>Q +[2026-08-22 20:09:29,074] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=218K, U=1.159e8) +[2026-08-22 20:09:29,080] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['51:S>P'] +[2026-08-22 20:09:29,439] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:09:29,460] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDAVVETPGSPERGQS... (n_res=80) +[2026-08-22 20:09:29,694] [INFO] [pseudo_labels.py:75] 伪标签回流: 108 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 864 条） +[2026-08-22 20:09:31,331] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=233K, U=1.102e8) +[2026-08-22 20:09:31,376] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['6:D>E'] +[2026-08-22 20:09:31,532] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E +[2026-08-22 20:09:32,198] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:D>E;49:V>K;56:V>K +[2026-08-22 20:10:01,136] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=203K, U=1.046e8) +[2026-08-22 20:10:01,731] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:V>K +[2026-08-22 20:10:12,118] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:10:30,901] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 326.626735329628, 0.0) +[2026-08-22 20:10:35,288] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=197K, U=1.045e8) +[2026-08-22 20:10:35,778] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:10:35,803] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GAKTPEVSTVEEPGPRGKPT... (n_res=80) +[2026-08-22 20:10:36,355] [INFO] [pseudo_labels.py:75] 伪标签回流: 108 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 864 条） +[2026-08-22 20:10:36,360] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=GAKTPEVSTVEEPGPRGKPT | 1982s +[2026-08-22 20:10:37,450] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:10:49,339] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=178K, U=1.069e8) +[2026-08-22 20:10:52,742] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>N +[2026-08-22 20:11:14,367] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=198K, U=1.005e8) +[2026-08-22 20:11:14,374] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['40:K>Q'] +[2026-08-22 20:11:26,214] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=201K, U=1.052e8) +[2026-08-22 20:11:26,784] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:V>K +[2026-08-22 20:11:44,891] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:11:45,345] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:P>L +[2026-08-22 20:11:51,740] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=220K, U=1.033e8) +[2026-08-22 20:11:51,753] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['56:V>K'] +[2026-08-22 20:11:51,785] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:D>K;56:V>K +[2026-08-22 20:12:00,911] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 326.3324737548828, 0.0) +[2026-08-22 20:12:31,916] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 330.0, 0.0) +[2026-08-22 20:13:07,573] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=222K, U=1.148e8) +[2026-08-22 20:13:08,501] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:S>C +[2026-08-22 20:13:21,247] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:13:21,254] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:K>C;54:S>K;55:D>K +[2026-08-22 20:13:21,255] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:R>H +[2026-08-22 20:13:21,255] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:R>F +[2026-08-22 20:13:21,255] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:S>H;70:S>H +[2026-08-22 20:13:21,255] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:R>H;69:S>H;70:S>H +[2026-08-22 20:13:21,762] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:A>S;34:A>C;35:K>C +[2026-08-22 20:13:26,891] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=221K, U=1.028e8) +[2026-08-22 20:13:27,370] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:D>N +[2026-08-22 20:13:31,042] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.787566244602203, 330.0, 0.0) +[2026-08-22 20:13:35,644] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=216K, U=1.006e8) +[2026-08-22 20:13:35,688] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['56:V>K'] +[2026-08-22 20:13:36,394] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:13:36,412] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PKPEKETAEEVKRSSETGKS... (n_res=80) +[2026-08-22 20:13:38,433] [INFO] [pseudo_labels.py:75] 伪标签回流: 108 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 864 条） +[2026-08-22 20:13:38,436] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=PKPEKETAEEVKRSSETGKS | 1705s +[2026-08-22 20:13:39,442] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:13:44,444] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:13:44,853] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:K>S +[2026-08-22 20:14:22,216] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:14:24,735] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 307.70820105075836, 0.0) +[2026-08-22 20:14:37,903] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.1067 +[2026-08-22 20:14:37,956] [INFO] [train_post.py:1185] [ep 20] alpha=0.981 buffer=780 | wt=PTEDVESTRVRASKSRERPE | 7190s +[2026-08-22 20:14:39,270] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:14:44,861] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:14:45,268] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:V>H +[2026-08-22 20:15:22,471] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=244K, U=1.012e8) +[2026-08-22 20:15:22,486] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['35:K>C'] +[2026-08-22 20:15:23,054] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:K>F;2:K>F;60:K>F +[2026-08-22 20:15:25,434] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=258K, U=1.038e8) +[2026-08-22 20:15:25,440] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['18:D>N'] +[2026-08-22 20:15:25,896] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:K>L;43:P>L +[2026-08-22 20:15:28,218] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.057e8) +[2026-08-22 20:15:28,719] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>E +[2026-08-22 20:15:43,328] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:15:51,619] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=205K, U=1.089e8) +[2026-08-22 20:15:52,157] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:15:52,783] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>Q;43:K>Q +[2026-08-22 20:16:38,053] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=242K, U=1.147e8) +[2026-08-22 20:16:38,058] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['64:V>H'] +[2026-08-22 20:16:38,090] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:S>P +[2026-08-22 20:16:38,493] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:H>L +[2026-08-22 20:16:59,401] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=204K, U=1.201e8) +[2026-08-22 20:16:59,408] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['60:K>F'] +[2026-08-22 20:16:59,893] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:A>K +[2026-08-22 20:17:03,919] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:17:11,230] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=225K, U=1.009e8) +[2026-08-22 20:17:11,235] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['43:P>L', '5:K>L'] +[2026-08-22 20:17:19,884] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:17:32,323] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=275K, U=1.076e8) +[2026-08-22 20:17:32,740] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>E +[2026-08-22 20:18:13,965] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 285.7630009353161, 0.0) +[2026-08-22 20:18:23,021] [ERROR] [train_post.py:1031] [ep 7] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:18:28,835] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=252K, U=1.060e8) +[2026-08-22 20:18:28,845] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['43:K>Q'] +[2026-08-22 20:18:29,560] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:S>Q +[2026-08-22 20:18:35,132] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:18:35,553] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:P>L;63:Y>R +[2026-08-22 20:18:47,173] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2739 +[2026-08-22 20:18:47,201] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=380 | wt=VVRDKFPFKRASSDSESGPV | 9332s +[2026-08-22 20:18:47,946] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=266K, U=1.103e8) +[2026-08-22 20:18:49,022] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:18:57,509] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.58871114254, 0.0) +[2026-08-22 20:19:24,529] [INFO] [train_post.py:710] Survivor mutant: KKATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSGRDRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo132_s20_ep004_0_20.npz +[2026-08-22 20:19:25,022] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:19:25,044] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KKATPTGTKARDATRPTGVK... (n_res=80) +[2026-08-22 20:19:25,971] [INFO] [pseudo_labels.py:75] 伪标签回流: 109 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 872 条） +[2026-08-22 20:19:38,812] [INFO] [train_post.py:710] Survivor mutant: RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep014_0_20.npz +[2026-08-22 20:19:39,200] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:E>H +[2026-08-22 20:19:39,382] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:19:39,994] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>Y +[2026-08-22 20:19:42,960] [ERROR] [train_post.py:1031] [ep 8] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:20:19,383] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:20:19,874] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>N +[2026-08-22 20:20:55,221] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 295.6515410244465, 0.0) +[2026-08-22 20:21:01,211] [ERROR] [train_post.py:1031] [ep 9] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:21:05,160] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=192K, U=1.012e8) +[2026-08-22 20:21:05,747] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:R>Q +[2026-08-22 20:21:06,500] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 270/400 (T=308K, U=1.066e8) +[2026-08-22 20:21:06,515] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['63:Y>R'] +[2026-08-22 20:21:14,572] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:21:58,271] [INFO] [train_post.py:710] Survivor mutant: RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPHEASSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep014_1_20.npz +[2026-08-22 20:21:58,657] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:A>E +[2026-08-22 20:22:12,258] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=250K, U=1.073e8) +[2026-08-22 20:22:12,283] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['2:A>Y'] +[2026-08-22 20:22:15,111] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:A>Y +[2026-08-22 20:22:25,405] [ERROR] [train_post.py:1031] [ep 10] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:22:25,497] [INFO] [train_post.py:1185] [ep 10] alpha=0.994 buffer=220 | wt=EPVEEKRPTSKSREGAPRAP | 1504s +[2026-08-22 20:22:26,025] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:22:29,327] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:22:29,363] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:Y>R +[2026-08-22 20:22:31,038] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=196K, U=1.033e8) +[2026-08-22 20:22:31,236] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['80:R>N'] +[2026-08-22 20:22:33,339] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=192K, U=1.019e8) +[2026-08-22 20:22:33,383] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:K>C +[2026-08-22 20:22:34,052] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:K>N;12:A>C +[2026-08-22 20:22:35,367] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:22:35,425] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:P>F +[2026-08-22 20:22:42,968] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:22:43,429] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:T>E +[2026-08-22 20:22:55,959] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 327.6291205883026, 0.0) +[2026-08-22 20:23:48,121] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:23:48,562] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:S>W;74:R>I +[2026-08-22 20:23:49,115] [ERROR] [train_post.py:1031] [ep 11] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:24:11,572] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:24:12,010] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:H>L +[2026-08-22 20:24:20,920] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 267/400 (T=305K, U=1.026e8) +[2026-08-22 20:24:21,269] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:24:21,301] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RKSGDRVEPPESSESARPES... (n_res=80) +[2026-08-22 20:24:21,453] [INFO] [pseudo_labels.py:75] 伪标签回流: 111 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 888 条） +[2026-08-22 20:24:36,382] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=234K, U=1.013e8) +[2026-08-22 20:24:36,385] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['52:A>Y'] +[2026-08-22 20:24:36,400] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>Y +[2026-08-22 20:24:37,944] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:P>E +[2026-08-22 20:24:48,994] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=231K, U=1.070e8) +[2026-08-22 20:24:48,998] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['12:A>C'] +[2026-08-22 20:24:49,006] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:D>W +[2026-08-22 20:24:49,608] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:G>C +[2026-08-22 20:24:50,207] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:24:59,917] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=213K, U=1.080e8) +[2026-08-22 20:25:00,599] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:V>C +[2026-08-22 20:25:12,901] [ERROR] [train_post.py:1031] [ep 12] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:25:34,359] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.015e8) +[2026-08-22 20:25:40,160] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 322.1267032623291, 0.0) +[2026-08-22 20:25:47,030] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 330/400 (T=296K, U=1.015e8) +[2026-08-22 20:25:47,039] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['7:T>E'] +[2026-08-22 20:25:47,047] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E +[2026-08-22 20:25:47,047] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E;48:D>E +[2026-08-22 20:25:47,496] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:A>E +[2026-08-22 20:26:39,845] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_06/denovo3_s20.cif +[2026-08-22 20:26:39,857] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DKPKESSTSKAEVRATKVVTSSRGVDKGEE... n_res=80 +[2026-08-22 20:26:39,871] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 20:26:39,871] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 20:26:40,760] [ERROR] [train_post.py:1031] [ep 13] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:26:41,711] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=222K, U=1.178e8) +[2026-08-22 20:26:41,745] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['80:G>C'] +[2026-08-22 20:26:42,359] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>P +[2026-08-22 20:26:54,231] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 302/400 (T=328K, U=1.003e8) +[2026-08-22 20:26:54,237] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['66:H>L'] +[2026-08-22 20:26:54,250] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:Q>P +[2026-08-22 20:26:54,828] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.3175 +[2026-08-22 20:26:54,829] [INFO] [train_post.py:1185] [ep 10] alpha=0.993 buffer=280 | wt=AKDEPDAVVETPGSPERGQS | 9267s +[2026-08-22 20:26:55,556] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:26:55,837] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=191K, U=1.090e8) +[2026-08-22 20:27:03,088] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=249K, U=1.001e8) +[2026-08-22 20:27:03,819] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>W +[2026-08-22 20:27:04,933] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:27:05,403] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:A>V +[2026-08-22 20:27:42,864] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=205K, U=1.033e8) +[2026-08-22 20:27:42,897] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['8:A>E'] +[2026-08-22 20:27:42,922] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E +[2026-08-22 20:27:42,923] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:T>E;57:G>E +[2026-08-22 20:27:43,495] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:D>K;49:V>K +[2026-08-22 20:28:00,939] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 318.8541160225868, 0.0) +[2026-08-22 20:28:10,924] [ERROR] [train_post.py:1031] [ep 14] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:28:18,607] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.3888754844665527, 329.11203122138977, 0.0) +[2026-08-22 20:28:20,717] [ERROR] [train_post.py:1031] [ep 15] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:29:04,005] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=195K, U=1.029e8) +[2026-08-22 20:29:04,025] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>Y +[2026-08-22 20:29:04,600] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>Y +[2026-08-22 20:29:07,044] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=244K, U=1.142e8) +[2026-08-22 20:29:10,785] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=245K, U=1.105e8) +[2026-08-22 20:29:10,816] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 42:T>R;43:P>R;62:K>R +[2026-08-22 20:29:11,259] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:K>F +[2026-08-22 20:29:18,993] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:29:19,530] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:D>C +[2026-08-22 20:29:24,312] [INFO] [train_post.py:841] Quick-check passed: U=-1370046.3 kcal/mol, initiating dual-path exploration +[2026-08-22 20:29:33,664] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:29:34,101] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:H>L +[2026-08-22 20:29:47,371] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=218K, U=1.039e8) +[2026-08-22 20:29:47,375] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['49:V>K'] +[2026-08-22 20:29:47,381] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E;13:R>E +[2026-08-22 20:30:57,498] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=221K, U=1.173e8) +[2026-08-22 20:30:58,416] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2804 +[2026-08-22 20:30:58,417] [INFO] [train_post.py:1185] [ep 20] alpha=0.984 buffer=580 | wt=SGRLKKSPGVPKVVPVDDTE | 15285s +[2026-08-22 20:30:58,865] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=194K, U=1.055e8) +[2026-08-22 20:30:58,990] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:31:02,177] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=223K, U=1.054e8) +[2026-08-22 20:31:02,699] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:G>F +[2026-08-22 20:31:14,658] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 284.83483965694904, 0.0) +[2026-08-22 20:31:17,708] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.26746392250061, 287.2301256656647, 0.0) +[2026-08-22 20:31:33,459] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.157e8) +[2026-08-22 20:31:33,471] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:S>P +[2026-08-22 20:32:05,076] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.909831285476685, 330.0, 0.0) +[2026-08-22 20:32:31,099] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 294.81453108787537, 0.0) +[2026-08-22 20:32:32,373] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.327 +[2026-08-22 20:32:33,125] [ERROR] [train_post.py:1031] [ep 16] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:32:33,740] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:32:33,751] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E;7:T>E +[2026-08-22 20:32:33,751] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:T>E +[2026-08-22 20:32:34,182] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:D>E +[2026-08-22 20:32:48,410] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:32:49,256] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>N +[2026-08-22 20:32:53,815] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 20:33:16,071] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:33:16,478] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:E>S +[2026-08-22 20:33:20,692] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=202K, U=1.028e8) +[2026-08-22 20:33:21,216] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:S>F +[2026-08-22 20:33:34,855] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.042930364608765, 315.57304096221924, 0.0) +[2026-08-22 20:33:40,754] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 313.17986965179443, 0.0) +[2026-08-22 20:33:58,220] [ERROR] [train_post.py:1031] [ep 17] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:34:01,498] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:34:01,508] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>Y +[2026-08-22 20:34:01,508] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:A>Y +[2026-08-22 20:34:01,508] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>Y +[2026-08-22 20:34:02,001] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:S>E +[2026-08-22 20:34:08,259] [ERROR] [train_post.py:1031] [ep 18] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:34:09,019] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:34:09,496] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:E>F +[2026-08-22 20:34:18,437] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=193K, U=1.020e8) +[2026-08-22 20:34:18,446] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['48:D>E'] +[2026-08-22 20:34:18,451] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:T>E +[2026-08-22 20:34:18,451] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E;12:K>E;13:R>E +[2026-08-22 20:34:18,929] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:P>K;80:P>D +[2026-08-22 20:34:19,014] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 20:34:19,014] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E;48:D>E +[2026-08-22 20:34:27,900] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0054033994674683, 308.1257740110159, 0.0) +[2026-08-22 20:34:53,661] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:34:53,669] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:G>R +[2026-08-22 20:34:53,670] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:G>R +[2026-08-22 20:34:53,670] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:D>N +[2026-08-22 20:35:02,600] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:35:03,209] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>Q +[2026-08-22 20:35:21,517] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=218K, U=1.007e8) +[2026-08-22 20:35:22,043] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:V>K;57:D>K;58:A>K +[2026-08-22 20:35:25,744] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=225K, U=1.044e8) +[2026-08-22 20:35:25,788] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['80:R>N'] +[2026-08-22 20:35:25,858] [INFO] [train_post.py:710] Survivor mutant: RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPESESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep015_0_20.npz +[2026-08-22 20:35:26,262] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:P>Q;75:A>Q +[2026-08-22 20:35:28,533] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:S>N +[2026-08-22 20:35:48,111] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:35:48,696] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>S +[2026-08-22 20:36:31,903] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.062e8) +[2026-08-22 20:36:32,374] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:T>P +[2026-08-22 20:36:43,234] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 313.08718049526215, 0.0) +[2026-08-22 20:36:54,690] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=252K, U=1.009e8) +[2026-08-22 20:36:55,234] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:S>Y +[2026-08-22 20:37:06,461] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.025e8) +[2026-08-22 20:37:06,851] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:A>Q +[2026-08-22 20:37:11,974] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=228K, U=1.019e8) +[2026-08-22 20:37:11,980] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['41:A>Q'] +[2026-08-22 20:37:11,994] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:D>C;25:T>C +[2026-08-22 20:37:11,994] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:R>S +[2026-08-22 20:37:11,994] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:K>C +[2026-08-22 20:37:11,995] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 24:S>C;25:T>C;62:P>C +[2026-08-22 20:37:12,599] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:D>W +[2026-08-22 20:37:14,317] [ERROR] [train_post.py:1031] [ep 19] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:37:14,993] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=222K, U=1.146e8) +[2026-08-22 20:37:15,548] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:A>K;63:P>K +[2026-08-22 20:37:29,590] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=214K, U=1.117e8) +[2026-08-22 20:37:31,999] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=206K, U=1.012e8) +[2026-08-22 20:37:32,630] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:D>S;80:P>D +[2026-08-22 20:37:32,712] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 20:37:32,713] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E;7:T>E +[2026-08-22 20:37:32,713] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E;7:T>E +[2026-08-22 20:37:32,713] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:T>E +[2026-08-22 20:37:33,245] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:K>D +[2026-08-22 20:37:34,489] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:38:03,079] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:38:03,527] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:K>M;11:A>P +[2026-08-22 20:38:42,379] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=266K, U=1.014e8) +[2026-08-22 20:38:42,893] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:R>H +[2026-08-22 20:38:48,200] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:38:48,207] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:G>R +[2026-08-22 20:38:48,631] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:T>I +[2026-08-22 20:38:51,962] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=205K, U=1.114e8) +[2026-08-22 20:38:51,972] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['25:S>Y'] +[2026-08-22 20:38:52,613] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:T>R +[2026-08-22 20:38:53,819] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.060e8) +[2026-08-22 20:38:53,836] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['75:A>Q'] +[2026-08-22 20:38:54,207] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:38:54,237] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RKSGDRVEPPESSESARPES... (n_res=80) +[2026-08-22 20:38:54,359] [INFO] [pseudo_labels.py:75] 伪标签回流: 112 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 896 条） +[2026-08-22 20:39:12,848] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=219K, U=1.000e8) +[2026-08-22 20:39:12,859] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:T>C +[2026-08-22 20:39:13,476] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:D>W +[2026-08-22 20:39:19,565] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=249K, U=1.044e8) +[2026-08-22 20:39:20,061] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:S>K;55:D>K;56:V>K +[2026-08-22 20:39:39,634] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=224K, U=1.054e8) +[2026-08-22 20:39:40,251] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:S>P;37:A>P +[2026-08-22 20:39:55,178] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=220K, U=1.034e8) +[2026-08-22 20:39:55,621] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:A>R +[2026-08-22 20:40:16,396] [ERROR] [train_post.py:1031] [ep 20] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:40:16,867] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3909 +[2026-08-22 20:40:16,868] [INFO] [train_post.py:1185] [ep 20] alpha=0.987 buffer=420 | wt=EPVEEKRPTSKSREGAPRAP | 2575s +[2026-08-22 20:40:17,408] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:40:42,254] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=242K, U=1.041e8) +[2026-08-22 20:40:42,258] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['19:T>I'] +[2026-08-22 20:41:00,811] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=206K, U=1.026e8) +[2026-08-22 20:41:00,816] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['56:V>K'] +[2026-08-22 20:41:00,824] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:V>K +[2026-08-22 20:41:09,478] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 317.35306760668755, 0.0) +[2026-08-22 20:41:18,593] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHHRDPKDTAATGPT (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep012_0_20.npz +[2026-08-22 20:41:19,023] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:41:19,064] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDAVVETPGSPERGQS... (n_res=80) +[2026-08-22 20:41:19,292] [INFO] [pseudo_labels.py:75] 伪标签回流: 113 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 904 条） +[2026-08-22 20:41:21,028] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=227K, U=1.107e8) +[2026-08-22 20:41:21,040] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['34:D>W'] +[2026-08-22 20:41:21,123] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=236K, U=1.125e8) +[2026-08-22 20:41:29,274] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 20:41:57,914] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=242K, U=1.021e8) +[2026-08-22 20:41:57,927] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E +[2026-08-22 20:42:27,936] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 275/400 (T=296K, U=1.056e8) +[2026-08-22 20:42:28,385] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:V>M;14:R>M +[2026-08-22 20:42:29,841] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:42:30,394] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:A>K +[2026-08-22 20:42:53,466] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:42:53,472] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:A>Y +[2026-08-22 20:42:53,472] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>Y +[2026-08-22 20:42:53,859] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:P>R +[2026-08-22 20:43:23,111] [ERROR] [train_post.py:1031] [ep 21] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:43:23,249] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 20:44:27,577] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=221K, U=1.034e8) +[2026-08-22 20:44:27,585] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:S>K;55:D>K +[2026-08-22 20:44:27,586] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:R>F;47:D>F +[2026-08-22 20:44:27,586] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:S>F;68:R>H;69:S>H +[2026-08-22 20:44:27,586] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:R>H;69:S>H +[2026-08-22 20:44:28,056] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:K>A;2:K>F;46:R>A +[2026-08-22 20:44:45,135] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:44:45,934] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:S>C +[2026-08-22 20:44:48,848] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 308.1210958957672, 0.0) +[2026-08-22 20:44:52,396] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=234K, U=1.208e8) +[2026-08-22 20:44:52,838] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:S>R;37:K>R +[2026-08-22 20:45:02,482] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 271.3008810430765, 0.0) +[2026-08-22 20:45:24,342] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 310.36181139945984, 0.0) +[2026-08-22 20:45:28,335] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=182K, U=1.233e8) +[2026-08-22 20:45:28,369] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>Y +[2026-08-22 20:45:28,369] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>Y +[2026-08-22 20:45:28,369] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:A>Y +[2026-08-22 20:45:58,450] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 325.3905254602432, 0.0) +[2026-08-22 20:46:01,935] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:46:22,347] [ERROR] [train_post.py:1031] [ep 22] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:46:25,046] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.449497938156128, 330.0, 0.0) +[2026-08-22 20:46:26,165] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:46:26,724] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:E>K +[2026-08-22 20:46:28,971] [ERROR] [train_post.py:1031] [ep 23] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:46:36,138] [ERROR] [train_post.py:1031] [ep 24] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:46:41,332] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:46:42,769] [ERROR] [train_post.py:1031] [ep 25] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:46:49,490] [ERROR] [train_post.py:1031] [ep 26] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:46:56,222] [ERROR] [train_post.py:1031] [ep 27] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:46:56,540] [INFO] [train_post.py:710] Survivor mutant: AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRVSGADRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo132_s20_ep006_0_20.npz +[2026-08-22 20:46:56,557] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:V>K +[2026-08-22 20:46:56,557] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:R>F +[2026-08-22 20:46:57,016] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:46:57,044] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AFATPTGTKARDATRPTGVK... (n_res=80) +[2026-08-22 20:46:57,795] [INFO] [pseudo_labels.py:75] 伪标签回流: 114 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 912 条） +[2026-08-22 20:47:02,661] [ERROR] [train_post.py:1031] [ep 28] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:47:15,236] [INFO] [train_post.py:710] Survivor mutant: DKPKESSTSKAEVRATKVVTSSRGVDKGEEGEPEDRRAVKVPDRSRPSEGATPSARTSVRSKVDRADDTTTEPSTADTVV (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo3_s20_ep000_0_20.npz +[2026-08-22 20:47:15,640] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:K>R;38:A>R;39:V>R +[2026-08-22 20:47:19,780] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:47:22,134] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:47:22,146] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:A>Q +[2026-08-22 20:47:22,146] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:T>C +[2026-08-22 20:47:22,146] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:R>S +[2026-08-22 20:47:22,146] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:K>C +[2026-08-22 20:47:22,752] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:A>C;27:P>C +[2026-08-22 20:47:37,452] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:47:37,843] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>Q +[2026-08-22 20:48:14,714] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=195K, U=1.026e8) +[2026-08-22 20:48:15,166] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:T>I +[2026-08-22 20:48:24,757] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 284/400 (T=252K, U=1.076e8) +[2026-08-22 20:48:24,967] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['70:S>C'] +[2026-08-22 20:48:26,094] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 293.5798053741455, 0.0) +[2026-08-22 20:48:27,908] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:K>F +[2026-08-22 20:48:33,467] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:48:33,472] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:Y>R;64:R>H;65:R>I +[2026-08-22 20:48:33,472] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:G>N +[2026-08-22 20:48:33,472] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:G>R +[2026-08-22 20:48:40,725] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 314.2961006164551, 0.0) +[2026-08-22 20:49:44,852] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:49:44,866] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:A>Y +[2026-08-22 20:49:44,866] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>Y +[2026-08-22 20:49:45,320] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:R>C +[2026-08-22 20:49:45,465] [INFO] [train_post.py:710] Survivor mutant: DKPKESSTSKAEVRATKVVTSSRGVDKGEEGEPEDSRRRKVPDRSRPSEGATPSARTSVRSKVDRADDTTTEPSTADTVV (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo3_s20_ep000_1_20.npz +[2026-08-22 20:49:45,921] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:V>R +[2026-08-22 20:49:47,477] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=261K, U=1.024e8) +[2026-08-22 20:49:48,021] [ERROR] [train_post.py:1031] [ep 7] Failed to build parent structure, skipping sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 181/400 (T=223K, U=1.135e8) +[2026-08-22 20:49:48,115] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:P>C +[2026-08-22 20:49:54,174] [INFO] [train_post.py:710] Survivor mutant: RKSGDRVEPPESSESARPESGEKRSRVVKETAGSEEKPEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep016_0_20.npz +[2026-08-22 20:49:54,555] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:V>C +[2026-08-22 20:49:55,679] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:49:55,686] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 42:T>R +[2026-08-22 20:50:04,117] [ERROR] [train_post.py:1031] [ep 29] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:50:04,968] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:50:06,620] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=187K, U=1.009e8) +[2026-08-22 20:50:06,640] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:T>E +[2026-08-22 20:50:06,640] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:T>E +[2026-08-22 20:50:06,640] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E;7:T>P +[2026-08-22 20:50:07,271] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:K>D;65:A>D;80:P>D +[2026-08-22 20:50:07,357] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 20:50:51,570] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:50:54,108] [INFO] [train_post.py:710] Survivor mutant: VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep014_0_20.npz +[2026-08-22 20:50:54,626] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:S>W +[2026-08-22 20:51:05,145] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_07/denovo120_s20.cif +[2026-08-22 20:51:05,156] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DKTDTERGTGSSPKGRSPSKSESKASKGVE... n_res=80 +[2026-08-22 20:51:05,215] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 20:51:05,215] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 20:51:58,802] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=232K, U=1.196e8) +[2026-08-22 20:51:59,553] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:D>C;19:K>C;20:P>C +[2026-08-22 20:52:04,814] [INFO] [train_post.py:710] Survivor mutant: DKPKESSTSKAEVRATKVVTSSRGVDKGEEGEPEDSKARKVPDRSRPSEGATPSARTSVRSKVDRADDTTTEPSTADTVV (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo3_s20_ep000_2_20.npz +[2026-08-22 20:52:05,236] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:A>P;39:V>R;60:R>W +[2026-08-22 20:52:05,297] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:52:05,712] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:P>F +[2026-08-22 20:52:05,742] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=217K, U=1.052e8) +[2026-08-22 20:52:06,212] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:R>E +[2026-08-22 20:52:10,299] [INFO] [train_post.py:710] Survivor mutant: RKSGDRVEPPESSESARPESGEKRSRCVKETAGSEEKPESESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR (steps=20, Q=0.57, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep016_1_20.npz +[2026-08-22 20:52:10,686] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:G>Q +[2026-08-22 20:52:37,953] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:53:03,835] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=209K, U=1.002e8) +[2026-08-22 20:53:03,865] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['71:S>W'] +[2026-08-22 20:53:04,559] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 273.85658568143845, 0.0) +[2026-08-22 20:53:04,695] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:53:05,137] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVRDKFPFFRASSDSESGPV... (n_res=80) +[2026-08-22 20:53:07,526] [INFO] [pseudo_labels.py:75] 伪标签回流: 120 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 960 条） +[2026-08-22 20:53:47,371] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=223K, U=1.219e8) +[2026-08-22 20:53:47,763] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>S +[2026-08-22 20:53:51,785] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:53:51,794] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:K>R;63:Y>R +[2026-08-22 20:53:52,238] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:V>R +[2026-08-22 20:54:00,276] [INFO] [train_post.py:841] Quick-check passed: U=-1317801.0 kcal/mol, initiating dual-path exploration +[2026-08-22 20:54:04,713] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.636793851852417, 301.35878348350525, 0.0) +[2026-08-22 20:54:09,567] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=214K, U=1.030e8) +[2026-08-22 20:54:10,027] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:P>R +[2026-08-22 20:54:15,977] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=233K, U=1.002e8) +[2026-08-22 20:54:16,596] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:A>F;23:G>F +[2026-08-22 20:54:25,077] [INFO] [train_post.py:710] Survivor mutant: DKPKESSTSKAEVRATKVVTSSRGVDKGEEGEPEDSKPRKVPDRSRPSEGATPSARTSVWSKVDRADDTTTEPSTADTVV (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo3_s20_ep000_3_20.npz +[2026-08-22 20:54:25,487] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:S>M +[2026-08-22 20:54:27,472] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:54:27,480] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E;7:T>E +[2026-08-22 20:54:27,922] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:K>D;65:A>D;80:P>D +[2026-08-22 20:54:28,007] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 20:54:28,415] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:P>S;51:E>K;80:P>R +[2026-08-22 20:54:42,959] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 272/400 (T=309K, U=1.069e8) +[2026-08-22 20:54:43,383] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:A>I +[2026-08-22 20:55:18,475] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=212K, U=1.035e8) +[2026-08-22 20:55:18,859] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:R>E;40:S>E +[2026-08-22 20:55:23,715] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:55:24,242] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:A>K +[2026-08-22 20:56:13,345] [INFO] [train_post.py:710] Survivor mutant: SGRLKKSPGVPKRVPVDDTEVVEGETPGRSAARRSSRIIPRTPKVVVDRDRDSPVPGRTTEKYRRRGAVVADRRTRRAAP (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo152_s20_ep026_0_20.npz +[2026-08-22 20:56:13,785] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:K>R +[2026-08-22 20:56:21,110] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=226K, U=1.044e8) +[2026-08-22 20:56:28,625] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.002e8) +[2026-08-22 20:56:29,375] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=252K, U=1.109e8) +[2026-08-22 20:56:30,452] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:56:30,599] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: DKPKESSTSKAEVRATKVVT... (n_res=80) +[2026-08-22 20:56:32,874] [INFO] [pseudo_labels.py:75] 伪标签回流: 122 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 976 条） +[2026-08-22 20:56:32,911] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=DKPKESSTSKAEVRATKVVT | 1622s +[2026-08-22 20:56:36,868] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 20:56:45,155] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=224K, U=1.033e8) +[2026-08-22 20:56:45,601] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:S>E +[2026-08-22 20:57:01,995] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=236K, U=1.012e8) +[2026-08-22 20:57:01,999] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['51:E>K'] +[2026-08-22 20:57:02,475] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:V>E +[2026-08-22 20:57:14,445] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.380 +[2026-08-22 20:57:31,632] [INFO] [train_post.py:710] Survivor mutant: RKSGDEVEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep016_2_20.npz +[2026-08-22 20:57:31,979] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:57:32,013] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RKSGDRVEPPESSESARPES... (n_res=80) +[2026-08-22 20:57:32,515] [INFO] [pseudo_labels.py:75] 伪标签回流: 123 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 984 条） +[2026-08-22 20:57:37,656] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=250K, U=1.051e8) +[2026-08-22 20:57:37,664] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['33:A>K'] +[2026-08-22 20:57:38,198] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:G>F;46:A>F;47:D>F +[2026-08-22 20:58:09,481] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.014e8) +[2026-08-22 20:58:09,495] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['62:K>R'] +[2026-08-22 20:58:09,967] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:58:10,022] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SGRLKKSPGVPKRVPVDDTE... (n_res=80) +[2026-08-22 20:58:10,694] [INFO] [pseudo_labels.py:75] 伪标签回流: 123 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 984 条） +[2026-08-22 20:58:42,111] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=202K, U=1.070e8) +[2026-08-22 20:58:42,115] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['63:S>E'] +[2026-08-22 20:59:07,202] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=208K, U=1.224e8) +[2026-08-22 20:59:07,807] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:R>D;80:P>D +[2026-08-22 20:59:07,896] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 20:59:07,896] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E;56:V>E +[2026-08-22 21:00:09,054] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 272/400 (T=283K, U=1.031e8) +[2026-08-22 21:00:09,063] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['45:G>F'] +[2026-08-22 21:00:09,595] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:D>K +[2026-08-22 21:00:57,711] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=360 | wt=KVDKDPKRSGKAAKRKPDKP | 9445s +[2026-08-22 21:00:58,655] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 21:01:10,788] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:01:18,946] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:01:28,194] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:01:28,264] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=DKTDTERGTGSSPKGRSPSK | 443s +[2026-08-22 21:01:30,417] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 21:01:40,089] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 260.0, 0.0) +[2026-08-22 21:01:49,626] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.4260196685791016, 330.0, 0.0) +[2026-08-22 21:02:04,878] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=222K, U=1.007e8) +[2026-08-22 21:02:04,889] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['55:D>K'] +[2026-08-22 21:02:05,365] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:A>F;47:D>F +[2026-08-22 21:02:06,059] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:02:12,135] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 261.6531927585602, 0.0) +[2026-08-22 21:02:53,429] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.8519428968429565, 313.89200407266617, 0.0) +[2026-08-22 21:03:04,647] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:03:05,652] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:03:06,124] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:03:06,624] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:V>N +[2026-08-22 21:03:21,574] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:03:22,038] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:D>N +[2026-08-22 21:03:31,879] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:03:31,886] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E;7:T>E +[2026-08-22 21:03:32,306] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:K>D;65:A>D +[2026-08-22 21:03:48,902] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=200K, U=1.021e8) +[2026-08-22 21:03:48,906] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['46:A>F', '47:D>F'] +[2026-08-22 21:03:48,907] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:D>K;57:D>S +[2026-08-22 21:03:49,433] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:A>D;42:R>Y;43:V>D +[2026-08-22 21:04:07,122] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:04:07,548] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:A>Y +[2026-08-22 21:04:27,003] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:04:27,433] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:04:30,424] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:04:55,156] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=216K, U=1.042e8) +[2026-08-22 21:04:55,163] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['52:D>N'] +[2026-08-22 21:05:02,682] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.812162399292, 0.0) +[2026-08-22 21:05:04,776] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.0201492309570312, 324.2005863189697, 0.0) +[2026-08-22 21:05:16,150] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=179K, U=1.109e8) +[2026-08-22 21:05:16,155] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['64:K>D'] +[2026-08-22 21:05:16,167] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:T>E +[2026-08-22 21:05:16,658] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:P>K +[2026-08-22 21:05:34,966] [INFO] [train_post.py:710] Survivor mutant: VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENKR (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep015_0_20.npz +[2026-08-22 21:05:36,282] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:P>F +[2026-08-22 21:05:46,019] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:05:46,422] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:T>I +[2026-08-22 21:05:52,363] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:06:16,629] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:06:17,017] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:06:17,065] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:V>R +[2026-08-22 21:06:17,412] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:R>E +[2026-08-22 21:06:37,173] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=252K, U=1.017e8) +[2026-08-22 21:06:37,691] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:V>K;57:D>K +[2026-08-22 21:07:08,956] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=288K, U=1.000e8) +[2026-08-22 21:07:09,378] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>Y +[2026-08-22 21:07:12,862] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=197K, U=1.241e8) +[2026-08-22 21:07:13,308] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:07:13,384] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:07:13,799] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:P>S;3:P>D;80:P>D +[2026-08-22 21:07:13,880] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:07:17,279] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:07:26,421] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.040e8) +[2026-08-22 21:07:33,581] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.3166928291321, 0.0) +[2026-08-22 21:07:35,573] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:07:37,259] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=193K, U=1.065e8) +[2026-08-22 21:07:37,807] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:P>N +[2026-08-22 21:08:22,179] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.056e8) +[2026-08-22 21:08:22,621] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:R>P +[2026-08-22 21:08:30,403] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 328.88975501060486, 0.0) +[2026-08-22 21:08:31,033] [INFO] [train_post.py:710] Survivor mutant: RKSGDEVEPPESSESARPESGEKRSRVVKETAGSEEKPEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep017_0_20.npz +[2026-08-22 21:08:31,440] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:V>C;28:V>C +[2026-08-22 21:08:49,746] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:08:54,392] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:08:54,795] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:A>P;47:A>P +[2026-08-22 21:09:00,179] [INFO] [train_post.py:710] Survivor mutant: AFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGADRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo132_s20_ep007_0_20.npz +[2026-08-22 21:09:00,667] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:09:00,693] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AFATPTGTKARDATRPTGVK... (n_res=80) +[2026-08-22 21:09:01,051] [INFO] [pseudo_labels.py:75] 伪标签回流: 126 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1008 条） +[2026-08-22 21:09:12,981] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=235K, U=1.048e8) +[2026-08-22 21:09:13,407] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:R>E +[2026-08-22 21:09:40,533] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.097e8) +[2026-08-22 21:09:44,126] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:09:44,255] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVRDKFPFFRASSDSESGPV... (n_res=80) +[2026-08-22 21:09:46,844] [INFO] [pseudo_labels.py:75] 伪标签回流: 126 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1008 条） +[2026-08-22 21:09:51,643] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=196K, U=1.057e8) +[2026-08-22 21:09:56,724] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:09:56,759] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:G>C;24:S>C;25:T>C +[2026-08-22 21:09:56,759] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:R>S +[2026-08-22 21:09:56,760] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:K>C +[2026-08-22 21:09:56,760] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:G>C;24:S>C;25:T>C +[2026-08-22 21:09:57,325] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>C +[2026-08-22 21:10:07,397] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=212K, U=1.022e8) +[2026-08-22 21:10:07,402] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['27:V>C'] +[2026-08-22 21:10:07,814] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>E +[2026-08-22 21:10:12,211] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 267.40068089962006, 0.0) +[2026-08-22 21:10:18,707] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:10:42,218] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.008e8) +[2026-08-22 21:11:14,884] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=222K, U=1.161e8) +[2026-08-22 21:11:15,337] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>Y +[2026-08-22 21:11:36,228] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:11:36,850] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:T>G +[2026-08-22 21:11:45,400] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.919955372810364, 265.3330149650574, 0.0) +[2026-08-22 21:11:49,661] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:12:00,159] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=244K, U=1.077e8) +[2026-08-22 21:12:00,173] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 27:V>C +[2026-08-22 21:12:00,173] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:V>E;38:P>Q +[2026-08-22 21:12:00,551] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:S>E;38:P>E +[2026-08-22 21:12:35,522] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:12:37,711] [INFO] [train_post.py:710] Survivor mutant: KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAQKKSPRSSVSKVGDRVKTDCPDRRSPGSVGPEAPGPKPG (steps=20, Q=0.66, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo146_s20_ep012_0_20.npz +[2026-08-22 21:12:38,301] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:K>L +[2026-08-22 21:13:06,050] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:13:06,584] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:K>P +[2026-08-22 21:13:13,962] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:13:30,964] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=245K, U=1.064e8) +[2026-08-22 21:13:30,968] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['2:A>Y'] +[2026-08-22 21:13:31,389] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:P>I +[2026-08-22 21:13:32,487] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:13:47,154] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=239K, U=1.030e8) +[2026-08-22 21:13:47,535] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:P>E +[2026-08-22 21:13:53,387] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=178K, U=1.059e8) +[2026-08-22 21:13:53,938] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:R>D;80:P>D +[2026-08-22 21:13:54,024] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:13:54,590] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:13:54,667] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:13:55,195] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:P>S +[2026-08-22 21:13:58,852] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:13:58,870] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:D>N +[2026-08-22 21:13:59,274] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:E>R +[2026-08-22 21:14:41,655] [ERROR] [train_post.py:1031] [ep 7] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:14:54,919] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:14:55,356] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:H>F +[2026-08-22 21:14:56,911] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=259K, U=1.151e8) +[2026-08-22 21:14:57,593] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:K>R +[2026-08-22 21:15:05,912] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=203K, U=1.061e8) +[2026-08-22 21:15:06,320] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>E +[2026-08-22 21:15:23,484] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=221K, U=1.024e8) +[2026-08-22 21:15:23,966] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:R>P +[2026-08-22 21:15:26,387] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=218K, U=1.169e8) +[2026-08-22 21:15:26,750] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:15:26,787] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RKSGDEVEPPESSESARPES... (n_res=80) +[2026-08-22 21:15:27,018] [INFO] [pseudo_labels.py:75] 伪标签回流: 127 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1016 条） +[2026-08-22 21:15:47,086] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.069e8) +[2026-08-22 21:15:47,090] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['61:E>R'] +[2026-08-22 21:15:47,098] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:T>I;20:E>I;21:V>I +[2026-08-22 21:15:47,696] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 21:15:50,547] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=182K, U=1.009e8) +[2026-08-22 21:15:51,105] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:A>S;66:P>S +[2026-08-22 21:16:05,137] [ERROR] [train_post.py:1031] [ep 8] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:16:40,788] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=206K, U=1.046e8) +[2026-08-22 21:17:09,973] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:17:11,335] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.064e8) +[2026-08-22 21:17:11,365] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['44:K>R'] +[2026-08-22 21:17:11,946] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:17:11,970] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KVDKDPKRSGKAAKRKPDKP... (n_res=80) +[2026-08-22 21:17:13,271] [INFO] [pseudo_labels.py:75] 伪标签回流: 127 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1016 条） +[2026-08-22 21:17:13,725] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_08/denovo171_s20.cif +[2026-08-22 21:17:13,738] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: VAESGVRKPRVRRATADPDVKPTAAKVPRR... n_res=80 +[2026-08-22 21:17:13,767] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 21:17:13,768] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 21:17:18,768] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=192K, U=1.008e8) +[2026-08-22 21:17:19,366] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:V>P +[2026-08-22 21:17:28,370] [ERROR] [train_post.py:1031] [ep 9] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:17:31,410] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.744439482688904, 317.1693704724312, 0.0) +[2026-08-22 21:18:03,999] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 367/400 (T=330K, U=1.244e8) +[2026-08-22 21:18:04,009] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:V>P;46:A>P +[2026-08-22 21:18:04,009] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:V>P +[2026-08-22 21:18:10,300] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=225K, U=1.064e8) +[2026-08-22 21:18:10,783] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:R>D +[2026-08-22 21:18:30,039] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:18:30,535] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:K>N +[2026-08-22 21:18:55,889] [ERROR] [train_post.py:1031] [ep 10] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:18:55,970] [INFO] [train_post.py:1185] [ep 10] alpha=0.994 buffer=220 | wt=DKPKESSTSKAEVRATKVVT | 2965s +[2026-08-22 21:18:56,567] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 21:19:02,483] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:19:34,467] [INFO] [train_post.py:841] Quick-check passed: U=-1246754.3 kcal/mol, initiating dual-path exploration +[2026-08-22 21:19:39,823] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=193K, U=1.168e8) +[2026-08-22 21:19:40,350] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:V>P;57:K>L +[2026-08-22 21:20:19,454] [ERROR] [train_post.py:1031] [ep 11] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:20:34,295] [INFO] [train_post.py:710] Survivor mutant: PKPEKETAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRDDKAPGRAGDPPTVKVRTP (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo129_s20_ep007_0_20.npz +[2026-08-22 21:20:34,902] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:T>D +[2026-08-22 21:20:53,599] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=215K, U=1.082e8) +[2026-08-22 21:20:56,059] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:21:00,626] [INFO] [train_post.py:710] Survivor mutant: VVRDKFPFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep016_0_20.npz +[2026-08-22 21:21:01,252] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>N +[2026-08-22 21:21:38,936] [ERROR] [train_post.py:1031] [ep 12] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:22:10,308] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.397 +[2026-08-22 21:22:21,369] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=245K, U=1.081e8) +[2026-08-22 21:22:21,373] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['42:V>P'] +[2026-08-22 21:22:21,409] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:V>P;42:V>P;43:S>P +[2026-08-22 21:22:21,977] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:K>L +[2026-08-22 21:22:23,868] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:22:23,876] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:A>Y +[2026-08-22 21:22:23,876] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>Y +[2026-08-22 21:22:23,876] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:A>Y +[2026-08-22 21:22:24,283] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:R>W +[2026-08-22 21:22:27,789] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.344185829162598, 330.0, 0.0) +[2026-08-22 21:22:35,504] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=192K, U=1.002e8) +[2026-08-22 21:22:36,049] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:22:36,078] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PKPEKETAEEVKRSSETGKS... (n_res=80) +[2026-08-22 21:22:37,170] [INFO] [pseudo_labels.py:75] 伪标签回流: 129 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1032 条） +[2026-08-22 21:22:49,917] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=233K, U=1.091e8) +[2026-08-22 21:22:49,932] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:G>F;46:A>F;47:D>E +[2026-08-22 21:22:49,932] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:A>K +[2026-08-22 21:23:01,841] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=194K, U=1.045e8) +[2026-08-22 21:23:01,957] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:R>N +[2026-08-22 21:23:02,535] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:23:02,852] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVRDKFPFFRASSDSESGPV... (n_res=80) +[2026-08-22 21:23:04,979] [ERROR] [train_post.py:1031] [ep 13] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:23:05,115] [INFO] [pseudo_labels.py:75] 伪标签回流: 129 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1032 条） +[2026-08-22 21:23:34,168] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.726985454559326, 330.0, 0.0) +[2026-08-22 21:23:46,909] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:23:47,324] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:H>F +[2026-08-22 21:24:05,239] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=177K, U=1.027e8) +[2026-08-22 21:24:05,245] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['57:K>L'] +[2026-08-22 21:24:05,253] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 42:V>P +[2026-08-22 21:24:26,571] [ERROR] [train_post.py:1031] [ep 14] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:24:34,582] [ERROR] [train_post.py:1031] [ep 15] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:24:47,712] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:24:48,105] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:V>E;72:G>E +[2026-08-22 21:24:53,396] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=224K, U=1.133e8) +[2026-08-22 21:24:53,823] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:G>Y +[2026-08-22 21:24:54,213] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:25:09,155] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=233K, U=1.191e8) +[2026-08-22 21:25:32,605] [ERROR] [train_post.py:1031] [ep 8] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:25:53,766] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_07/denovo127_s20.cif +[2026-08-22 21:25:53,775] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: KKEEAGTSPRGPVTDEGTRPVAARKDDPTE... n_res=80 +[2026-08-22 21:25:53,793] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 21:25:53,794] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 21:26:19,512] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:26:20,117] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>Q +[2026-08-22 21:26:23,883] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGQSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep019_0_20.npz +[2026-08-22 21:26:24,371] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:P>F +[2026-08-22 21:26:48,578] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=203K, U=1.029e8) +[2026-08-22 21:26:48,591] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['58:A>K', '63:P>K'] +[2026-08-22 21:27:15,091] [INFO] [train_post.py:710] Survivor mutant: RKSGDEEEPPESSESARPESGEKRSRVVKETAGSEEKPEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep018_0_20.npz +[2026-08-22 21:27:15,488] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:V>C;29:K>C +[2026-08-22 21:27:24,157] [INFO] [train_post.py:710] Survivor mutant: GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDRPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo17_s20_ep006_0_20.npz +[2026-08-22 21:27:24,407] [ERROR] [train_post.py:1031] [ep 16] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:27:24,523] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:27:24,552] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GAKTPEVSTVEEPGPRGKPT... (n_res=80) +[2026-08-22 21:27:25,518] [INFO] [pseudo_labels.py:75] 伪标签回流: 132 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1056 条） +[2026-08-22 21:28:14,163] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 272.72776556015015, 0.0) +[2026-08-22 21:28:14,185] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 320.09132482111454, 0.0) +[2026-08-22 21:29:01,432] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=293K, U=1.194e8) +[2026-08-22 21:29:01,442] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['41:A>Q'] +[2026-08-22 21:29:01,460] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:R>S +[2026-08-22 21:29:01,460] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 24:S>C +[2026-08-22 21:29:01,460] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:T>C +[2026-08-22 21:29:01,864] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:D>Q +[2026-08-22 21:29:04,198] [INFO] [train_post.py:841] Quick-check passed: U=-1416495.4 kcal/mol, initiating dual-path exploration +[2026-08-22 21:29:17,219] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 292/400 (T=325K, U=1.033e8) +[2026-08-22 21:29:17,665] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:Q>P +[2026-08-22 21:29:22,460] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:29:22,908] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:S>D;77:P>D +[2026-08-22 21:29:34,606] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:29:39,719] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=308K, U=1.154e8) +[2026-08-22 21:29:39,767] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['28:V>C'] +[2026-08-22 21:29:40,156] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>E +[2026-08-22 21:29:52,231] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 292.89508897066116, 0.0) +[2026-08-22 21:30:20,795] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 263.18025970458984, 0.0) +[2026-08-22 21:30:47,286] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=178K, U=1.089e8) +[2026-08-22 21:30:47,771] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:P>L +[2026-08-22 21:30:57,758] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.004e8) +[2026-08-22 21:30:57,768] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:A>Q +[2026-08-22 21:30:58,329] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:E>R +[2026-08-22 21:31:15,302] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:31:15,804] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:31:15,891] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:31:16,387] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:31:16,474] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:31:17,084] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:P>D;80:P>D +[2026-08-22 21:31:17,172] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:31:17,682] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:31:17,763] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:31:18,203] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:31:18,287] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:31:26,950] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 280.4299454689026, 0.0) +[2026-08-22 21:31:38,102] [ERROR] [train_post.py:1031] [ep 17] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:31:44,253] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:31:44,258] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:R>N +[2026-08-22 21:31:44,746] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:S>C +[2026-08-22 21:31:49,527] [INFO] [train_post.py:710] Survivor mutant: RKSGDEVEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep018_1_20.npz +[2026-08-22 21:31:49,909] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:P>E +[2026-08-22 21:32:04,268] [INFO] [train_post.py:710] Survivor mutant: FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVRKSGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo132_s20_ep009_0_20.npz +[2026-08-22 21:32:07,991] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=179K, U=1.143e8) +[2026-08-22 21:32:09,726] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:K>R;9:P>R +[2026-08-22 21:32:09,880] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #51-#60) +[2026-08-22 21:32:10,324] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:S>P;57:E>P +[2026-08-22 21:32:20,097] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHHHRDPKDTAATGPT (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep019_1_20.npz +[2026-08-22 21:32:20,473] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:32:20,524] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDAVVETPGSPERGQS... (n_res=80) +[2026-08-22 21:32:21,332] [INFO] [pseudo_labels.py:75] 伪标签回流: 135 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1080 条） +[2026-08-22 21:32:23,852] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.387 +[2026-08-22 21:32:45,856] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:32:46,368] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:32:46,450] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:32:47,068] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:32:47,150] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:32:47,151] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>E +[2026-08-22 21:32:47,660] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:32:47,751] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:32:48,342] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:R>D;80:P>D +[2026-08-22 21:32:48,436] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:32:48,986] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:32:49,070] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:32:49,515] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:32:49,597] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:32:59,149] [ERROR] [train_post.py:1031] [ep 18] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:33:09,280] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.137e8) +[2026-08-22 21:33:18,382] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 326.1245069503784, 0.0) +[2026-08-22 21:33:30,626] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=176K, U=1.042e8) +[2026-08-22 21:33:31,065] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:D>L;18:P>R;19:D>R +[2026-08-22 21:33:58,515] [INFO] [train_post.py:710] Survivor mutant: RKSGDEVEPPESSESARPESGEKRSRVVKETAGSEEKEEQESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep018_2_20.npz +[2026-08-22 21:33:58,904] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:R>M +[2026-08-22 21:34:02,414] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=233K, U=1.016e8) +[2026-08-22 21:34:13,727] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:34:22,997] [ERROR] [train_post.py:1031] [ep 19] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:34:24,090] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=273K, U=1.082e8) +[2026-08-22 21:34:30,806] [ERROR] [train_post.py:1031] [ep 20] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:34:31,260] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.4451 +[2026-08-22 21:34:31,261] [INFO] [train_post.py:1185] [ep 20] alpha=0.987 buffer=420 | wt=DKPKESSTSKAEVRATKVVT | 3900s +[2026-08-22 21:34:31,769] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 21:34:38,836] [ERROR] [train_post.py:1031] [ep 21] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:34:45,992] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:34:45,996] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:A>Q;43:K>Q +[2026-08-22 21:34:45,996] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:R>S +[2026-08-22 21:34:45,996] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 24:S>C +[2026-08-22 21:34:46,676] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:P>L;21:R>L;22:G>L +[2026-08-22 21:35:05,697] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=196K, U=1.021e8) +[2026-08-22 21:35:06,156] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>K +[2026-08-22 21:35:15,083] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 273.64484310150146, 0.0) +[2026-08-22 21:35:37,410] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=214K, U=1.178e8) +[2026-08-22 21:35:37,797] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:A>Q +[2026-08-22 21:35:39,720] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:35:40,354] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:P>F +[2026-08-22 21:35:46,684] [ERROR] [train_post.py:1031] [ep 10] Failed to build parent structure, skipping sign=+1: Engine build/equilibrate failed: system crashed during equilibration at step 195/400 (T=218K, U=1.232e8) +[2026-08-22 21:36:09,403] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=213K, U=1.008e8) +[2026-08-22 21:36:22,595] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.541912078857422, 320.02954483032227, 0.0) +[2026-08-22 21:36:33,893] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:36:34,306] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:T>Y +[2026-08-22 21:36:48,420] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=230K, U=1.159e8) +[2026-08-22 21:36:49,018] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:D>C +[2026-08-22 21:36:55,784] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=215K, U=1.020e8) +[2026-08-22 21:36:56,261] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:G>L;6:V>L;7:R>L +[2026-08-22 21:37:32,655] [ERROR] [train_post.py:1031] [ep 22] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:37:37,058] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=247K, U=1.094e8) +[2026-08-22 21:37:37,466] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>E +[2026-08-22 21:37:47,178] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:37:47,663] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:Q>P +[2026-08-22 21:37:54,335] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=213K, U=1.193e8) +[2026-08-22 21:37:57,188] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=210K, U=1.091e8) +[2026-08-22 21:38:00,520] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:S>W +[2026-08-22 21:38:27,615] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=191K, U=1.008e8) +[2026-08-22 21:38:28,096] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:S>D +[2026-08-22 21:38:31,429] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=210K, U=1.088e8) +[2026-08-22 21:38:31,917] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:D>E +[2026-08-22 21:38:38,356] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=210K, U=1.204e8) +[2026-08-22 21:38:39,010] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:K>W +[2026-08-22 21:38:43,139] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 293.1489837169647, 0.0) +[2026-08-22 21:39:33,870] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=224K, U=1.118e8) +[2026-08-22 21:39:34,296] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:F>H +[2026-08-22 21:39:36,455] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 303.03819411993027, 0.0) +[2026-08-22 21:39:40,392] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=205K, U=1.091e8) +[2026-08-22 21:39:48,391] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: RKSGDEVEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAGRAASKDVR +[2026-08-22 21:39:48,758] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:39:48,804] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RKSGDEEEPPESSESARPES... (n_res=80) +[2026-08-22 21:39:49,118] [INFO] [pseudo_labels.py:75] 伪标签回流: 136 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1088 条） +[2026-08-22 21:40:00,497] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=199K, U=1.197e8) +[2026-08-22 21:40:00,501] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['62:S>D'] +[2026-08-22 21:40:00,540] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=VAESGVRKPRVRRATADPDV | 1222s +[2026-08-22 21:40:02,776] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 21:40:03,369] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:40:03,974] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:40:04,057] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:40:04,502] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:40:04,583] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:40:05,125] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:R>D;80:P>D +[2026-08-22 21:40:05,211] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:40:05,212] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 64:K>D +[2026-08-22 21:40:05,841] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:R>D;80:P>D +[2026-08-22 21:40:05,934] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 21:40:05,950] [INFO] [train_post.py:1185] [ep 10] alpha=0.993 buffer=280 | wt=PKPEKETAEEVKRSSETGKS | 6892s +[2026-08-22 21:40:06,823] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 21:40:09,332] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:40:17,356] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=200K, U=1.016e8) +[2026-08-22 21:40:23,181] [ERROR] [train_post.py:1031] [ep 23] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:40:24,572] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:40:44,728] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=232K, U=1.078e8) +[2026-08-22 21:40:53,418] [INFO] [train_post.py:710] Survivor mutant: GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPERPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo17_s20_ep007_0_20.npz +[2026-08-22 21:40:53,818] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:T>Y +[2026-08-22 21:40:57,865] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:40:58,327] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:K>I;20:P>I +[2026-08-22 21:41:17,729] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:41:18,184] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:K>L;9:P>R +[2026-08-22 21:41:46,608] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=238K, U=1.078e8) +[2026-08-22 21:41:50,947] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:41:52,148] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:P>N +[2026-08-22 21:42:01,275] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=233K, U=1.055e8) +[2026-08-22 21:42:01,739] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:F>H +[2026-08-22 21:42:32,088] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 122/400 (T=183K, U=1.055e8) +[2026-08-22 21:42:32,530] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:V>Q +[2026-08-22 21:42:59,516] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=217K, U=1.112e8) +[2026-08-22 21:42:59,519] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['73:T>Y'] +[2026-08-22 21:43:00,381] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:S>Y +[2026-08-22 21:43:12,336] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=216K, U=1.045e8) +[2026-08-22 21:43:12,922] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:P>D +[2026-08-22 21:43:14,198] [ERROR] [train_post.py:1031] [ep 24] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:43:28,997] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=207K, U=1.007e8) +[2026-08-22 21:43:29,524] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:43:29,571] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: FFATPTGTKARDATRPTGVK... (n_res=80) +[2026-08-22 21:43:30,004] [INFO] [pseudo_labels.py:75] 伪标签回流: 137 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1096 条） +[2026-08-22 21:43:51,106] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 315.45589661598206, 0.0) +[2026-08-22 21:43:52,542] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=194K, U=1.232e8) +[2026-08-22 21:43:55,006] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:P>N +[2026-08-22 21:44:22,867] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 292.0546258687973, 0.0) +[2026-08-22 21:44:29,861] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=182K, U=1.017e8) +[2026-08-22 21:44:29,903] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:T>Y +[2026-08-22 21:44:30,321] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:44:30,352] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GAKTPEVSTVEEPGPRGKPT... (n_res=80) +[2026-08-22 21:44:30,507] [INFO] [pseudo_labels.py:75] 伪标签回流: 137 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1096 条） +[2026-08-22 21:44:34,676] [ERROR] [train_post.py:1031] [ep 25] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:45:00,257] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 268/400 (T=297K, U=1.050e8) +[2026-08-22 21:45:00,262] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['67:F>H'] +[2026-08-22 21:45:00,274] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 21:45:00,701] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:S>P +[2026-08-22 21:45:01,871] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=207K, U=1.051e8) +[2026-08-22 21:45:01,877] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['77:P>D'] +[2026-08-22 21:45:02,381] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:P>L;10:R>L;11:V>L +[2026-08-22 21:45:08,028] [INFO] [train_post.py:710] Survivor mutant: KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAKRQEVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo127_s20_ep000_0_20.npz +[2026-08-22 21:45:08,441] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:E>N +[2026-08-22 21:45:16,041] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:45:16,046] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:A>Q +[2026-08-22 21:45:16,046] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:R>S +[2026-08-22 21:45:16,665] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:K>S +[2026-08-22 21:45:41,766] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:45:42,395] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:45:57,513] [ERROR] [train_post.py:1031] [ep 26] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:46:04,847] [ERROR] [train_post.py:1031] [ep 27] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:46:11,513] [ERROR] [train_post.py:1031] [ep 28] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:46:17,948] [ERROR] [train_post.py:1031] [ep 29] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 21:46:18,548] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 21:46:25,400] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=216K, U=1.113e8) +[2026-08-22 21:46:33,435] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:46:34,386] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=190K, U=1.174e8) +[2026-08-22 21:46:34,915] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:G>Y +[2026-08-22 21:46:35,843] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=188K, U=1.037e8) +[2026-08-22 21:46:35,849] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['9:P>L'] +[2026-08-22 21:46:36,308] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:S>P;57:E>P +[2026-08-22 21:47:17,744] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=263K, U=1.114e8) +[2026-08-22 21:47:17,792] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 21:47:18,860] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3311 +[2026-08-22 21:47:18,885] [INFO] [train_post.py:1185] [ep 20] alpha=0.985 buffer=520 | wt=AKDEPDAVVETPGSPERGQS | 14091s +[2026-08-22 21:47:19,360] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=191K, U=1.203e8) +[2026-08-22 21:47:19,860] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:T>E +[2026-08-22 21:47:20,393] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 21:47:25,704] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 21:47:50,629] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=267K, U=1.103e8) +[2026-08-22 21:47:51,225] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:K>C;59:T>C;60:D>C +[2026-08-22 21:47:58,042] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:47:58,478] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:E>N +[2026-08-22 21:48:12,662] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/high/shard_06/denovo6_s20.cif +[2026-08-22 21:48:12,672] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: REKDKVDKKGAGKDSKRVDREAKSTKPTRK... n_res=80 +[2026-08-22 21:48:12,713] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 21:48:12,713] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 21:48:28,856] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=207K, U=1.090e8) +[2026-08-22 21:48:31,245] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:A>P;41:K>P +[2026-08-22 21:48:37,764] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=224K, U=1.159e8) +[2026-08-22 21:48:37,769] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['56:S>P', '57:E>P'] +[2026-08-22 21:48:38,189] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:V>D;78:T>D +[2026-08-22 21:48:39,716] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:48:40,142] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>E +[2026-08-22 21:49:22,846] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=221K, U=1.060e8) +[2026-08-22 21:49:23,381] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 21:50:05,326] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=234K, U=1.071e8) +[2026-08-22 21:50:05,335] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['60:D>C'] +[2026-08-22 21:50:05,346] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:A>Q +[2026-08-22 21:50:05,347] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:A>Q;43:K>Q +[2026-08-22 21:50:05,938] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:P>N +[2026-08-22 21:50:07,785] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=178K, U=1.059e8) +[2026-08-22 21:50:07,810] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:S>D;77:P>D;78:T>D +[2026-08-22 21:50:07,810] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 30:R>P;56:S>P +[2026-08-22 21:50:08,288] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:D>R;18:P>R;19:D>R +[2026-08-22 21:50:10,736] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=193K, U=1.045e8) +[2026-08-22 21:50:13,769] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:E>N +[2026-08-22 21:50:44,166] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 296.60207410156727, 0.0) +[2026-08-22 21:50:51,340] [INFO] [train_post.py:841] Quick-check passed: U=-1311019.2 kcal/mol, initiating dual-path exploration +[2026-08-22 21:50:51,683] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 326.8526973724365, 0.0) +[2026-08-22 21:50:51,876] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=239K, U=1.004e8) +[2026-08-22 21:50:52,614] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:K>Q;47:S>Q;48:R>Q +[2026-08-22 21:50:55,141] [INFO] [train_post.py:710] Survivor mutant: RKSGDEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep019_0_20.npz +[2026-08-22 21:50:55,533] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>H +[2026-08-22 21:50:55,708] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=191K, U=1.077e8) +[2026-08-22 21:50:55,714] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['80:P>D'] +[2026-08-22 21:50:56,156] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:R>D +[2026-08-22 21:51:44,898] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 328.774178981781, 0.0) +[2026-08-22 21:51:46,687] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.045e8) +[2026-08-22 21:51:46,700] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['18:P>R', '19:D>R'] +[2026-08-22 21:52:02,713] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:52:03,211] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:R>F +[2026-08-22 21:52:09,841] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:52:10,339] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:E>R +[2026-08-22 21:52:18,296] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=203K, U=1.021e8) +[2026-08-22 21:52:21,625] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=187K, U=1.015e8) +[2026-08-22 21:52:21,633] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['77:E>N'] +[2026-08-22 21:52:21,882] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2719 +[2026-08-22 21:52:21,883] [INFO] [train_post.py:1185] [ep 20] alpha=0.983 buffer=680 | wt=VVRDKFPFFRASSDSESGPV | 14947s +[2026-08-22 21:52:23,320] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 21:52:30,189] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:52:34,809] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=192K, U=1.240e8) +[2026-08-22 21:52:35,477] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:T>E;59:A>E +[2026-08-22 21:53:00,518] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.103e8) +[2026-08-22 21:53:00,926] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:P>E +[2026-08-22 21:53:03,466] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:53:03,475] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 21:53:03,476] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 21:53:03,476] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 21:53:03,880] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:R>F +[2026-08-22 21:53:11,663] [INFO] [train_post.py:710] Survivor mutant: KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAQRVEVSQQGRRPRSRPVRTDRRRKEDATARREETKGRGAG (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo127_s20_ep000_1_20.npz +[2026-08-22 21:53:12,174] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:V>N +[2026-08-22 21:53:37,283] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.376 +[2026-08-22 21:53:50,325] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:53:51,358] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:E>N +[2026-08-22 21:53:52,712] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=210K, U=1.069e8) +[2026-08-22 21:53:52,739] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['15:R>F'] +[2026-08-22 21:53:53,244] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:F>K +[2026-08-22 21:54:12,687] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:54:31,616] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=203K, U=1.061e8) +[2026-08-22 21:54:31,631] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['7:T>E'] +[2026-08-22 21:54:31,674] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D;80:P>D +[2026-08-22 21:54:31,674] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D;80:P>D +[2026-08-22 21:55:20,156] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGQSTVFTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT (steps=20, Q=0.57, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep021_0_20.npz +[2026-08-22 21:55:20,167] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 21:55:20,580] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:P>F +[2026-08-22 21:55:20,699] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:55:21,175] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:K>R;9:P>R +[2026-08-22 21:55:21,267] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #51-#60) +[2026-08-22 21:55:21,267] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:S>D;78:T>D +[2026-08-22 21:55:21,267] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>L;10:R>L +[2026-08-22 21:55:21,694] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:G>P +[2026-08-22 21:55:23,610] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:55:25,124] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=298K, U=1.017e8) +[2026-08-22 21:55:25,138] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['38:P>E'] +[2026-08-22 21:55:25,530] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>E +[2026-08-22 21:55:28,889] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 382/400 (T=327K, U=1.043e8) +[2026-08-22 21:55:29,417] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:A>E +[2026-08-22 21:55:52,879] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=222K, U=1.010e8) +[2026-08-22 21:55:53,422] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:P>K +[2026-08-22 21:55:59,135] [INFO] [train_post.py:710] Survivor mutant: KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAKRNEVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo127_s20_ep000_2_20.npz +[2026-08-22 21:55:59,630] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:G>Y +[2026-08-22 21:56:06,717] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 238/400 (T=227K, U=1.080e8) +[2026-08-22 21:56:08,903] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:P>N +[2026-08-22 21:56:45,499] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=178K, U=1.000e8) +[2026-08-22 21:56:45,510] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>L;10:R>L;22:P>L +[2026-08-22 21:56:45,959] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:A>D;61:V>D +[2026-08-22 21:56:48,359] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:56:48,396] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:G>Q;41:A>Q +[2026-08-22 21:56:49,110] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:R>F +[2026-08-22 21:57:15,982] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.105e8) +[2026-08-22 21:57:16,439] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>H +[2026-08-22 21:57:25,122] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=184K, U=1.021e8) +[2026-08-22 21:57:25,632] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:F>H;2:F>A +[2026-08-22 21:57:50,922] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=209K, U=1.185e8) +[2026-08-22 21:57:50,937] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['49:G>Y'] +[2026-08-22 21:57:51,342] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:57:51,359] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KKEEAGTSPRGPVTDEGTRP... (n_res=80) +[2026-08-22 21:57:52,639] [INFO] [pseudo_labels.py:75] 伪标签回流: 142 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1136 条） +[2026-08-22 21:57:52,745] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=KKEEAGTSPRGPVTDEGTRP | 1724s +[2026-08-22 21:57:54,622] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 21:58:12,629] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=202K, U=1.016e8) +[2026-08-22 21:58:12,639] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:A>Q +[2026-08-22 21:58:13,061] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>W +[2026-08-22 21:58:13,576] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.031e8) +[2026-08-22 21:58:13,641] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['39:P>N'] +[2026-08-22 21:58:13,668] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 77:E>N +[2026-08-22 21:58:18,249] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 343/400 (T=330K, U=1.002e8) +[2026-08-22 21:58:18,259] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['40:Q>E'] +[2026-08-22 21:58:18,282] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:Q>E +[2026-08-22 21:58:18,681] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:E>S;53:P>S;54:G>Q +[2026-08-22 21:58:20,832] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:58:25,530] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=279K, U=1.111e8) +[2026-08-22 21:58:25,984] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:A>M +[2026-08-22 21:58:31,060] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=203K, U=1.132e8) +[2026-08-22 21:58:31,064] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['61:V>D'] +[2026-08-22 21:58:31,523] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:S>R +[2026-08-22 21:59:06,362] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 297.9241774082184, 0.0) +[2026-08-22 21:59:09,892] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=197K, U=1.101e8) +[2026-08-22 21:59:10,454] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:F>K +[2026-08-22 21:59:47,684] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:59:48,168] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:S>N +[2026-08-22 22:00:09,113] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.002e8) +[2026-08-22 22:00:09,608] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:K>L;13:R>L +[2026-08-22 22:00:12,415] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=265K, U=1.060e8) +[2026-08-22 22:00:12,816] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:00:12,852] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDAVVETPGSPERGQS... (n_res=80) +[2026-08-22 22:00:13,545] [INFO] [pseudo_labels.py:75] 伪标签回流: 142 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1136 条） +[2026-08-22 22:00:21,191] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=261K, U=1.005e8) +[2026-08-22 22:00:21,194] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['53:P>S'] +[2026-08-22 22:00:21,201] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:P>E +[2026-08-22 22:00:21,552] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:00:21,596] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RKSGDEEEPPESSESARPES... (n_res=80) +[2026-08-22 22:00:21,793] [INFO] [pseudo_labels.py:75] 伪标签回流: 142 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1136 条） +[2026-08-22 22:00:25,855] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=242K, U=1.053e8) +[2026-08-22 22:00:26,491] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:P>C +[2026-08-22 22:00:26,611] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:00:27,067] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:00:27,155] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:00:27,682] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:00:27,762] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:00:28,193] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:00:28,273] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:00:28,707] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:00:28,787] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:00:29,221] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:00:29,301] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:00:29,709] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:A>E;60:V>E +[2026-08-22 22:00:52,799] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=199K, U=1.305e8) +[2026-08-22 22:00:53,258] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:P>K +[2026-08-22 22:01:13,349] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=274K, U=1.034e8) +[2026-08-22 22:01:13,846] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:A>E +[2026-08-22 22:01:16,394] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.0543174743652344, 287.1456173956394, 0.0) +[2026-08-22 22:01:35,153] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=177K, U=1.014e8) +[2026-08-22 22:01:35,165] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['8:K>L'] +[2026-08-22 22:02:16,454] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=208K, U=1.025e8) +[2026-08-22 22:02:16,549] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 43:K>Q;78:K>Q +[2026-08-22 22:02:26,759] [INFO] [train_post.py:710] Survivor mutant: VVRDKFPFFRASNDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep022_0_20.npz +[2026-08-22 22:02:27,961] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:P>F +[2026-08-22 22:02:29,738] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:02:30,179] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:D>L;55:S>L +[2026-08-22 22:02:35,940] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=219K, U=1.088e8) +[2026-08-22 22:02:36,592] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:02:36,677] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:02:37,172] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:R>D +[2026-08-22 22:02:51,300] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0044264793396, 261.07464522123337, 0.0) +[2026-08-22 22:03:01,393] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=205K, U=1.216e8) +[2026-08-22 22:03:01,952] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:F>K;2:F>K +[2026-08-22 22:03:54,853] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=230K, U=1.034e8) +[2026-08-22 22:03:54,857] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['52:A>E'] +[2026-08-22 22:03:54,919] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:A>Y +[2026-08-22 22:04:01,074] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:04:01,078] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:K>L +[2026-08-22 22:04:01,078] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 77:P>D;78:T>D +[2026-08-22 22:04:01,528] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:R>L;11:V>L +[2026-08-22 22:04:21,391] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=223K, U=1.059e8) +[2026-08-22 22:04:21,893] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:R>F +[2026-08-22 22:04:36,232] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=215K, U=1.007e8) +[2026-08-22 22:04:48,889] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=201K, U=1.009e8) +[2026-08-22 22:04:48,893] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['1:F>K', '2:F>K'] +[2026-08-22 22:04:48,906] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 14:T>F;15:R>F +[2026-08-22 22:04:48,938] [INFO] [train_post.py:1185] [ep 10] alpha=0.992 buffer=300 | wt=FFATPTGTKARDATRPTGVK | 10191s +[2026-08-22 22:04:49,633] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 22:05:03,038] [INFO] [train_post.py:710] Survivor mutant: VVRDKFFFFRASSDSESGPVDKIVTGEPPRSENPRTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep022_1_20.npz +[2026-08-22 22:05:03,535] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:05:03,713] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVRDKFPFFRASNDSESGPV... (n_res=80) +[2026-08-22 22:05:06,729] [INFO] [pseudo_labels.py:75] 伪标签回流: 144 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1152 条） +[2026-08-22 22:05:20,096] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:05:22,682] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 319.94849491119385, 0.0) +[2026-08-22 22:05:56,261] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=217K, U=1.100e8) +[2026-08-22 22:05:56,265] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['10:R>L', '11:V>L'] +[2026-08-22 22:05:56,288] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:S>P;57:E>P;58:G>P +[2026-08-22 22:05:56,288] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>L;11:V>L +[2026-08-22 22:05:56,739] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:R>D +[2026-08-22 22:06:07,105] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.6400714367628098, 290.6917228102684, 0.0) +[2026-08-22 22:06:12,592] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 261.6482638120651, 0.0) +[2026-08-22 22:06:43,356] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:06:43,971] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:P>S +[2026-08-22 22:06:44,558] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:06:45,028] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:E>R +[2026-08-22 22:06:49,801] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:06:51,846] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 296/400 (T=285K, U=1.043e8) +[2026-08-22 22:06:52,504] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:T>F;61:R>M +[2026-08-22 22:07:27,492] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:07:28,059] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:07:28,553] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:K>Q;47:S>Q;48:R>Q +[2026-08-22 22:07:32,235] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=192K, U=1.002e8) +[2026-08-22 22:07:32,743] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:S>R;54:V>R +[2026-08-22 22:07:40,079] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:07:40,652] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:P>S +[2026-08-22 22:08:02,242] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:08:02,620] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:D>E +[2026-08-22 22:08:31,427] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.129e8) +[2026-08-22 22:08:31,431] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['46:P>S'] +[2026-08-22 22:08:31,456] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:A>Q +[2026-08-22 22:08:31,456] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:T>C;60:D>C +[2026-08-22 22:08:32,090] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:D>P +[2026-08-22 22:08:48,040] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:08:48,045] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 22:08:48,045] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 22:08:48,271] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=232K, U=1.002e8) +[2026-08-22 22:08:48,461] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:V>L +[2026-08-22 22:08:48,718] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:D>L;15:S>L +[2026-08-22 22:09:10,310] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=181K, U=1.038e8) +[2026-08-22 22:09:10,837] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:P>K +[2026-08-22 22:09:11,808] [INFO] [train_post.py:710] Survivor mutant: GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo17_s20_ep009_0_20.npz +[2026-08-22 22:09:12,263] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:E>R +[2026-08-22 22:09:13,396] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 265.9077459573746, 0.0) +[2026-08-22 22:09:37,254] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 248/400 (T=234K, U=1.035e8) +[2026-08-22 22:09:37,259] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['53:S>R'] +[2026-08-22 22:09:37,272] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:R>P;57:E>P +[2026-08-22 22:10:03,725] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=264K, U=1.000e8) +[2026-08-22 22:10:04,209] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:E>N;43:Q>N;44:E>N +[2026-08-22 22:10:18,436] [INFO] [train_post.py:710] Survivor mutant: RKSGEEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEESSKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep020_0_20.npz +[2026-08-22 22:10:18,439] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:P>E +[2026-08-22 22:10:18,809] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:E>S +[2026-08-22 22:10:34,189] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:10:34,693] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:10:34,774] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:10:35,260] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:10:35,348] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:10:35,915] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:10:35,998] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:10:36,541] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:V>D +[2026-08-22 22:10:45,331] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=230K, U=1.055e8) +[2026-08-22 22:10:45,750] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:D>L;53:V>L;54:S>L +[2026-08-22 22:10:48,420] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.2900387048721313, 260.0, 0.0) +[2026-08-22 22:10:49,868] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=266K, U=1.080e8) +[2026-08-22 22:10:49,916] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:D>W +[2026-08-22 22:10:56,256] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:11:10,590] [INFO] [train_post.py:710] Survivor mutant: AKDEPDALVETPGSPERGQSTVFTGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep022_0_20.npz +[2026-08-22 22:11:10,593] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 22:11:10,996] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:P>H +[2026-08-22 22:11:34,413] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEASRPRSSATKESRDRDTTVPYTPGERRDR +[2026-08-22 22:11:34,428] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:S>E +[2026-08-22 22:11:34,874] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>E +[2026-08-22 22:11:45,482] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=247K, U=1.078e8) +[2026-08-22 22:11:45,486] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['71:P>K'] +[2026-08-22 22:11:45,998] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:G>A;46:F>A +[2026-08-22 22:11:55,849] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:11:56,310] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:K>R;10:R>P +[2026-08-22 22:11:56,393] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #51-#60) +[2026-08-22 22:11:56,394] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:S>D;77:P>D;78:T>D +[2026-08-22 22:11:56,394] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>L +[2026-08-22 22:11:56,394] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:S>P +[2026-08-22 22:11:56,797] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:R>P +[2026-08-22 22:12:16,552] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.170e8) +[2026-08-22 22:12:16,950] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:S>E +[2026-08-22 22:12:21,101] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:12:21,106] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:P>S;47:R>S;48:S>Q +[2026-08-22 22:12:21,724] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>C;5:D>C;6:P>C +[2026-08-22 22:12:34,302] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:12:37,688] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=227K, U=1.152e8) +[2026-08-22 22:12:37,709] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['14:D>L'] +[2026-08-22 22:12:38,143] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:V>N +[2026-08-22 22:12:47,774] [INFO] [train_post.py:710] Survivor mutant: KKEEAGTSPRGPVTDNGTRPVAARKDDPTERKRDTADDRAKRNNVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo127_s20_ep001_0_20.npz +[2026-08-22 22:12:48,191] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:P>I +[2026-08-22 22:13:03,716] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=226K, U=1.061e8) +[2026-08-22 22:13:04,331] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:T>D;75:V>D;80:P>D +[2026-08-22 22:13:04,428] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:13:08,950] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.026e8) +[2026-08-22 22:13:09,346] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:13:09,387] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDALVETPGSPERGQS... (n_res=80) +[2026-08-22 22:13:09,607] [INFO] [pseudo_labels.py:75] 伪标签回流: 148 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1184 条） +[2026-08-22 22:13:25,423] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=228K, U=1.021e8) +[2026-08-22 22:13:25,877] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:R>W +[2026-08-22 22:13:42,768] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=186K, U=1.113e8) +[2026-08-22 22:13:43,297] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:A>F +[2026-08-22 22:13:56,629] [INFO] [train_post.py:710] Survivor mutant: VAESGVRKPRVRRATADPDVKPTAAKVPRRPVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo171_s20_ep004_0_20.npz +[2026-08-22 22:13:56,635] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:V>D +[2026-08-22 22:13:56,635] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:E>P;58:G>P;59:V>Y +[2026-08-22 22:13:56,635] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:K>L;9:P>L +[2026-08-22 22:13:57,519] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:13:57,536] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAESGVRKPRVRRATADPDV... (n_res=80) +[2026-08-22 22:13:58,625] [INFO] [pseudo_labels.py:75] 伪标签回流: 149 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1192 条） +[2026-08-22 22:14:00,352] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:14:00,882] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:P>F +[2026-08-22 22:14:04,902] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=203K, U=1.077e8) +[2026-08-22 22:14:05,346] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:V>F;40:R>F;61:R>F +[2026-08-22 22:14:15,737] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.160e8) +[2026-08-22 22:14:16,328] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:K>C +[2026-08-22 22:14:25,140] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=193K, U=1.154e8) +[2026-08-22 22:14:25,145] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['20:P>I'] +[2026-08-22 22:14:25,997] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:Q>N;44:E>N +[2026-08-22 22:14:33,166] [INFO] [train_post.py:710] Survivor mutant: RKSGDEEEPPESSESARPESGEKRSRVVKETAGSEEKPEEEESKPVARTPRDPGKSARDSKVGEVKVPSRAERAASKDVR (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo107_s20_ep020_1_20.npz +[2026-08-22 22:14:33,556] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:D>E +[2026-08-22 22:15:20,192] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=227K, U=1.257e8) +[2026-08-22 22:15:20,599] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:15:20,627] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GAKTPEVSTVEEPGPRGKPT... (n_res=80) +[2026-08-22 22:15:21,050] [INFO] [pseudo_labels.py:75] 伪标签回流: 150 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1200 条） +[2026-08-22 22:15:46,119] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=206K, U=1.046e8) +[2026-08-22 22:15:46,625] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:V>C +[2026-08-22 22:16:03,653] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.083e8) +[2026-08-22 22:16:03,692] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['7:P>F'] +[2026-08-22 22:16:07,546] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:R>N +[2026-08-22 22:16:15,035] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.134e8) +[2026-08-22 22:16:15,439] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:D>E +[2026-08-22 22:16:40,141] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 314/400 (T=287K, U=1.030e8) +[2026-08-22 22:16:40,148] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['61:R>F'] +[2026-08-22 22:16:40,585] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:A>K +[2026-08-22 22:16:52,082] [INFO] [train_post.py:710] Survivor mutant: KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAKRNNVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo127_s20_ep001_1_20.npz +[2026-08-22 22:16:52,502] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:G>I;50:R>Y;75:K>I +[2026-08-22 22:17:02,820] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.058e8) +[2026-08-22 22:17:02,825] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['58:K>C'] +[2026-08-22 22:17:02,843] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:D>C +[2026-08-22 22:17:09,450] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:17:31,935] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=181K, U=1.034e8) +[2026-08-22 22:17:31,954] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:P>K +[2026-08-22 22:17:32,454] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:G>A;47:D>A +[2026-08-22 22:18:17,196] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=256K, U=1.060e8) +[2026-08-22 22:18:17,205] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['5:D>E'] +[2026-08-22 22:18:17,572] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:18:17,622] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RKSGEEEEPPESSESARPES... (n_res=80) +[2026-08-22 22:18:18,022] [INFO] [pseudo_labels.py:75] 伪标签回流: 151 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1208 条） +[2026-08-22 22:18:18,379] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.4451 +[2026-08-22 22:18:18,380] [INFO] [train_post.py:1185] [ep 20] alpha=0.983 buffer=720 | wt=RKSGEEEEPPESSESARPES | 18950s +[2026-08-22 22:18:18,923] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 22:18:33,699] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:18:34,311] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:D>S;62:P>C +[2026-08-22 22:18:35,071] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=192K, U=1.034e8) +[2026-08-22 22:18:35,580] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:K>Q +[2026-08-22 22:18:42,757] [INFO] [train_post.py:710] Survivor mutant: REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDPKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo6_s20_ep000_0_20.npz +[2026-08-22 22:18:43,138] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:18:43,155] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: REKDKVDKKGAGKDSKRVDR... (n_res=80) +[2026-08-22 22:18:43,858] [INFO] [pseudo_labels.py:75] 伪标签回流: 152 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1216 条） +[2026-08-22 22:18:43,862] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=REKDKVDKKGAGKDSKRVDR | 1668s +[2026-08-22 22:18:44,541] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 22:18:48,639] [INFO] [train_post.py:710] Survivor mutant: VVRDKFPFFRASNDSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR (steps=20, Q=0.68, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep023_0_20.npz +[2026-08-22 22:18:49,235] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:V>W +[2026-08-22 22:18:54,062] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.8474758863449097, 266.7755699157715, 0.0) +[2026-08-22 22:19:36,267] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=192K, U=1.034e8) +[2026-08-22 22:19:36,289] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['45:G>A'] +[2026-08-22 22:19:55,486] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 261.3398733139038, 0.0) +[2026-08-22 22:20:11,423] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 121/400 (T=193K, U=1.016e8) +[2026-08-22 22:20:11,428] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['62:P>C'] +[2026-08-22 22:20:11,439] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:P>C +[2026-08-22 22:20:12,036] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:S>W +[2026-08-22 22:20:16,919] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=187K, U=1.055e8) +[2026-08-22 22:20:17,259] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:20:17,419] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:K>I +[2026-08-22 22:20:17,891] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:20:18,023] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:20:18,558] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:20:18,644] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:20:19,287] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:R>D;80:P>D +[2026-08-22 22:20:19,383] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:20:19,899] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:V>D +[2026-08-22 22:20:51,060] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:20:59,793] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.33168664574623, 0.0) +[2026-08-22 22:21:04,918] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:21:05,396] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:P>R +[2026-08-22 22:21:07,615] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=194K, U=1.008e8) +[2026-08-22 22:21:08,134] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:21:08,194] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVRDKFPFFRASNDSESGPV... (n_res=80) +[2026-08-22 22:21:11,519] [INFO] [pseudo_labels.py:75] 伪标签回流: 153 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1224 条） +[2026-08-22 22:22:08,580] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=201K, U=1.019e8) +[2026-08-22 22:22:08,960] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:22:08,984] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KKEEAGTSPRGPVTDNGTRP... (n_res=80) +[2026-08-22 22:22:09,450] [INFO] [pseudo_labels.py:75] 伪标签回流: 153 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1224 条） +[2026-08-22 22:22:11,655] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:22:11,671] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 22:22:19,155] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:22:19,164] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:P>K +[2026-08-22 22:22:19,165] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:F>K;2:F>K;63:P>K +[2026-08-22 22:22:19,165] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 42:R>K;71:P>K +[2026-08-22 22:22:19,165] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:G>A;46:F>A;47:D>A +[2026-08-22 22:22:19,638] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:G>K +[2026-08-22 22:22:20,177] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:22:28,904] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=261K, U=1.059e8) +[2026-08-22 22:22:28,913] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:P>C +[2026-08-22 22:22:35,281] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:22:37,197] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=187K, U=1.050e8) +[2026-08-22 22:22:37,224] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['75:V>D'] +[2026-08-22 22:22:37,828] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:R>D +[2026-08-22 22:23:17,454] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 266/400 (T=244K, U=1.168e8) +[2026-08-22 22:23:18,553] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:K>R +[2026-08-22 22:23:18,826] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #51-#60) +[2026-08-22 22:23:18,826] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>L;10:R>L;11:V>L +[2026-08-22 22:23:18,826] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:S>D;77:P>D;78:T>D +[2026-08-22 22:23:19,231] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:R>L +[2026-08-22 22:23:31,540] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.536395192146301, 330.0, 0.0) +[2026-08-22 22:23:35,374] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:23:35,782] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:V>H +[2026-08-22 22:24:00,333] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:24:00,338] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 24:S>C +[2026-08-22 22:24:00,338] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:D>W +[2026-08-22 22:24:00,920] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:S>W +[2026-08-22 22:24:14,319] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=190K, U=1.030e8) +[2026-08-22 22:24:14,952] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>K;63:P>K;64:E>F +[2026-08-22 22:24:33,866] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=189K, U=1.157e8) +[2026-08-22 22:24:33,876] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['61:R>D'] +[2026-08-22 22:24:34,314] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:24:34,398] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:24:48,220] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:24:48,757] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:24:49,240] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:R>M +[2026-08-22 22:24:57,165] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=179K, U=1.029e8) +[2026-08-22 22:24:57,173] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['7:R>L'] +[2026-08-22 22:24:57,191] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 10:R>L +[2026-08-22 22:24:57,191] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:K>L +[2026-08-22 22:24:57,612] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:A>C;67:D>C +[2026-08-22 22:25:26,236] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.194e8) +[2026-08-22 22:25:26,649] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:K>F +[2026-08-22 22:25:58,551] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.5788321495056152, 266.13426184654236, 0.0) +[2026-08-22 22:26:00,792] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:26:01,182] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:S>E +[2026-08-22 22:26:13,956] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.124139845371246, 292.45479840040207, 0.0) +[2026-08-22 22:26:14,495] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=198K, U=1.086e8) +[2026-08-22 22:26:14,519] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['63:P>K'] +[2026-08-22 22:26:15,030] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:F>A;46:F>A;61:G>A +[2026-08-22 22:26:23,631] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=280K, U=1.003e8) +[2026-08-22 22:26:23,647] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['51:S>W'] +[2026-08-22 22:26:24,256] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.6698 +[2026-08-22 22:26:24,256] [INFO] [train_post.py:1185] [ep 20] alpha=0.984 buffer=600 | wt=KVDKDPKRSGKAAKRKPDKP | 14572s +[2026-08-22 22:26:25,054] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 22:26:30,850] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.016e8) +[2026-08-22 22:26:32,016] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.0867066383362, 0.0) +[2026-08-22 22:26:46,927] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.146e8) +[2026-08-22 22:26:46,938] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:T>Y +[2026-08-22 22:26:47,380] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>Y +[2026-08-22 22:27:21,644] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:27:22,236] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:27:22,315] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:27:22,865] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:27:22,945] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:27:22,946] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:T>E;80:P>D +[2026-08-22 22:27:23,386] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:27:23,464] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:27:23,464] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:27:23,887] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:27:23,965] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 22:27:24,372] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:V>S;64:K>S;77:V>D +[2026-08-22 22:27:25,132] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:27:25,583] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:P>K +[2026-08-22 22:27:37,183] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=278K, U=1.177e8) +[2026-08-22 22:27:43,683] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:27:58,319] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:27:58,324] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:P>C +[2026-08-22 22:27:58,324] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:T>C;60:D>C +[2026-08-22 22:28:11,016] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.027e8) +[2026-08-22 22:28:11,021] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['46:F>A'] +[2026-08-22 22:28:11,031] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:P>K +[2026-08-22 22:28:19,757] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 273.4444596171379, 0.0) +[2026-08-22 22:28:19,812] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=279K, U=1.106e8) +[2026-08-22 22:28:20,265] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:V>E +[2026-08-22 22:28:40,392] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:29:02,918] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=268K, U=1.042e8) +[2026-08-22 22:29:03,379] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:A>Y +[2026-08-22 22:29:04,031] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:29:04,046] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 22:29:04,441] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:V>F +[2026-08-22 22:29:39,645] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:29:39,660] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:P>K +[2026-08-22 22:29:39,660] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:P>K +[2026-08-22 22:29:39,660] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:F>A;45:G>A;46:F>A +[2026-08-22 22:29:40,124] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>F +[2026-08-22 22:29:43,230] [INFO] [train_post.py:710] Survivor mutant: REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDKKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo6_s20_ep001_0_20.npz +[2026-08-22 22:29:44,095] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:D>L +[2026-08-22 22:29:47,244] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=219K, U=1.134e8) +[2026-08-22 22:30:05,731] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:30:09,836] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:N>Y +[2026-08-22 22:30:15,899] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=242K, U=1.019e8) +[2026-08-22 22:30:16,309] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:P>Q;19:E>Q;20:S>Q +[2026-08-22 22:30:42,896] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.2378093004226685, 293.6032917201519, 0.0) +[2026-08-22 22:31:01,807] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:31:11,212] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.5540441274642944, 260.0, 0.0) +[2026-08-22 22:31:14,317] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 22:31:18,460] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=200K, U=1.093e8) +[2026-08-22 22:31:18,518] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:D>L'] +[2026-08-22 22:31:18,579] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:T>F;61:R>F;62:A>F +[2026-08-22 22:31:18,579] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>F;62:A>F +[2026-08-22 22:31:18,579] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:K>F;14:D>L +[2026-08-22 22:31:18,579] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:K>L;4:D>L;5:K>L +[2026-08-22 22:31:18,984] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:G>F;60:T>F +[2026-08-22 22:31:59,930] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=239K, U=1.074e8) +[2026-08-22 22:31:59,951] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:D>F +[2026-08-22 22:31:59,951] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 14:T>F;15:R>F +[2026-08-22 22:32:00,372] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:A>K +[2026-08-22 22:32:02,216] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:32:02,692] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:S>N +[2026-08-22 22:32:02,812] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 370/400 (T=330K, U=1.254e8) +[2026-08-22 22:32:02,838] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['22:V>F'] +[2026-08-22 22:32:03,261] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:V>F +[2026-08-22 22:32:04,994] [INFO] [train_post.py:710] Survivor mutant: GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEYSRPRSSATKESRDRDTTVPYTPGERRDR (steps=20, Q=0.53, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo17_s20_ep010_0_20.npz +[2026-08-22 22:32:05,018] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>Y +[2026-08-22 22:32:05,436] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:32:05,479] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GAKTPEVSTVEEPGPRGKPT... (n_res=80) +[2026-08-22 22:32:05,729] [INFO] [pseudo_labels.py:75] 伪标签回流: 155 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1240 条） +[2026-08-22 22:32:06,605] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2429 +[2026-08-22 22:32:06,606] [INFO] [train_post.py:1185] [ep 10] alpha=0.992 buffer=340 | wt=GAKTPEVSTVEEPGPRGKPT | 10472s +[2026-08-22 22:32:06,669] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.009e8) +[2026-08-22 22:32:07,277] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:V>E +[2026-08-22 22:32:07,778] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 22:32:17,944] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:32:17,950] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:K>L;9:P>R;10:R>L +[2026-08-22 22:32:18,388] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:K>R;31:P>R +[2026-08-22 22:32:18,467] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #51-#60) +[2026-08-22 22:32:18,467] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>L +[2026-08-22 22:32:18,870] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:T>D +[2026-08-22 22:32:22,461] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:32:22,506] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:S>W +[2026-08-22 22:32:22,506] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 24:S>C +[2026-08-22 22:32:38,058] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:32:38,646] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:32:43,395] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=221K, U=1.058e8) +[2026-08-22 22:32:47,850] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:D>N +[2026-08-22 22:33:27,883] [INFO] [train_post.py:710] Survivor mutant: REKDKVDKKGAFKDSKRVDREAKSTKPTRKSSPKERVTARDPKDGSKVVTAAVSSSGPDFRAVPAEDPTPDSRTTSSEPV (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo6_s20_ep001_1_20.npz +[2026-08-22 22:33:28,297] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:P>K;44:D>K +[2026-08-22 22:33:49,579] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=191K, U=1.122e8) +[2026-08-22 22:33:54,300] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.003e8) +[2026-08-22 22:33:54,319] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['28:V>E'] +[2026-08-22 22:33:54,536] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=178K, U=1.052e8) +[2026-08-22 22:33:54,549] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['78:T>D'] +[2026-08-22 22:33:56,012] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:R>D +[2026-08-22 22:34:01,698] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 327.4738664627075, 0.0) +[2026-08-22 22:34:09,660] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=265K, U=1.027e8) +[2026-08-22 22:34:09,670] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 67:F>H +[2026-08-22 22:34:12,425] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=179K, U=1.137e8) +[2026-08-22 22:34:12,975] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:P>D +[2026-08-22 22:34:25,677] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=247K, U=1.094e8) +[2026-08-22 22:34:26,133] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:N>Q +[2026-08-22 22:35:00,774] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.127e8) +[2026-08-22 22:35:09,445] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:35:14,646] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:35:15,059] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:E>S +[2026-08-22 22:35:25,870] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:35:27,507] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.648098945617676, 330.0, 0.0) +[2026-08-22 22:35:32,779] [INFO] [train_post.py:710] Survivor mutant: REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDKKKGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo6_s20_ep001_2_20.npz +[2026-08-22 22:35:33,139] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:35:33,155] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: REKDKVDKKGAGKDSKRVDR... (n_res=80) +[2026-08-22 22:35:33,370] [INFO] [pseudo_labels.py:75] 伪标签回流: 157 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1256 条） +[2026-08-22 22:35:51,513] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=204K, U=1.141e8) +[2026-08-22 22:35:51,969] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:V>D;29:R>D +[2026-08-22 22:35:55,495] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.062e8) +[2026-08-22 22:35:55,518] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['80:P>D'] +[2026-08-22 22:35:55,539] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:35:55,539] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:35:55,539] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:35:55,540] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:35:55,540] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:35:55,540] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:36:34,161] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:36:35,555] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:R>N +[2026-08-22 22:36:45,487] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 263.8558223247528, 0.0) +[2026-08-22 22:36:49,113] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:36:49,125] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:36:49,552] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:E>F +[2026-08-22 22:36:49,653] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:T>C +[2026-08-22 22:37:12,251] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 267/400 (T=273K, U=1.028e8) +[2026-08-22 22:37:12,687] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:R>Y +[2026-08-22 22:37:14,518] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:37:15,465] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=243K, U=1.139e8) +[2026-08-22 22:37:15,731] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=178K, U=1.196e8) +[2026-08-22 22:37:15,885] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>E +[2026-08-22 22:37:16,205] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:E>K;44:G>Q;73:A>K +[2026-08-22 22:38:03,754] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:38:03,773] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:P>K +[2026-08-22 22:38:04,253] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:D>A +[2026-08-22 22:38:31,976] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=182K, U=1.049e8) +[2026-08-22 22:38:35,312] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:E>R +[2026-08-22 22:38:36,816] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:38:36,832] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:38:36,833] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:38:36,833] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:38:36,833] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 74:T>D;75:V>D;80:P>D +[2026-08-22 22:38:36,833] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:38:36,833] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:38:45,616] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=182K, U=1.010e8) +[2026-08-22 22:38:46,040] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:R>P +[2026-08-22 22:38:54,231] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=194K, U=1.154e8) +[2026-08-22 22:38:54,680] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:R>Q +[2026-08-22 22:38:58,089] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=268K, U=1.062e8) +[2026-08-22 22:38:58,551] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:T>P +[2026-08-22 22:39:03,012] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 283.4013401269913, 0.0) +[2026-08-22 22:39:03,199] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.008e8) +[2026-08-22 22:39:03,232] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['59:T>C'] +[2026-08-22 22:39:03,308] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 24:S>C +[2026-08-22 22:39:03,835] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:K>C +[2026-08-22 22:39:13,226] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=260K, U=1.035e8) +[2026-08-22 22:39:13,233] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['49:T>E'] +[2026-08-22 22:39:13,640] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:E>Q;74:A>Q +[2026-08-22 22:39:45,405] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=190K, U=1.119e8) +[2026-08-22 22:39:45,419] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['47:D>A'] +[2026-08-22 22:39:45,931] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>K +[2026-08-22 22:40:07,782] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.11790132522583, 261.51550245285034, 0.0) +[2026-08-22 22:40:18,432] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.071e8) +[2026-08-22 22:40:27,710] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:40:28,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:T>Y +[2026-08-22 22:40:28,625] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=177K, U=1.099e8) +[2026-08-22 22:40:28,664] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=192K, U=1.161e8) +[2026-08-22 22:40:28,671] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['48:R>Q'] +[2026-08-22 22:40:29,126] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:R>T +[2026-08-22 22:40:37,023] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:40:55,979] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.041e8) +[2026-08-22 22:40:55,986] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['78:K>C'] +[2026-08-22 22:40:55,997] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:S>W +[2026-08-22 22:41:02,005] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=229K, U=1.172e8) +[2026-08-22 22:41:02,020] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['74:A>Q'] +[2026-08-22 22:41:02,043] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:R>E;74:A>Q;75:A>Q +[2026-08-22 22:41:02,043] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:T>E +[2026-08-22 22:41:02,043] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:S>E;49:T>E;50:P>E +[2026-08-22 22:41:02,816] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:41:14,069] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.032e8) +[2026-08-22 22:41:14,074] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['24:T>P'] +[2026-08-22 22:41:27,611] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 22:41:45,731] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:41:45,739] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:41:45,739] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:41:45,739] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 64:K>D +[2026-08-22 22:41:45,739] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:41:45,739] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:V>D +[2026-08-22 22:41:45,740] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:41:49,138] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=208K, U=1.040e8) +[2026-08-22 22:41:49,197] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['62:G>K'] +[2026-08-22 22:41:49,718] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:S>H;70:S>H +[2026-08-22 22:42:01,579] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:42:02,105] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:D>F +[2026-08-22 22:42:25,870] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=206K, U=1.161e8) +[2026-08-22 22:42:26,294] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:R>C;25:K>C;50:R>N +[2026-08-22 22:42:28,301] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:42:28,319] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:G>C +[2026-08-22 22:42:33,515] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:42:34,311] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:42:34,744] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:P>R;31:P>D +[2026-08-22 22:42:35,183] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:42:49,080] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.069485008716583, 281.846660554409, 0.0) +[2026-08-22 22:42:52,608] [INFO] [train_post.py:710] Survivor mutant: GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPTEEYSRPRSSATKESRDRDTTVPYYPGERRDR (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo17_s20_ep011_0_20.npz +[2026-08-22 22:42:53,064] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:P>R +[2026-08-22 22:42:53,204] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #560-#569) +[2026-08-22 22:42:53,658] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:V>R +[2026-08-22 22:43:10,479] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 263.3768448829651, 0.0) +[2026-08-22 22:43:41,320] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:43:48,495] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:43:48,500] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:V>F +[2026-08-22 22:43:48,907] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:T>F +[2026-08-22 22:43:58,599] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:43:58,605] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:S>W +[2026-08-22 22:43:58,987] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:43:59,165] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:P>C +[2026-08-22 22:43:59,395] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:D>K +[2026-08-22 22:44:11,376] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=194K, U=1.166e8) +[2026-08-22 22:44:11,798] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:S>T +[2026-08-22 22:44:12,041] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=226K, U=1.071e8) +[2026-08-22 22:44:12,057] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['70:S>H'] +[2026-08-22 22:44:12,068] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:F>K;71:P>K +[2026-08-22 22:44:12,513] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:R>K;44:S>K +[2026-08-22 22:44:31,311] [INFO] [train_post.py:710] Survivor mutant: VAESGVRKRRVRRATADPDVKPTAAKVPRRDVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo171_s20_ep007_0_20.npz +[2026-08-22 22:44:32,006] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:K>R;9:P>R +[2026-08-22 22:44:32,252] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #51-#60) +[2026-08-22 22:44:32,252] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:P>L;10:R>L;11:V>L +[2026-08-22 22:44:32,253] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:S>D;77:P>D;78:T>D +[2026-08-22 22:44:32,676] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>C +[2026-08-22 22:44:38,153] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:44:38,182] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:44:38,182] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:44:38,182] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D;62:D>F +[2026-08-22 22:44:38,183] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:44:38,183] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:44:47,123] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:44:53,304] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:44:53,738] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>E +[2026-08-22 22:44:59,094] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.320e8) +[2026-08-22 22:44:59,247] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:P>F +[2026-08-22 22:45:02,531] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>P +[2026-08-22 22:45:58,758] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=213K, U=1.013e8) +[2026-08-22 22:46:04,069] [INFO] [train_post.py:710] Survivor mutant: REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARKKKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo6_s20_ep002_0_20.npz +[2026-08-22 22:46:04,512] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:D>K +[2026-08-22 22:46:05,732] [INFO] [train_post.py:710] Survivor mutant: AKDEPDALVETPGSPERGQSTVFFGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep027_0_20.npz +[2026-08-22 22:46:06,014] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=252K, U=1.001e8) +[2026-08-22 22:46:06,162] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:T>P +[2026-08-22 22:46:06,523] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:46:06,578] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GAKTPEVSTVEEPGPRGKPT... (n_res=80) +[2026-08-22 22:46:07,444] [INFO] [pseudo_labels.py:75] 伪标签回流: 161 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1288 条） +[2026-08-22 22:46:09,305] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:46:09,347] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:46:09,347] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 64:K>D +[2026-08-22 22:46:09,347] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:46:09,347] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:46:09,347] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 64:K>D +[2026-08-22 22:46:09,886] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.1558 +[2026-08-22 22:46:09,887] [INFO] [train_post.py:1185] [ep 20] alpha=0.985 buffer=540 | wt=PKPEKETAEEVKRSSETGKS | 10856s +[2026-08-22 22:46:10,588] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/high/checkpoints/posttrain +[2026-08-22 22:46:16,698] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=205K, U=1.123e8) +[2026-08-22 22:46:16,746] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:S>D;63:E>M;78:T>D +[2026-08-22 22:46:17,191] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:R>D +[2026-08-22 22:46:27,679] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=261K, U=1.240e8) +[2026-08-22 22:46:28,845] [INFO] [train_post.py:710] Survivor mutant: FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRARTVKKKGFDRADGTKSDVKASKGGPEKRGRSSPRASDVVKRS (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo132_s20_ep014_0_20.npz +[2026-08-22 22:46:29,297] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:46:29,355] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: FFATPTGTKARDATRPTGVK... (n_res=80) +[2026-08-22 22:46:30,763] [INFO] [pseudo_labels.py:75] 伪标签回流: 162 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1296 条） +[2026-08-22 22:46:34,623] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:46:42,326] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.049e8) +[2026-08-22 22:46:42,340] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['71:A>E'] +[2026-08-22 22:46:42,787] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:P>Q +[2026-08-22 22:46:59,476] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=180K, U=1.043e8) +[2026-08-22 22:47:06,935] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:47:26,349] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.276773691177368, 267.4321905076504, 0.0) +[2026-08-22 22:48:00,133] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:48:00,137] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:G>C +[2026-08-22 22:48:06,965] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:48:08,895] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=215K, U=1.184e8) +[2026-08-22 22:48:09,309] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:48:09,325] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAESGVRKRRVRRATADPDV... (n_res=80) +[2026-08-22 22:48:09,801] [INFO] [train_post.py:710] Survivor mutant: REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDKKKGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo6_s20_ep002_1_20.npz +[2026-08-22 22:48:10,240] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:T>F;61:R>F +[2026-08-22 22:48:10,620] [INFO] [pseudo_labels.py:75] 伪标签回流: 162 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1296 条） +[2026-08-22 22:48:31,436] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=277K, U=1.001e8) +[2026-08-22 22:48:31,439] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['21:T>P'] +[2026-08-22 22:48:31,808] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:48:31,793] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:48:31,863] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDALVETPGSPERGQS... (n_res=80) +[2026-08-22 22:48:32,651] [INFO] [pseudo_labels.py:75] 伪标签回流: 163 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1304 条） +[2026-08-22 22:48:32,902] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:G>N +[2026-08-22 22:48:46,447] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:48:46,868] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:S>N +[2026-08-22 22:48:59,730] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 244/400 (T=288K, U=1.008e8) +[2026-08-22 22:48:59,735] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['18:P>Q'] +[2026-08-22 22:49:00,148] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:R>E;49:T>Q;50:P>E +[2026-08-22 22:49:14,291] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:49:33,909] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:49:33,920] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:K>C +[2026-08-22 22:49:33,920] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:T>C +[2026-08-22 22:49:33,921] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:D>W +[2026-08-22 22:49:33,930] [WARNING] [train_post.py:1158] [ep 27] Path B suffered 15 consecutive episodes of 0 survivors -> backtracking to parent structure KVDKDPKRSGKAAKRKPDKP... (1 remaining in stack) +[2026-08-22 22:49:34,444] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:49:34,462] [INFO] [train_post.py:1165] ✓ Backtracked successfully to parent KVDKDPKRSGKAAKRKPDKP... (n_res=80) +[2026-08-22 22:49:43,495] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=196K, U=1.119e8) +[2026-08-22 22:49:43,914] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:D>L +[2026-08-22 22:50:36,444] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=212K, U=1.086e8) +[2026-08-22 22:50:38,251] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:50:38,322] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:50:38,322] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:V>D +[2026-08-22 22:50:38,322] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:50:38,322] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:50:38,322] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:V>D;76:K>D +[2026-08-22 22:50:43,273] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=201K, U=1.012e8) +[2026-08-22 22:50:45,651] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=196K, U=1.104e8) +[2026-08-22 22:50:45,685] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['8:S>N'] +[2026-08-22 22:50:46,155] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:N>G +[2026-08-22 22:50:46,407] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:N>D +[2026-08-22 22:51:52,128] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=210K, U=1.054e8) +[2026-08-22 22:51:52,547] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:G>F;13:K>F;80:V>F +[2026-08-22 22:51:55,113] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.799576759338379, 260.0, 0.0) +[2026-08-22 22:52:49,630] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=202K, U=1.060e8) +[2026-08-22 22:52:49,613] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=185K, U=1.041e8) +[2026-08-22 22:52:49,705] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:R>N +[2026-08-22 22:52:50,082] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:K>Q;47:S>Q;48:R>Y +[2026-08-22 22:52:57,371] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:53:13,656] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:53:21,027] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:53:21,039] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:P>D +[2026-08-22 22:53:21,040] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:53:21,040] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D +[2026-08-22 22:53:21,040] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D;80:P>D +[2026-08-22 22:53:21,040] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:R>D;80:P>D +[2026-08-22 22:53:21,040] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:V>D +[2026-08-22 22:53:21,053] [WARNING] [train_post.py:1158] [ep 22] Path B suffered 15 consecutive episodes of 0 survivors -> backtracking to parent structure PKPEKETAEEVKRSSETGKS... (1 remaining in stack) +[2026-08-22 22:53:21,562] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:53:21,591] [INFO] [train_post.py:1165] ✓ Backtracked successfully to parent PKPEKETAEEVKRSSETGKS... (n_res=80) +[2026-08-22 22:53:40,214] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 296.50338542461395, 0.0) +[2026-08-22 22:54:04,186] [INFO] [train_post.py:710] Survivor mutant: REKDKVDKKGAFFDSKRVDREAKSTKPTRKSSPKERVTARDKKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPF (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo6_s20_ep002_2_20.npz +[2026-08-22 22:54:04,603] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:K>H +[2026-08-22 22:54:12,914] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.245426654815674, 299.4939330816269, 0.0) +[2026-08-22 22:54:23,768] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:54:24,280] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:E>W +[2026-08-22 22:54:26,474] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:54:26,492] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:T>E +[2026-08-22 22:54:26,874] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:S>E +[2026-08-22 22:55:00,343] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:55:00,351] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:F>K +[2026-08-22 22:55:00,352] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:P>K +[2026-08-22 22:55:00,352] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 15:R>F;45:G>F +[2026-08-22 22:55:00,822] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>K;72:R>K +[2026-08-22 22:55:06,727] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=208K, U=1.018e8) +[2026-08-22 22:55:06,753] [WARNING] [train_post.py:521] [restart-gate] Added 3 items to explosive blacklist (equilibrate explosion, bucket=acid): ['41:K>Q', '47:S>Q', '48:R>Y'] +[2026-08-22 22:55:06,766] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:S>N;9:P>N;37:D>M +[2026-08-22 22:55:06,767] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:S>N;45:V>T +[2026-08-22 22:55:06,767] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:T>M;48:R>Q +[2026-08-22 22:55:08,752] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.393218278884888, 286.29407274723053, 0.0) +[2026-08-22 22:55:23,487] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:55:30,417] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:55:30,884] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:T>R +[2026-08-22 22:56:09,357] [INFO] [train_post.py:710] Survivor mutant: REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPHERVTARDKKDGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo6_s20_ep002_3_20.npz +[2026-08-22 22:56:09,760] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:K>F;14:D>F +[2026-08-22 22:56:15,188] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:56:15,690] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:K>R +[2026-08-22 22:56:15,785] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #51-#60) +[2026-08-22 22:56:16,202] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:K>R;9:R>L +[2026-08-22 22:56:16,292] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #51-#60) +[2026-08-22 22:56:16,721] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:R>D;30:R>D;31:D>R +[2026-08-22 22:56:27,992] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.042e8) +[2026-08-22 22:56:27,995] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['13:S>E'] +[2026-08-22 22:56:28,422] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:P>E;54:G>E +[2026-08-22 22:56:35,052] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.201e8) +[2026-08-22 22:56:35,149] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['73:E>W'] +[2026-08-22 22:56:39,000] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:D>N +[2026-08-22 22:56:42,350] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:56:42,760] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:F>P +[2026-08-22 22:57:04,476] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:57:27,091] [INFO] [train_post.py:710] Survivor mutant: FFATPTGTKARDATRPTGVKTKPAGEGARETTAKKKRAKTVKKKGFDRADGTKSDVKASKGGPEKRGRSSPKASDVVKRS (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo132_s20_ep015_0_20.npz +[2026-08-22 22:57:27,568] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>K;40:T>K +[2026-08-22 22:58:01,415] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=220K, U=1.087e8) +[2026-08-22 22:58:01,794] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:58:01,820] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: REKDKVDKKGAGKDSKRVDR... (n_res=80) +[2026-08-22 22:58:02,800] [INFO] [pseudo_labels.py:75] 伪标签回流: 166 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1328 条） +[2026-08-22 22:58:05,712] [INFO] [train_post.py:710] Survivor mutant: GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPRRPDVDVDPREEYSRPRSSATKESRDRDTTVPYYPGERRDR (steps=20, Q=0.57, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo17_s20_ep012_0_20.npz +[2026-08-22 22:58:06,233] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:P>E +[2026-08-22 22:58:11,824] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.102e8) +[2026-08-22 22:58:12,216] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:R>E +[2026-08-22 22:58:27,239] [INFO] [train_post.py:710] Survivor mutant: VAESGVRKRRVRRATADPDVKPTAAKVPDDRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo171_s20_ep008_0_20.npz +[2026-08-22 22:58:27,692] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:R>L;10:R>L;11:V>D +[2026-08-22 22:58:30,533] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:58:31,169] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>C +[2026-08-22 22:58:44,376] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=273K, U=1.087e8) +[2026-08-22 22:58:44,798] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:F>H +[2026-08-22 22:59:24,314] [INFO] [train_post.py:710] Survivor mutant: VVRDKFPFFRASNNSESGPVDKIVTGEPPRSENPNTKNPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGENNR (steps=20, Q=0.70, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo137_s20_ep028_0_20.npz +[2026-08-22 22:59:24,809] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:R>W +[2026-08-22 22:59:27,960] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 286.08455860614777, 0.0) +[2026-08-22 22:59:45,964] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=253K, U=1.101e8) +[2026-08-22 22:59:45,979] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:G>K;63:P>K +[2026-08-22 22:59:46,423] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:59:46,487] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: FFATPTGTKARDATRPTGVK... (n_res=80) +[2026-08-22 22:59:46,795] [INFO] [pseudo_labels.py:75] 伪标签回流: 169 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1352 条） +[2026-08-22 23:00:15,036] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=227K, U=1.083e8) +[2026-08-22 23:00:15,497] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:A>P;15:T>P +[2026-08-22 23:00:16,882] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=261K, U=1.011e8) +[2026-08-22 23:00:16,901] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:S>E +[2026-08-22 23:00:22,634] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 23:00:24,484] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=215K, U=1.019e8) +[2026-08-22 23:00:25,084] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>C +[2026-08-22 23:00:29,309] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=261K, U=1.052e8) +[2026-08-22 23:00:29,800] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:T>R +[2026-08-22 23:00:47,455] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:00:47,890] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:N>M +[2026-08-22 23:00:56,208] [INFO] [train_post.py:710] Survivor mutant: AKDEPDALVETPGSPERGQSTVHFGKGRRGPDVVAGRKEVPATPPAAVKGSQVTAPGVAPPRVVKHFHRDPKDTAATGPT (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo155_s20_ep028_0_20.npz +[2026-08-22 23:00:56,643] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:R>L +[2026-08-22 23:01:22,126] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=182K, U=1.076e8) +[2026-08-22 23:01:23,157] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:D>N +[2026-08-22 23:01:34,860] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:01:34,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:S>E +[2026-08-22 23:01:34,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:A>E +[2026-08-22 23:01:34,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:P>Q;19:E>Q;20:S>Q +[2026-08-22 23:01:40,486] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 23:02:07,208] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=228K, U=1.138e8) +[2026-08-22 23:02:07,667] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:P>R;19:D>R;31:D>R +[2026-08-22 23:02:08,859] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 23:02:17,474] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=187K, U=1.092e8) +[2026-08-22 23:02:17,944] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:N>G +[2026-08-22 23:02:29,525] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.057e8) +[2026-08-22 23:02:29,530] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['61:A>C'] +[2026-08-22 23:02:29,551] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:A>C +[2026-08-22 23:02:30,118] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>W +[2026-08-22 23:02:53,159] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:02:53,180] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:S>E +[2026-08-22 23:02:53,180] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:T>E +[2026-08-22 23:02:53,574] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:S>E +[2026-08-22 23:03:00,184] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=267K, U=1.123e8) +[2026-08-22 23:03:00,602] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 23:03:00,649] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GAKTPEVSTVEEPGPRGKPT... (n_res=80) +[2026-08-22 23:03:01,035] [INFO] [pseudo_labels.py:75] 伪标签回流: 170 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1360 条） +[2026-08-22 23:03:28,493] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:03:28,516] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:R>D;80:P>D +[2026-08-22 23:03:29,087] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:R>D +[2026-08-22 23:03:34,032] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=265K, U=1.151e8) +[2026-08-22 23:03:34,508] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:E>F +[2026-08-22 23:03:50,162] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=212K, U=1.132e8) +[2026-08-22 23:03:50,339] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['14:D>N'] +[2026-08-22 23:03:54,144] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 23:03:54,461] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVRDKFPFFRASNNSESGPV... (n_res=80) +[2026-08-22 23:03:58,257] [INFO] [pseudo_labels.py:75] 伪标签回流: 170 条 -> ../data/data_efficiency/soup_rl/high/pseudo.tfrecord（加权后 1360 条） +[2026-08-22 23:04:06,169] [INFO] [train_post.py:710] Survivor mutant: VAESGVRKRRVRRATADRRVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/high/pseudo_labels/pseudo_soup_denovo171_s20_ep008_1_20.npz +[2026-08-22 23:04:06,958] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:V>D;62:S>D;79:R>D +[2026-08-22 23:04:18,782] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.045e8) +[2026-08-22 23:04:19,435] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>W +[2026-08-22 23:04:33,949] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.003e8) +[2026-08-22 23:04:33,958] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:S>E +[2026-08-22 23:04:33,958] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:S>E +[2026-08-22 23:04:38,393] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=239K, U=1.074e8) +[2026-08-22 23:04:38,412] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['43:N>G'] +[2026-08-22 23:04:38,433] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:S>N +[2026-08-22 23:04:38,859] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:P>N +[2026-08-22 23:04:39,622] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) diff --git a/soup/full20/low/checkpoints/posttrain/model_ep0000.weights.h5 b/soup/full20/low/checkpoints/posttrain/model_ep0000.weights.h5 new file mode 100644 index 0000000000000000000000000000000000000000..1113f9d4515ce1550dd52eb9abb96f47477750d9 --- /dev/null +++ b/soup/full20/low/checkpoints/posttrain/model_ep0000.weights.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b035be3d591999d95da2c94744267eaad7b62a8cefbfdfb816fb23c7e7e6da30 +size 20301232 diff --git a/soup/full20/low/checkpoints/posttrain/model_ep0010.weights.h5 b/soup/full20/low/checkpoints/posttrain/model_ep0010.weights.h5 new file mode 100644 index 0000000000000000000000000000000000000000..06346fa74e247179de5a91e0a8cb4f835d8add25 --- /dev/null +++ b/soup/full20/low/checkpoints/posttrain/model_ep0010.weights.h5 @@ -0,0 +1,3 @@ +version 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+0,soup_denovo168_s20,44:T>K,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS,conservative,12.036,0.602,1,6.09,296.077 +0,soup_denovo100_s20,2:V>T,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,12.941,0.647,1,2.603,312.753 +2,soup_denovo102_s20,23:G>Q;41:S>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTRRQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.036,0.602,1,8.221,314.489 +2,soup_denovo102_s20,56:E>Q,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRRSQQEPDTGGRTTTGPQGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.127,0.606,1,8.221,314.489 +0,soup_denovo174_s20,32:D>R,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,12.398,0.62,1,2.0,305.194 +2,soup_denovo102_s20,40:R>Q;41:S>Q,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRQQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.308,0.615,1,8.221,314.489 +1,soup_denovo130_s20,60:S>K;62:P>K,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVDKSRDKDV,aggressive,12.489,0.624,1,4.851,297.17 +0,soup_denovo174_s20,32:D>R,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,11.855,0.593,1,2.0,305.194 +7,soup_denovo0_s20,32:A>K,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGKVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGSKGSEGST,conservative,11.674,0.584,1,5.795,330.0 +2,soup_denovo102_s20,23:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTRRSQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,11.584,0.579,1,8.221,314.489 +3,soup_denovo121_s20,38:P>K,KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS,conservative,13.394,0.67,1,10.0,315.547 +11,soup_denovo125_s20,68:E>K,RETDDDGEKARRAVGDSSAPSEPEADTSMVTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP,aggressive,12.036,0.602,1,7.548,260.0 +11,soup_denovo125_s20,7:G>M;32:G>M;33:G>M,RETDDDMEKARRAVGDSSAPSEPEADTSMVTMMKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP,aggressive,13.213,0.661,1,7.548,260.0 +3,soup_denovo102_s20,39:R>Q;40:R>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.67,0.633,1,8.398,314.755 +11,soup_denovo125_s20,31:T>M,RETDDDGEKARRAVGDSSAPSEPEADTSMVMGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP,aggressive,12.489,0.624,1,7.548,260.0 +8,soup_denovo0_s20,73:S>K,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGKVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGKKGSEGST,aggressive,12.76,0.638,1,7.936,273.394 +11,soup_denovo125_s20,32:G>M,RETDDDGEKARRAVGDSSAPSEPEADTSMVTMGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP,conservative,11.855,0.593,1,7.548,260.0 +4,soup_denovo121_s20,2:F>Q,KQKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS,conservative,13.122,0.656,1,10.0,321.13 +11,soup_denovo125_s20,30:V>M,RETDDDGEKARRAVGDSSAPSEPEADTSMMTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP,aggressive,12.579,0.629,1,7.548,260.0 +1,soup_denovo174_s20,32:D>R,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,11.041,0.552,1,3.863,307.537 +1,soup_denovo174_s20,32:D>R,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,12.308,0.615,1,3.863,307.537 +3,soup_denovo102_s20,61:V>S;62:V>Q;63:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTRRQQQEPDTGGRTTTGPEGRDKSQQKDEGGGGAGASKKTRVK,aggressive,11.674,0.584,1,8.398,314.755 +3,soup_denovo102_s20,39:R>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQRQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.398,0.62,1,8.398,314.755 +4,soup_denovo121_s20,59:V>H;61:T>H,KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHHKERDVDKTVAPETAVTTPS,aggressive,12.127,0.606,1,10.0,321.13 +1,soup_denovo174_s20,20:V>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,12.036,0.602,1,3.863,307.537 +12,soup_denovo125_s20,28:S>M;30:V>M,RETDDDGEKARRAVGDSSAPSEPEADTMMMTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP,aggressive,12.036,0.602,1,10.0,285.175 +3,soup_denovo130_s20,62:K>N,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKNASVAKGEEEVDKSRDKDV,aggressive,12.127,0.606,1,3.117,310.741 +4,soup_denovo102_s20,61:V>Q;62:V>Q;63:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.398,0.62,1,6.13,313.857 +4,soup_denovo102_s20,42:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.579,0.629,1,6.13,313.857 +5,soup_denovo121_s20,59:V>H;61:T>H,KQKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHHKERDVDKTVAPETAVTTPS,aggressive,11.946,0.597,1,6.758,324.497 +5,soup_denovo121_s20,59:V>H;61:T>R,KQKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHRKERDVDKTVAPETAVTTPS,aggressive,12.941,0.647,1,6.758,324.497 +13,soup_denovo125_s20,31:T>M,RETDDDGEKARRAVGDSSAPSEPEADTMMMMGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP,aggressive,12.76,0.638,1,6.0,260.0 +4,soup_denovo102_s20,39:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.217,0.611,1,6.13,313.857 +2,soup_denovo174_s20,20:V>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,11.493,0.575,1,2.0,292.44 +4,soup_denovo130_s20,62:N>K,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVDKSRDKDV,aggressive,12.851,0.643,1,6.0,290.213 +4,soup_denovo130_s20,54:P>N,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRNTNNRVKKNASVAKGEEEVDKSRDKDV,aggressive,11.765,0.588,1,6.0,290.213 +2,soup_denovo174_s20,41:A>G,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPGPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,12.127,0.606,1,2.0,292.44 +4,soup_denovo130_s20,72:V>Y;73:D>L;74:K>L,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKNASVAKGEEEYLLSRDKDV,aggressive,13.665,0.683,1,6.0,290.213 +5,soup_denovo102_s20,41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.217,0.611,1,10.0,302.433 +5,soup_denovo102_s20,6:V>S;7:V>S;8:K>G,TAKTRSSGKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.032,0.652,1,10.0,302.433 +5,soup_denovo102_s20,24:A>Q;26:A>Q,TAKTRVVKKGKSKRVTKKGVVPQQVQETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,11.855,0.593,1,10.0,302.433 +4,soup_denovo100_s20,3:G>T,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,13.213,0.661,1,6.0,313.061 +12,soup_denovo153_s20,60:R>V,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERVDVRRSGRAPTKVGAASTEVV,aggressive,13.213,0.661,1,4.0,260.0 +4,soup_denovo174_s20,32:R>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,13.303,0.665,1,3.795,306.561 +6,soup_denovo102_s20,41:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.308,0.615,1,9.846,320.807 +5,soup_denovo100_s20,42:D>R,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRREERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,13.846,0.692,1,4.0,320.417 +7,soup_denovo130_s20,73:D>L;74:K>L,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVLLSRDKDV,aggressive,13.213,0.661,1,6.178,298.397 +5,soup_denovo100_s20,33:K>T,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVTGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,12.398,0.62,1,4.0,320.417 +7,soup_denovo130_s20,54:P>V,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRVTNNRVKKKASVAKGEEEVDKSRDKDV,aggressive,10.95,0.548,1,6.178,298.397 +0,soup_denovo159_s20,34:R>W;61:G>W;62:K>W,APEPEGKTGRSAVEDATVPEEKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,12.851,0.643,1,9.487,311.203 +5,soup_denovo174_s20,32:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,12.76,0.638,1,2.117,264.091 +7,soup_denovo130_s20,54:P>V;55:T>V;73:D>V,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRVVNNRVKKKASVAKGEEEVVKSRDKDV,aggressive,13.213,0.661,1,6.178,298.397 +7,soup_denovo130_s20,71:E>L,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEELVDKSRDKDV,aggressive,11.312,0.566,1,6.178,298.397 +5,soup_denovo174_s20,33:P>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,12.308,0.615,1,2.117,264.091 +5,soup_denovo174_s20,32:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,13.213,0.661,1,2.117,264.091 +0,soup_denovo159_s20,34:R>W,APEPEGKTGRSAVEDATVPEEKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGGKGVKDTKAPKGVSGDAVAG,conservative,12.127,0.606,1,9.487,311.203 +6,soup_denovo100_s20,33:K>R,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,14.299,0.715,1,9.851,307.453 +1,soup_denovo113_s20,33:G>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,13.213,0.661,1,2.0,285.024 +7,soup_denovo102_s20,42:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,14.57,0.729,1,2.591,308.067 +8,soup_denovo130_s20,69:E>L;70:E>L;71:E>L,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLVLLSRDKDV,aggressive,11.765,0.588,1,8.0,265.235 +0,soup_denovo21_s20,1:G>Y,YAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,13.122,0.656,1,2.0,283.556 +6,soup_denovo174_s20,33:P>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,12.76,0.638,1,2.0,290.998 +8,soup_denovo130_s20,76:R>I,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVLLSIDKDV,aggressive,12.308,0.615,1,8.0,265.235 +1,soup_denovo113_s20,33:G>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,13.303,0.665,1,2.0,285.024 +8,soup_denovo130_s20,34:D>N;35:D>M;36:G>M,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSANMMVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVLLSRDKDV,aggressive,12.76,0.638,1,8.0,265.235 +0,soup_denovo140_s20,3:T>E,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,11.855,0.593,1,2.0,306.6 +8,soup_denovo102_s20,39:Q>G;41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.308,0.615,1,4.0,329.171 +7,soup_denovo100_s20,66:A>G;67:D>G;68:V>G,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,aggressive,13.484,0.674,1,4.0,280.782 +8,soup_denovo130_s20,2:A>R;37:V>R,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGRRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVLLSRDKDV,aggressive,12.308,0.615,1,8.0,265.235 +1,soup_denovo159_s20,21:E>V,APEPEGKTGRSAVEDATVPEVKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,12.67,0.633,1,6.443,307.824 +20,soup_denovo153_s20,55:S>V,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTVGGERVDVRRSGRAPTKVGAASTEVV,conservative,10.86,0.543,1,8.753,260.0 +8,soup_denovo102_s20,41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.851,0.643,1,4.0,329.171 +8,soup_denovo102_s20,10:G>S;42:G>Q,TAKTRVVKKSKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.122,0.656,1,4.0,329.171 +8,soup_denovo174_s20,32:R>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,13.394,0.67,1,2.0,319.134 +8,soup_denovo102_s20,41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.579,0.629,1,4.0,329.171 +9,soup_denovo130_s20,2:A>R;36:G>R;37:V>R,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRRRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLVLLSRDKDV,aggressive,12.217,0.611,1,10.0,277.549 +9,soup_denovo130_s20,36:G>R;37:V>R;51:G>R,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRRRGDPEETSREARDRRRPTNNRVKKKASVAKGLLLVLLSRDKDV,aggressive,12.308,0.615,1,10.0,277.549 +9,soup_denovo102_s20,39:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.756,0.688,1,2.998,323.486 +9,soup_denovo102_s20,39:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.213,0.661,1,2.998,323.486 +9,soup_denovo102_s20,42:G>Q;56:E>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQGQQEPDTGGRTTTGPQGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.941,0.647,1,2.998,323.486 +22,soup_denovo153_s20,20:G>V;22:G>V,RVVGVRAPTADKASTSGGDVVVKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTVGGERVDVRRSGRAPTKVGAASTEVV,aggressive,11.855,0.593,1,5.112,317.22 +5,soup_denovo159_s20,29:P>T;30:S>T;49:V>Q,APEPEGKTGRSAVEDATVPEVKSESGTTTTSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,12.127,0.606,1,6.0,277.206 +0,soup_denovo126_s20,35:A>Q;37:T>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEERQSQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,11.855,0.593,1,6.393,295.953 +10,soup_denovo174_s20,32:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,12.76,0.638,1,2.0,297.312 +10,soup_denovo130_s20,37:R>L;72:V>L,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRLRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,12.941,0.647,1,8.24,314.102 +10,soup_denovo174_s20,33:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,12.398,0.62,1,2.0,297.312 +11,soup_denovo100_s20,29:V>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,12.76,0.638,1,2.0,304.606 +10,soup_denovo174_s20,32:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,12.217,0.611,1,2.0,297.312 +7,soup_denovo21_s20,1:Y>N,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,12.76,0.638,1,4.0,274.344 +11,soup_denovo102_s20,41:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.579,0.629,1,2.0,314.533 +6,soup_denovo159_s20,1:A>W;34:W>V,WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGVVEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,13.032,0.652,1,8.443,330.0 +11,soup_denovo102_s20,40:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.851,0.643,1,2.0,314.533 +12,soup_denovo100_s20,54:R>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKAVRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,13.665,0.683,1,2.0,291.675 +1,soup_denovo126_s20,34:R>Q;35:Q>A,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,11.765,0.588,1,5.707,291.778 +11,soup_denovo130_s20,35:D>R;37:L>R,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,12.036,0.602,1,10.0,326.163 +7,soup_denovo159_s20,34:V>W,WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,12.579,0.629,1,4.646,330.0 +11,soup_denovo130_s20,74:L>E,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRLRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLLLESRDKDV,aggressive,13.394,0.67,1,10.0,326.163 +11,soup_denovo102_s20,40:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,conservative,12.941,0.647,1,2.0,314.533 +7,soup_denovo159_s20,6:G>V,WPEPEVKTGRSAVEDATVPEVKSESGTTTTSGVVEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,12.308,0.615,1,4.646,330.0 +7,soup_denovo159_s20,30:T>Y,WPEPEGKTGRSAVEDATVPEVKSESGTTTYSGVVEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,12.76,0.638,1,4.646,330.0 +12,soup_denovo102_s20,40:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.122,0.656,1,2.765,308.709 +12,soup_denovo130_s20,2:R>V;40:D>L,VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,12.941,0.647,1,4.723,313.957 +12,soup_denovo102_s20,40:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.394,0.67,1,2.765,308.709 +12,soup_denovo102_s20,39:Q>G;40:Q>G;41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.665,0.683,1,2.765,308.709 +14,soup_denovo100_s20,32:V>L,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKALRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,aggressive,14.027,0.701,1,3.493,305.981 +13,soup_denovo174_s20,72:R>C,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,13.937,0.697,1,2.0,308.665 +2,soup_denovo126_s20,53:T>M;54:G>M,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,11.312,0.566,1,2.943,298.84 +12,soup_denovo102_s20,39:Q>G;40:Q>G;41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.851,0.643,1,2.765,308.709 +13,soup_denovo174_s20,1:G>Q;32:R>Q;33:Q>R,QATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,aggressive,12.76,0.638,1,2.0,308.665 +13,soup_denovo130_s20,36:R>L,VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRLRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,11.674,0.584,1,10.0,295.553 +15,soup_denovo113_s20,36:V>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,12.398,0.62,1,2.0,260.0 +2,soup_denovo126_s20,36:S>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQAQQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,11.312,0.566,1,2.943,298.84 +12,soup_denovo102_s20,39:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.213,0.661,1,2.765,308.709 +14,soup_denovo100_s20,32:V>R,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,13.032,0.652,1,3.493,305.981 +13,soup_denovo102_s20,41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.579,0.629,1,6.046,329.169 +16,soup_denovo113_s20,35:A>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,12.217,0.611,1,2.0,271.068 +14,soup_denovo130_s20,36:L>R,VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,10.95,0.548,1,10.0,330.0 +15,soup_denovo100_s20,32:L>R,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,13.303,0.665,1,2.0,330.0 +14,soup_denovo130_s20,1:V>R;2:V>R,RRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRLRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,12.67,0.633,1,10.0,330.0 +13,soup_denovo102_s20,39:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.398,0.62,1,6.046,329.169 +13,soup_denovo102_s20,41:Q>G;45:P>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEGDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.851,0.643,1,6.046,329.169 +9,soup_denovo159_s20,35:E>W,WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGVWWEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,11.946,0.597,1,10.0,330.0 +16,soup_denovo174_s20,33:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,13.484,0.674,1,2.0,330.0 +13,soup_denovo102_s20,40:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.941,0.647,1,6.046,329.169 +16,soup_denovo174_s20,77:G>Y,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTYACT,conservative,13.213,0.661,1,2.0,330.0 +13,soup_denovo102_s20,38:T>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.303,0.665,1,6.046,329.169 +9,soup_denovo159_s20,14:E>W;33:V>W,WPEPEGKTGRSAVWDATVPEVKSESGTTTTSGWWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,12.67,0.633,1,10.0,330.0 +13,soup_denovo102_s20,39:Q>G;41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.851,0.643,1,6.046,329.169 +3,soup_denovo164_s20,38:D>P,PVAGKGEARGTDETPVERSAASKAKETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,12.036,0.602,1,2.0,260.0 +10,soup_denovo159_s20,33:V>W,WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGWWWEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,12.851,0.643,1,10.0,309.383 +14,soup_denovo102_s20,40:G>Q;41:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.213,0.661,1,2.0,330.0 +18,soup_denovo100_s20,40:V>T,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRTRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,13.937,0.697,1,2.0,329.099 +17,soup_denovo174_s20,32:R>Q;33:R>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,13.394,0.67,1,5.632,322.992 +17,soup_denovo174_s20,32:R>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,12.67,0.633,1,5.632,322.992 +17,soup_denovo174_s20,71:E>C,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRCCGPSTGACT,conservative,13.937,0.697,1,5.632,322.992 +15,soup_denovo102_s20,40:Q>G;41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.213,0.661,1,7.652,330.0 +21,soup_denovo113_s20,34:G>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,13.122,0.656,1,2.0,260.0 +14,soup_denovo140_s20,42:G>R;62:P>R,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,aggressive,11.946,0.597,1,4.0,330.0 +17,soup_denovo174_s20,32:R>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,13.756,0.688,1,5.632,322.992 +15,soup_denovo102_s20,40:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,conservative,12.941,0.647,1,7.652,330.0 +15,soup_denovo102_s20,39:Q>G;40:Q>G;41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.941,0.647,1,7.652,330.0 +15,soup_denovo102_s20,40:Q>G;41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.941,0.647,1,7.652,330.0 +15,soup_denovo102_s20,40:Q>G;41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.217,0.611,1,7.652,330.0 +15,soup_denovo102_s20,40:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.122,0.656,1,7.652,330.0 +15,soup_denovo102_s20,41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.76,0.638,1,7.652,330.0 +23,soup_denovo113_s20,33:A>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDQQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,13.394,0.67,1,2.0,260.0 +23,soup_denovo113_s20,33:A>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDQQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,12.76,0.638,1,2.0,260.0 +16,soup_denovo102_s20,39:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.489,0.624,1,4.431,330.0 +8,soup_denovo164_s20,5:K>P,PVAGPGEARGTDETPVERSAASKAKETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,11.946,0.597,1,7.731,260.0 +16,soup_denovo102_s20,39:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,conservative,12.036,0.602,1,4.431,330.0 +20,soup_denovo174_s20,34:K>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQRRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,12.67,0.633,1,2.0,330.0 +16,soup_denovo102_s20,40:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.398,0.62,1,4.431,330.0 +20,soup_denovo174_s20,38:P>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQKRRSQDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,13.213,0.661,1,2.0,330.0 +24,soup_denovo113_s20,33:Q>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,12.76,0.638,1,2.0,260.0 +24,soup_denovo113_s20,33:Q>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,12.851,0.643,1,2.0,260.0 +24,soup_denovo113_s20,34:Q>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDQAQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,12.308,0.615,1,2.0,260.0 +17,soup_denovo102_s20,41:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.76,0.638,1,7.559,330.0 +24,soup_denovo113_s20,33:Q>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,13.394,0.67,1,2.0,260.0 +17,soup_denovo102_s20,39:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.127,0.606,1,7.559,330.0 +0,soup_denovo161_s20,67:S>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTDETTTPTADSKAS,aggressive,14.389,0.719,1,3.905,305.344 +21,soup_denovo174_s20,34:R>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQQRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,12.579,0.629,1,2.0,330.0 +17,soup_denovo102_s20,39:G>Q;40:G>Q;41:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.394,0.67,1,7.559,330.0 +21,soup_denovo174_s20,9:G>R,GATDEDGARKTADKEAPRPRTAKVTPSDAPRQQRRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,13.394,0.67,1,2.0,330.0 +17,soup_denovo102_s20,41:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.67,0.633,1,7.559,330.0 +21,soup_denovo140_s20,20:A>R,GTERRAGGSDTDTRSSDTTRAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,11.222,0.561,1,2.0,330.0 +11,soup_denovo164_s20,33:G>P,PVAGPGEARGTDETPVERSAASKAKETGSVGKPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,11.674,0.584,1,2.0,261.212 +0,soup_denovo117_s20,76:E>Y,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,11.131,0.557,1,2.0,299.1 +18,soup_denovo102_s20,39:G>Q;40:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.303,0.665,1,10.0,330.0 +1,soup_denovo161_s20,68:D>T;69:E>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS,aggressive,13.756,0.688,1,8.201,294.985 +0,soup_denovo117_s20,39:E>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVEKPGA,conservative,12.036,0.602,1,2.0,299.1 +18,soup_denovo102_s20,59:D>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGQGQEPDTGGRTTTGPEGRGKQQQKDEGGGGAGASKKTRVK,aggressive,13.394,0.67,1,10.0,330.0 +25,soup_denovo140_s20,3:E>Y,GTYRRAGGSDTDTRSSDTTRAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,11.765,0.588,1,2.0,330.0 +29,soup_denovo113_s20,33:A>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDQQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,13.303,0.665,1,2.0,260.0 +16,soup_denovo164_s20,32:K>S,PVAGPGEARGTDETPVERSAASKAKETGSVGSPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,12.76,0.638,1,2.44,264.822 +1,soup_denovo117_s20,39:E>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,12.036,0.602,1,5.641,289.885 +19,soup_denovo102_s20,38:T>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.941,0.647,1,5.464,330.0 +1,soup_denovo186_s20,38:A>R,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,13.032,0.652,1,8.826,260.0 +19,soup_denovo102_s20,38:T>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.032,0.652,1,5.464,330.0 +2,soup_denovo161_s20,18:V>T,GEAEVRVGTPPEKSKRSTDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS,aggressive,13.213,0.661,1,6.0,301.923 +19,soup_denovo102_s20,42:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.308,0.615,1,5.464,330.0 +17,soup_denovo164_s20,32:S>P,PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,11.312,0.566,1,2.0,270.765 +0,soup_denovo144_s20,58:A>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPADGTVEDSPRVTKET,conservative,12.127,0.606,1,2.0,309.101 +20,soup_denovo102_s20,42:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.579,0.629,1,8.0,330.0 +0,soup_denovo144_s20,66:A>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSARPPDKRPQDGTVEDSPRVTKET,conservative,13.575,0.679,1,2.0,309.101 +4,soup_denovo161_s20,29:P>T,GEAEVRVGTPPEKSKRSTDGDDTEETKRTATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS,aggressive,12.941,0.647,1,6.0,297.372 +20,soup_denovo102_s20,40:Q>G;41:Q>G;47:T>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGGGQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.851,0.643,1,8.0,330.0 +0,soup_denovo144_s20,66:A>Y,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSARPPDKRPYDGTVEDSPRVTKET,conservative,13.484,0.674,1,2.0,309.101 +20,soup_denovo102_s20,40:Q>G;47:T>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQGQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.484,0.674,1,8.0,330.0 +21,soup_denovo102_s20,40:Q>G;47:T>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.127,0.606,1,2.0,330.0 +21,soup_denovo102_s20,40:Q>G;41:Q>G;47:T>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGGQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.489,0.624,1,2.0,330.0 +0,soup_denovo142_s20,61:D>G,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,12.941,0.647,1,2.358,292.092 +5,soup_denovo45_s20,33:R>G,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSAGTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,12.76,0.638,1,3.147,260.0 +6,soup_denovo161_s20,30:A>T,GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS,aggressive,12.67,0.633,1,3.562,292.964 +21,soup_denovo164_s20,50:P>F,PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTFPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,11.403,0.57,1,2.0,262.942 +0,soup_denovo134_s20,30:T>A,ATDTARPGTDEREKTTSEEVRVEGDSEADAPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,12.036,0.602,1,10.0,295.923 +6,soup_denovo161_s20,65:S>T;66:R>T,GEAEVRVGTPPEKSKRSTDGDDTEETKRTATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATTTTTTTTTPTADSKAS,aggressive,14.389,0.719,1,3.562,292.964 +22,soup_denovo102_s20,40:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.76,0.638,1,2.0,330.0 +0,soup_denovo134_s20,62:G>T,ATDTARPGTDEREKTTSEEVRVEGDSEADTPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRTGVGTVGRAREDAPEDSTG,aggressive,12.217,0.611,1,10.0,295.923 +7,soup_denovo161_s20,66:R>T;70:T>R,GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTRTTPTADSKAS,aggressive,13.575,0.679,1,6.393,310.082 +22,soup_denovo102_s20,40:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.122,0.656,1,2.0,330.0 +7,soup_denovo161_s20,28:R>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS,aggressive,12.308,0.615,1,6.393,310.082 +6,soup_denovo45_s20,33:G>S,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,13.032,0.652,1,10.0,270.192 +0,soup_denovo20_s20,65:S>P;67:A>P,GKDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGGPTTPPPDASPGASSRTGGD,aggressive,13.032,0.652,1,9.695,292.874 +6,soup_denovo186_s20,1:V>R;2:S>R;52:D>R,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKRADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,13.575,0.679,1,4.821,260.0 +23,soup_denovo102_s20,40:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.941,0.647,1,2.0,330.0 +23,soup_denovo102_s20,40:Q>G;56:E>Q;57:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQQQEPDGGGRTTTGPQQRDKQQQKDEGGGGAGASKKTRVK,aggressive,13.394,0.67,1,2.0,330.0 +23,soup_denovo102_s20,39:Q>G;40:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQGGQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,12.398,0.62,1,2.0,330.0 +1,soup_denovo20_s20,1:G>M;2:K>I;61:G>M,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPPPDASPGASSRTGGD,aggressive,13.575,0.679,1,10.0,295.962 +27,soup_denovo164_s20,66:K>S,PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTFPEPAETRPKETAPTTSDPVEGKEDTEEKTA,conservative,12.941,0.647,1,2.0,260.0 +7,soup_denovo45_s20,73:E>C,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDS,conservative,12.941,0.647,1,8.0,288.327 +24,soup_denovo102_s20,41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGGQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,11.765,0.588,1,2.0,330.0 +9,soup_denovo161_s20,28:R>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTRTTPTADSKAS,aggressive,12.489,0.624,1,3.215,304.034 +7,soup_denovo134_s20,22:V>A;29:D>A,ATDTARPGTDEREKTTSEEVRAEGDSEAAAPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,12.489,0.624,1,4.0,304.081 +2,soup_denovo20_s20,66:P>Q,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTGGD,aggressive,13.575,0.679,1,7.185,280.385 +7,soup_denovo134_s20,57:G>T;58:V>T,ATDTARPGTDEREKTTSEEVRVEGDSEADAPKTKTPPAKTDRAVDDTTVTVAAAPPTTVRRGGVGTVGRAREDAPEDSTG,aggressive,13.484,0.674,1,4.0,304.081 +0,soup_denovo197_s20,33:G>K;35:A>K,ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,12.851,0.643,1,9.04,280.478 +10,soup_denovo161_s20,73:P>R,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTRTTRTADSKAS,aggressive,14.389,0.719,1,7.86,284.386 +0,soup_denovo197_s20,19:P>K;63:T>K;64:T>K,ASPADPTRETEADRVEAPKGESKVADGDRGTAGSASVSKGKKGTTTEAPEDRSDADTDAGGVKKEGAPVGDEKVVAPDEA,aggressive,13.122,0.656,1,9.04,280.478 +3,soup_denovo20_s20,78:G>C;79:G>I;80:D>N,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,aggressive,13.213,0.661,1,4.0,283.291 +8,soup_denovo134_s20,31:P>A,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,13.213,0.661,1,6.0,265.723 +3,soup_denovo20_s20,34:T>I;35:R>I;36:D>I,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVIIIVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTGGD,aggressive,13.032,0.652,1,4.0,283.291 +0,soup_denovo197_s20,35:A>K,ASPADPTRETEADRVEAPPGESKVADGDRGTAGSKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,12.579,0.629,1,9.04,280.478 +3,soup_denovo20_s20,30:S>F;31:S>F;55:G>F,MIDSVTDSKRKSGAVPKAARSPDKPPRVPFFTVTRDVPVKGPEDSKARERTAVVFTSVTGMPTTPQPDASPGASSRTGGD,aggressive,14.118,0.706,1,4.0,283.291 +4,soup_denovo20_s20,35:R>I,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,conservative,12.67,0.633,1,9.225,278.459 +4,soup_denovo20_s20,66:Q>P,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPPPDASPGASSRTCIN,aggressive,13.846,0.692,1,9.225,278.459 +6,soup_denovo142_s20,32:V>E,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,12.036,0.602,1,4.0,309.04 +23,soup_denovo186_s20,43:V>G;70:S>G,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRGVGSRKSVKRADSGKPVPEPKEPDEARGAGEPSSEGEA,aggressive,13.575,0.679,1,10.0,260.0 +4,soup_denovo20_s20,27:R>P;30:S>I;31:S>I,MIDSVTDSKRKSGAVPKAARSPDKPPPVPIITVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,aggressive,13.213,0.661,1,9.225,278.459 +10,soup_denovo134_s20,33:T>N,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKNKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,conservative,13.122,0.656,1,2.0,302.375 +23,soup_denovo186_s20,19:V>R,RRGKSGGKDKRRARAAGKRSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKRADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,13.213,0.661,1,10.0,260.0 +5,soup_denovo20_s20,27:R>I;28:V>I,MIDSVTDSKRKSGAVPKAARSPDKPPIIPSSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,aggressive,13.032,0.652,1,8.0,260.067 +7,soup_denovo142_s20,3:D>F,TDFKAEKGTTEDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,12.217,0.611,1,5.412,270.732 +5,soup_denovo20_s20,79:I>N,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCNN,aggressive,12.489,0.624,1,8.0,260.067 +21,soup_denovo117_s20,39:E>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,12.489,0.624,1,2.0,330.0 +5,soup_denovo20_s20,17:K>P;32:T>I;33:V>C,MIDSVTDSKRKSGAVPPAARSPDKPPRVPSSICTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,aggressive,13.665,0.683,1,8.0,260.067 +23,soup_denovo45_s20,55:V>R,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSREDVASAAKTGKEGRTDVCDVGTKDS,conservative,12.579,0.629,1,2.0,260.0 +8,soup_denovo142_s20,11:E>G,TDFKAEKGTTGDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,11.312,0.566,1,4.0,288.899 +6,soup_denovo20_s20,33:V>C,MIDSVTDSKRKSGAVPKAARSPDKPPIIPSSTCTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,aggressive,13.394,0.67,1,4.0,305.748 +8,soup_denovo142_s20,62:R>G,TDFKAEKGTTEDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGGPRSAGDSVRDETTAPGVS,conservative,11.946,0.597,1,4.0,288.899 +6,soup_denovo20_s20,29:P>I,MIDSVTDSKRKSGAVPKAARSPDKPPIIISSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,aggressive,12.76,0.638,1,4.0,305.748 +6,soup_denovo20_s20,36:D>I,MIDSVTDSKRKSGAVPKAARSPDKPPIIPSSTVTIIVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,aggressive,13.756,0.688,1,4.0,305.748 +6,soup_denovo20_s20,31:S>I,MIDSVTDSKRKSGAVPKAARSPDKPPIIPSITVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,conservative,13.032,0.652,1,4.0,305.748 +10,soup_denovo197_s20,63:T>K;64:T>K,ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVKKEGAPVGDEKVVAPDEA,aggressive,12.217,0.611,1,2.0,287.124 +23,soup_denovo117_s20,32:K>S;52:V>S,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPSSKDEKTHTTSSSREESKDSSSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,12.308,0.615,1,2.0,330.0 +6,soup_denovo20_s20,59:T>Q;60:G>Q;61:M>R,MIDSVTDSKRKSGAVPKAARSPDKPPIIPSSTVTIDVPVKGPEDSKARERTAVVGTSVQQRPTTPQPDASPGASSRTCIN,aggressive,12.851,0.643,1,4.0,305.748 +10,soup_denovo197_s20,14:R>K;15:V>K,ASPADPTRETEADKKEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,13.303,0.665,1,2.0,287.124 +10,soup_denovo197_s20,63:T>K,ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVKTEGAPVGDEKVVAPDEA,aggressive,12.308,0.615,1,2.0,287.124 +8,soup_denovo128_s20,34:V>A;36:G>A,SRGDSTRVKRRDTPSKSEDRSPSAREGRSKRVSAVAEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,10.95,0.548,1,10.0,280.012 diff --git a/soup/full20/low/runs/posttrain/pathb_candidates_failures.csv b/soup/full20/low/runs/posttrain/pathb_candidates_failures.csv new file mode 100644 index 0000000000000000000000000000000000000000..64bd5211732c0f860c9b13c5353aa9d781f517da --- /dev/null +++ b/soup/full20/low/runs/posttrain/pathb_candidates_failures.csv @@ -0,0 +1,1121 @@ +ep,tag,mutations,mut_seq,strategy,reason +0,soup_denovo112_s20,51:P>I;53:K>I,EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAIRISATPATGTESDAGPADSPGPKSGRDAE,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=223K, U=1.144e8)" +0,soup_denovo153_s20,18:G>S;75:A>S,RVVGVRAPTADKASTSGSDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGASSTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=219K, U=1.042e8)" +0,soup_denovo112_s20,54:S>V;61:T>V,EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPRKVATPATGVESDAGPADSPGPKSGRDAE,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=232K, U=1.007e8)" +0,soup_denovo153_s20,22:G>S,RVVGVRAPTADKASTSGGDGVSKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=213K, U=1.176e8)" +3,soup_denovo169_s20,27:S>D;54:R>D,PSDDDTKARADSTESTERSEDGKGDRDEPADVEVTSRVDTDKSTARDTTAAKTDVKAKEDVTKTTTAKTAVVAGADVPDD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=216K, U=1.089e8)" +0,soup_denovo112_s20,76:G>I;77:R>N,EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPRKSATPATGTESDAGPADSPGPKSINDAE,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=243K, U=1.007e8)" +0,soup_denovo153_s20,21:V>S,RVVGVRAPTADKASTSGGDGSGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=226K, U=1.048e8)" +3,soup_denovo169_s20,27:S>D,PSDDDTKARADSTESTERSEDGKGDRDEPADVEVTSRVDTDKSTARDTTAAKTRVKAKEDVTKTTTAKTAVVAGADVPDD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=193K, U=1.019e8)" +3,soup_denovo169_s20,48:T>D;49:T>D,PSDDDTKARADSTESTERSEDGKGDRSEPADVEVTSRVDTDKSTARDDDAAKTRVKAKEDVTKTTTAKTAVVAGADVPDD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=181K, U=1.058e8)" +0,soup_denovo153_s20,54:T>S;56:G>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVSSSGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=228K, U=1.129e8)" +0,soup_denovo112_s20,63:S>K;64:D>K;76:G>K,EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPRKSATPATGTEKKAGPADSPGPKSKRDAE,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 273/400 (T=297K, U=1.022e8)" +0,soup_denovo125_s20,33:G>M,RETDDDGEKARRAVGDSSAPSEPEADTSSVTGMKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSVVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=207K, U=1.040e8)" +0,soup_denovo153_s20,20:G>S;21:V>S,RVVGVRAPTADKASTSGGDSSGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=204K, U=1.045e8)" +3,soup_denovo169_s20,29:P>L;54:R>D,PSDDDTKARADSTESTERSEDGKGDRSELADVEVTSRVDTDKSTARDTTAAKTDVKAKEDVTKTTTAKTAVVAGADVPDD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=232K, U=1.147e8)" +0,soup_denovo112_s20,77:R>I,EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPRKSATPATGTESDAGPADSPGPKSGIDAE,conservative,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=256K, U=1.210e8)" +0,soup_denovo125_s20,32:G>M,RETDDDGEKARRAVGDSSAPSEPEADTSSVTMGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSVVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=219K, U=1.035e8)" +0,soup_denovo153_s20,52:E>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKSVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=216K, U=1.055e8)" +3,soup_denovo169_s20,28:E>D;29:P>D;49:T>D,PSDDDTKARADSTESTERSEDGKGDRSDDADVEVTSRVDTDKSTARDTDAAKTRVKAKEDVTKTTTAKTAVVAGADVPDD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=204K, U=1.022e8)" +0,soup_denovo112_s20,51:P>I,EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAIRKSATPATGTESDAGPADSPGPKSGRDAE,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=273K, U=1.102e8)" +0,soup_denovo153_s20,6:R>D,RVVGVDAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=208K, U=1.194e8)" +0,soup_denovo125_s20,15:G>M,RETDDDGEKARRAVMDSSAPSEPEADTSSVTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSVVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 303/400 (T=301K, U=1.112e8)" +3,soup_denovo169_s20,30:A>D,PSDDDTKARADSTESTERSEDGKGDRSEPDDVEVTSRVDTDKSTARDTTAAKTRVKAKEDVTKTTTAKTAVVAGADVPDD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 304/400 (T=269K, U=1.060e8)" +0,soup_denovo153_s20,6:R>E,RVVGVEAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=195K, U=1.086e8)" +0,soup_denovo125_s20,15:G>M,RETDDDGEKARRAVMDSSAPSEPEADTSSVTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSVVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=244K, U=1.148e8)" +3,soup_denovo169_s20,11:D>F;12:S>F;17:E>F,PSDDDTKARAFFTESTFRSEDGKGDRSEPADVEVTSRVDTDKSTARDTTAAKTRVKAKEDVTKTTTAKTAVVAGADVPDD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=206K, U=1.116e8)" +0,soup_denovo125_s20,32:G>M,RETDDDGEKARRAVGDSSAPSEPEADTSSVTMGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSVVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=241K, U=1.005e8)" +0,soup_denovo125_s20,31:T>M;33:G>M,RETDDDGEKARRAVGDSSAPSEPEADTSSVMGMKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSVVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 301/400 (T=301K, U=1.139e8)" +0,soup_denovo102_s20,77:T>Q;79:V>Q,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKQRQK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=212K, U=1.094e8)" +1,soup_denovo112_s20,52:R>I;53:K>V,EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPIVVATPATGTESDAGPADSPGPKSGRDAE,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=239K, U=1.006e8)" +0,soup_denovo121_s20,4:K>Q;72:P>F,KGKQPREPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVRTKERDVDKTVAFETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=240K, U=1.104e8)" +1,soup_denovo153_s20,19:D>S,RVVGVRAPTADKASTSGGSGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=197K, U=1.161e8)" +1,soup_denovo112_s20,52:R>I,EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPIKVATPATGTESDAGPADSPGPKSGRDAE,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=227K, U=1.156e8)" +0,soup_denovo125_s20,45:V>L,RETDDDGEKARRAVGDSSAPSEPEADTSSVTGGKSASETSVDKELDREVTSSSRVPTSTDDGDDSPKEDAVSAVSVVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=211K, U=1.045e8)" +0,soup_denovo102_s20,55:P>Q,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTGQEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=214K, U=1.114e8)" +0,soup_denovo121_s20,2:G>F,KFKKPREPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVRTKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=213K, U=1.008e8)" +0,soup_denovo0_s20,47:K>E;79:S>E,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGAVRVRVPSKSKKTPREVSAAPGTRAPDRKSSTSTATSTSDGSKGSEGET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=191K, U=1.007e8)" +1,soup_denovo153_s20,22:G>S,RVVGVRAPTADKASTSGGDGVSKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=197K, U=1.109e8)" +1,soup_denovo112_s20,61:T>V;62:E>V,EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPRKVATPATGVVSDAGPADSPGPKSGRDAE,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=226K, U=1.049e8)" +0,soup_denovo121_s20,64:R>H,KGKKPREPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVRTKEHDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=259K, U=1.017e8)" +0,soup_denovo0_s20,73:S>K,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGAVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGKKGSEGST,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=213K, U=1.064e8)" +1,soup_denovo153_s20,76:S>I;77:T>I,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAAIIEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=201K, U=1.116e8)" +1,soup_denovo112_s20,76:G>N,EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPRKVATPATGTESDAGPADSPGPKSNRDAE,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=281K, U=1.063e8)" +0,soup_denovo0_s20,46:R>E;47:K>E,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGAVRVRVPSKSKKTPEEVSAAPGTRAPDRKSSTSTATSTSDGSKGSEGST,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=210K, U=1.140e8)" +1,soup_denovo153_s20,78:E>F;79:V>F;80:V>F,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTFFF,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=199K, U=1.046e8)" +1,soup_denovo112_s20,18:V>G,EDPDPETPVSETRTSDDGSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPRKVATPATGTESDAGPADSPGPKSGRDAE,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=246K, U=1.016e8)" +0,soup_denovo0_s20,31:G>K;32:A>K,GREGEDEEDEEKPTGDKVSRPRASPDSKTDKKVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGSKGSEGST,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=236K, U=1.064e8)" +1,soup_denovo125_s20,7:G>M,RETDDDMEKARRAVGDSSAPSEPEADTSMVTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=240K, U=1.226e8)" +0,soup_denovo121_s20,45:E>F;46:K>F;47:T>F,KGKKPREPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSFFFRVSVTSVPVTSVRTKERDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=245K, U=1.105e8)" +1,soup_denovo153_s20,61:D>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRSVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=224K, U=1.059e8)" +0,soup_denovo102_s20,55:P>Q;56:E>Q;64:K>Q,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTGQQGRDKVVGQDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=227K, U=1.217e8)" +1,soup_denovo112_s20,4:D>G,EDPGPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPRKVATPATGTESDAGPADSPGPKSGRDAE,conservative,"mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=276K, U=1.012e8)" +0,soup_denovo0_s20,65:T>E,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGAVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSEATSTSDGSKGSEGST,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=183K, U=1.057e8)" +1,soup_denovo125_s20,65:S>M,RETDDDGEKARRAVGDSSAPSEPEADTSMVTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDMPKEDAVSAVSQVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=212K, U=1.053e8)" +1,soup_denovo153_s20,19:D>S;20:G>S,RVVGVRAPTADKASTSGGSSVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=221K, U=1.125e8)" +0,soup_denovo121_s20,39:R>F,KGKKPREPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPFVTADSEKTRVSVTSVPVTSVRTKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=228K, U=1.180e8)" +0,soup_denovo0_s20,75:G>K,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGAVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGSKKSEGST,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=182K, U=1.297e8)" +0,soup_denovo102_s20,41:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRGVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=257K, U=1.000e8)" +0,soup_denovo121_s20,7:E>F,KGKKPRFPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVRTKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=201K, U=1.038e8)" +0,soup_denovo121_s20,13:D>N,KGKKPREPTEGPNRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVRTKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=211K, U=1.256e8)" +2,soup_denovo125_s20,28:S>M,RETDDDGEKARRAVGDSSAPSEPEADTMMVTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=211K, U=1.005e8)" +2,soup_denovo153_s20,54:T>Y,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVYSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=246K, U=1.088e8)" +2,soup_denovo125_s20,31:T>M,RETDDDGEKARRAVGDSSAPSEPEADTSMVMGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=210K, U=1.032e8)" +2,soup_denovo153_s20,27:D>H;79:V>H;80:V>H,RVVGVRAPTADKASTSGGDGVGKDPSHSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEHH,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=190K, U=1.038e8)" +1,soup_denovo121_s20,4:K>N;71:A>F;72:P>F,KGKNKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVFFETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=265K, U=1.046e8)" +2,soup_denovo153_s20,76:S>Q,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAAQTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 286/400 (T=276K, U=1.053e8)" +1,soup_denovo102_s20,79:V>Q,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRQK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=210K, U=1.043e8)" +2,soup_denovo153_s20,55:S>P;56:G>P,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTPPGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=212K, U=1.071e8)" +0,soup_denovo130_s20,57:P>N;58:R>N,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVNNVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=212K, U=1.178e8)" +2,soup_denovo153_s20,4:G>P,RVVPVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=215K, U=1.056e8)" +0,soup_denovo130_s20,60:S>K,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVKKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=205K, U=1.090e8)" +0,soup_denovo168_s20,63:D>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRTASKTDAKTKVGTEPGGDKCKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=210K, U=1.020e8)" +1,soup_denovo102_s20,2:A>G,TGKTRVVKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=247K, U=1.098e8)" +0,soup_denovo168_s20,47:K>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRTASCTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=190K, U=1.028e8)" +1,soup_denovo121_s20,24:V>K,KGKKKKEPTEGPDRPAGPDSEPKKTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=223K, U=1.091e8)" +3,soup_denovo153_s20,22:G>H,RVVGVRAPTADKASTSGGDGVHKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=191K, U=1.127e8)" +0,soup_denovo130_s20,1:V>R;2:A>R,RRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=217K, U=1.116e8)" +1,soup_denovo121_s20,51:V>F;52:T>F,KGKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSFFSVPVTSVHTKERDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=247K, U=1.099e8)" +3,soup_denovo153_s20,51:K>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVASEVTSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=243K, U=1.143e8)" +0,soup_denovo168_s20,59:G>Y,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRTASKTDAKTKVGTEPYGDKDKEERAEDAEGVPDERGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=242K, U=1.018e8)" +0,soup_denovo130_s20,62:P>L;63:A>N;64:S>N,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKLNNVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=245K, U=1.035e8)" +1,soup_denovo121_s20,19:D>N,KGKKKKEPTEGPDRPAGPNSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=242K, U=1.109e8)" +1,soup_denovo102_s20,43:K>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRRSVGEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=244K, U=1.077e8)" +3,soup_denovo153_s20,70:T>P,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPPKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=212K, U=1.054e8)" +0,soup_denovo168_s20,61:D>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRTASKTDAKTKVGTEPGGCKDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=223K, U=1.237e8)" +0,soup_denovo130_s20,57:P>N,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVNRVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=212K, U=1.016e8)" +3,soup_denovo153_s20,52:E>S;53:V>S;54:T>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKSSSSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=214K, U=1.022e8)" +0,soup_denovo168_s20,58:P>Y;59:G>Y;60:G>Y,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRTASKTDAKTKVGTEYYYDKDKEERAEDAEGVPDERGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=206K, U=1.112e8)" +7,soup_denovo0_s20,79:S>E;80:T>E,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGAVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGSKGSEGEE,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.136e8)" +3,soup_denovo153_s20,51:K>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVASEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=221K, U=1.085e8)" +0,soup_denovo168_s20,18:V>R;19:V>R;20:K>R,KDEGVGPSTDDETSSGKRRRDASPREVVVDTRTTVRVEEGADRTASKTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=223K, U=1.041e8)" +7,soup_denovo0_s20,72:G>K,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGAVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDKSKGSEGST,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.004e8)" +3,soup_denovo153_s20,57:G>Y;58:E>Y;59:R>Y,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGYYYRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=230K, U=1.258e8)" +7,soup_denovo0_s20,47:K>E,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGAVRVRVPSKSKKTPREVSAAPGTRAPDRKSSTSTATSTSDGSKGSEGST,conservative,"mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=201K, U=1.024e8)" +0,soup_denovo168_s20,61:D>C;62:K>R;63:D>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRTASKTDAKTKVGTEPGGCRCKEERAEDAEGVPDERGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=242K, U=1.051e8)" +2,soup_denovo121_s20,64:R>H,KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVHTKEHDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=225K, U=1.097e8)" +2,soup_denovo121_s20,4:K>Q;5:K>Q;61:T>F,KFKQQKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVHFKERDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=211K, U=1.123e8)" +7,soup_denovo0_s20,31:G>K;32:A>G;33:V>K,GREGEDEEDEEKPTGDKVSRPRASPDSKTDKGKRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGSKGSEGST,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=297K, U=1.064e8)" +0,soup_denovo174_s20,79:G>C,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=229K, U=1.124e8)" +2,soup_denovo121_s20,66:V>H,KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVHTKERDHDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=189K, U=1.062e8)" +0,soup_denovo100_s20,65:S>I,PVGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSIADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=238K, U=1.071e8)" +7,soup_denovo0_s20,72:G>K,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGAVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDKSKGSEGST,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 269/400 (T=307K, U=1.117e8)" +4,soup_denovo153_s20,5:V>E,RVVGERAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.038e8)" +0,soup_denovo174_s20,32:D>Q;71:E>Q,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRQPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRQRGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 291/400 (T=300K, U=1.071e8)" +2,soup_denovo121_s20,65:D>H;66:V>H;67:D>H,KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVHTKERHHHKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=243K, U=1.117e8)" +0,soup_denovo100_s20,21:G>T,PVGKGGPDVTGDDGGPDEDVTAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=223K, U=1.116e8)" +4,soup_denovo153_s20,58:E>Y,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGYRRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=187K, U=1.149e8)" +7,soup_denovo0_s20,73:S>K,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGAVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGKKGSEGST,conservative,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=267K, U=1.027e8)" +1,soup_denovo130_s20,36:G>L;37:V>L,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDLLRGDPEETSREARDGRRPTNNRVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=231K, U=1.033e8)" +2,soup_denovo121_s20,37:R>F,KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRAFPRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=238K, U=1.057e8)" +0,soup_denovo100_s20,66:A>I,PVGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSIDVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=252K, U=1.012e8)" +4,soup_denovo153_s20,53:V>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKESTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.065e8)" +7,soup_denovo0_s20,32:A>K,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGKVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGSKGSEGST,conservative,"mutant equilibrate failed: system crashed during equilibration at step 277/400 (T=313K, U=1.036e8)" +0,soup_denovo100_s20,19:D>T,PVGKGGPDVTGDDGGPDETVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=221K, U=1.005e8)" +2,soup_denovo102_s20,41:S>Q,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRRQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=221K, U=1.015e8)" +1,soup_denovo130_s20,57:N>G,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNGRVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=221K, U=1.061e8)" +0,soup_denovo100_s20,26:P>Q,PVGKGGPDVTGDDGGPDEDVGAKKTQTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=248K, U=1.068e8)" +0,soup_denovo174_s20,67:E>V,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVVVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=214K, U=1.052e8)" +1,soup_denovo130_s20,57:N>R;58:R>N,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNRNVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=213K, U=1.020e8)" +0,soup_denovo100_s20,38:P>K,PVGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAKRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=276K, U=1.051e8)" +5,soup_denovo153_s20,19:D>G,RVVGVRAPTADKASTSGGGGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=210K, U=1.017e8)" +1,soup_denovo130_s20,54:P>G;55:T>G,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRGGNNRVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=209K, U=1.203e8)" +1,soup_denovo168_s20,43:R>K,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADKKASKTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=249K, U=1.045e8)" +2,soup_denovo102_s20,6:V>S;7:V>S,TAKTRSSKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRRSQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=230K, U=1.025e8)" +3,soup_denovo121_s20,77:T>A,KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVATPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=241K, U=1.092e8)" +0,soup_denovo100_s20,3:G>T;20:V>T,PVTKGGPDVTGDDGGPDEDTGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 266/400 (T=289K, U=1.032e8)" +5,soup_denovo153_s20,80:V>H,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVH,conservative,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=183K, U=1.011e8)" +1,soup_denovo130_s20,37:V>L;72:V>L;73:D>L,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGLRGDPEETSREARDGRRPTNNRVSKPASVAKGEEELLKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=235K, U=1.034e8)" +1,soup_denovo168_s20,58:P>Y,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEYGGDKDKEERAEDAEGVPDERGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=211K, U=1.009e8)" +5,soup_denovo153_s20,60:R>S;61:D>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERSSVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=209K, U=1.026e8)" +1,soup_denovo168_s20,47:K>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASCTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=220K, U=1.096e8)" +5,soup_denovo153_s20,75:A>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGASSTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=185K, U=1.039e8)" +11,soup_denovo125_s20,32:G>M,RETDDDGEKARRAVGDSSAPSEPEADTSMVTMGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=209K, U=1.059e8)" +1,soup_denovo168_s20,34:T>D,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTDVRVEEGADRKASKTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=268K, U=1.109e8)" +1,soup_denovo168_s20,54:V>R,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKRGTEPGGDKDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=201K, U=1.029e8)" +8,soup_denovo0_s20,47:K>E;79:S>E;80:T>E,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGKVRVRVPSKSKKTPREVSAAPGTRAPDRKSSTSTATSTSDGSKGSEGEE,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=220K, U=1.058e8)" +1,soup_denovo174_s20,80:T>C,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACC,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=217K, U=1.091e8)" +1,soup_denovo168_s20,24:P>C,KDEGVGPSTDDETSSGKVVKDASCREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=197K, U=1.045e8)" +1,soup_denovo174_s20,40:P>G,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDGAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=221K, U=1.019e8)" +3,soup_denovo102_s20,56:E>Q;57:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTRRQQQEPDTGGRTTTGPQQRDKVVGKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=255K, U=1.065e8)" +6,soup_denovo153_s20,51:K>Y;56:G>S;57:G>Y,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAYEVTSSYERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=217K, U=1.081e8)" +4,soup_denovo121_s20,38:K>A;39:R>K,KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARAKVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=275K, U=1.049e8)" +1,soup_denovo100_s20,18:E>T,PTGKGGPDVTGDDGGPDTDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=209K, U=1.059e8)" +2,soup_denovo130_s20,55:T>N,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPNNNRVKKKASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=207K, U=1.005e8)" +1,soup_denovo168_s20,46:S>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKACKTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=203K, U=1.010e8)" +8,soup_denovo0_s20,66:A>R,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGKVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTRTSTSDGSKGSEGST,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=192K, U=1.005e8)" +3,soup_denovo102_s20,25:V>Q,TAKTRVVKKGKSKRVTKKGVVPQAQAETKPVTGRKARTRRQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=236K, U=1.156e8)" +6,soup_denovo153_s20,29:T>Q,RVVGVRAPTADKASTSGGDGVGKDPSDSQRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=191K, U=1.032e8)" +1,soup_denovo100_s20,65:S>I,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSIADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=234K, U=1.012e8)" +2,soup_denovo130_s20,55:T>N,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPNNNRVKKKASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=201K, U=1.181e8)" +8,soup_denovo0_s20,63:T>Q;65:T>Q,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGKVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSQSQATSTSDGSKGSEGST,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=221K, U=1.070e8)" +3,soup_denovo102_s20,22:P>Q,TAKTRVVKKGKSKRVTKKGVVQQAVAETKPVTGRKARTRRQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=233K, U=1.015e8)" +1,soup_denovo100_s20,21:G>T,PTGKGGPDVTGDDGGPDEDVTAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=288K, U=1.092e8)" +4,soup_denovo121_s20,6:K>H,KFKKKHEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=235K, U=1.003e8)" +2,soup_denovo130_s20,36:G>L,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDLVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=261K, U=1.197e8)" +1,soup_denovo100_s20,66:A>I,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSIDVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=216K, U=1.181e8)" +4,soup_denovo121_s20,78:T>A,KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTAPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=223K, U=1.087e8)" +2,soup_denovo130_s20,72:V>L;73:D>L;74:K>L,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEELLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=230K, U=1.159e8)" +3,soup_denovo168_s20,59:G>Y,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEPYGDKDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=215K, U=1.056e8)" +7,soup_denovo153_s20,55:S>P,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTPGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=198K, U=1.156e8)" +2,soup_denovo130_s20,71:E>K;72:V>K,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEKKDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=208K, U=1.068e8)" +4,soup_denovo121_s20,75:A>Q,KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETQVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.163e8)" +1,soup_denovo174_s20,32:D>Q,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRQPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 319/400 (T=308K, U=1.006e8)" +1,soup_denovo100_s20,69:D>M,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVMTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 351/400 (T=320K, U=1.009e8)" +7,soup_denovo153_s20,56:G>P,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSPGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=199K, U=1.011e8)" +3,soup_denovo168_s20,63:D>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEPGGDKCKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=271K, U=1.202e8)" +2,soup_denovo130_s20,61:K>N,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKNKASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=214K, U=1.023e8)" +1,soup_denovo174_s20,61:R>K,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPKGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=230K, U=1.181e8)" +1,soup_denovo100_s20,22:A>T,PTGKGGPDVTGDDGGPDEDVGTKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 304/400 (T=320K, U=1.012e8)" +3,soup_denovo168_s20,58:P>Y,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEYGGDKDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=226K, U=1.126e8)" +1,soup_denovo100_s20,17:D>M;69:D>T;70:T>M,PTGKGGPDVTGDDGGPMEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVTMRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=238K, U=1.167e8)" +3,soup_denovo168_s20,47:K>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASCTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=222K, U=1.106e8)" +12,soup_denovo125_s20,7:G>M,RETDDDMEKARRAVGDSSAPSEPEADTSMVTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=202K, U=1.015e8)" +9,soup_denovo0_s20,71:D>K,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGKVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSKGKKGSEGST,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=201K, U=1.090e8)" +1,soup_denovo100_s20,37:A>K,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKKPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=253K, U=1.089e8)" +3,soup_denovo168_s20,65:E>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEPGGDKDKCERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=224K, U=1.106e8)" +1,soup_denovo174_s20,19:P>G;40:P>G,GATDEDGAGKTADKEAPRGVTAKVTPSDAPRDPKRRSPDGAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=221K, U=1.130e8)" +8,soup_denovo153_s20,7:A>D;8:P>S,RVVGVRDSTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=175K, U=1.190e8)" +3,soup_denovo168_s20,58:P>Y,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEYGGDKDKEERAEDAEGVPDERGS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=243K, U=1.102e8)" +3,soup_denovo130_s20,36:G>R;37:V>R,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRRRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=236K, U=1.016e8)" +8,soup_denovo153_s20,19:D>P,RVVGVRAPTADKASTSGGPGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=181K, U=1.057e8)" +5,soup_denovo121_s20,2:Q>F,KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=258K, U=1.003e8)" +3,soup_denovo168_s20,21:D>R,KDEGVGPSTDDETSSGKVVKRASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=239K, U=1.051e8)" +8,soup_denovo153_s20,52:E>P;53:V>P,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKPPTSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=172K, U=1.067e8)" +3,soup_denovo168_s20,65:E>Y,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEPGGDKDKYERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=225K, U=1.082e8)" +8,soup_denovo153_s20,11:D>L,RVVGVRAPTALKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=192K, U=1.030e8)" +3,soup_denovo100_s20,18:E>T,PTGKGGPDVTGDDGGPDTDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=245K, U=1.084e8)" +4,soup_denovo102_s20,61:V>Q;62:V>Q;63:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=257K, U=1.039e8)" +5,soup_denovo121_s20,4:K>Q,KQKQKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=245K, U=1.005e8)" +3,soup_denovo100_s20,65:S>I,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSIADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 282/400 (T=314K, U=1.080e8)" +3,soup_denovo100_s20,20:V>T;21:G>M,PTGKGGPDVTGDDGGPDEDTMAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=221K, U=1.009e8)" +4,soup_denovo102_s20,22:P>Q,TAKTRVVKKGKSKRVTKKGVVQQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=242K, U=1.013e8)" +9,soup_denovo153_s20,8:P>D,RVVGVRADTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=195K, U=1.010e8)" +2,soup_denovo174_s20,1:G>R,RATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=222K, U=1.033e8)" +4,soup_denovo168_s20,74:V>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEPGGDKDKEERAEDAEGCPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 292/400 (T=325K, U=1.040e8)" +3,soup_denovo100_s20,66:A>I;67:D>I,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSIIVDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=249K, U=1.033e8)" +5,soup_denovo121_s20,4:K>Q,KQKQKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=212K, U=1.080e8)" +9,soup_denovo153_s20,55:S>L,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTLGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=201K, U=1.045e8)" +13,soup_denovo125_s20,66:P>L;67:K>Q,RETDDDGEKARRAVGDSSAPSEPEADTMMMTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSLQKDAVSAVSQVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.051e8)" +4,soup_denovo168_s20,62:K>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEPGGDCDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=215K, U=1.010e8)" +3,soup_denovo100_s20,5:G>Q,PTGKQGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=254K, U=1.030e8)" +9,soup_denovo153_s20,52:E>L;54:T>L,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKLVLSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=188K, U=1.027e8)" +13,soup_denovo125_s20,7:G>M;32:G>M;33:G>M,RETDDDMEKARRAVGDSSAPSEPEADTMMMTMMKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 238/400 (T=227K, U=1.081e8)" +4,soup_denovo102_s20,25:V>Q,TAKTRVVKKGKSKRVTKKGVVPQAQAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 267/400 (T=291K, U=1.079e8)" +4,soup_denovo130_s20,55:T>N,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPNNNRVKKNASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=237K, U=1.014e8)" +2,soup_denovo174_s20,66:V>C,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVCEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=237K, U=1.004e8)" +4,soup_denovo168_s20,62:K>C,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEPGGDCDKEERAEDAEGVPDERGS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=252K, U=1.084e8)" +3,soup_denovo100_s20,40:V>K;42:D>K,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRKRKEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 265/400 (T=301K, U=1.011e8)" +13,soup_denovo125_s20,68:K>L,RETDDDGEKARRAVGDSSAPSEPEADTMMMTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKLDAVSAVSQVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=190K, U=1.318e8)" +2,soup_denovo174_s20,33:P>R;34:K>R,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRRRRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=203K, U=1.116e8)" +3,soup_denovo100_s20,54:R>V,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGVTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=254K, U=1.054e8)" +13,soup_denovo125_s20,77:V>K,RETDDDGEKARRAVGDSSAPSEPEADTMMMTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQKDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=221K, U=1.007e8)" +10,soup_denovo153_s20,7:A>D;9:T>D,RVVGVRDPDADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=235K, U=1.180e8)" +6,soup_denovo121_s20,23:K>C;26:K>C;27:S>C,KQKKKKEPTEGPDRPAGPDSEPCVTCCSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHHKERDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.160e8)" +4,soup_denovo130_s20,63:A>K,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKNKSVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=257K, U=1.030e8)" +13,soup_denovo125_s20,26:D>Q;27:T>Q,RETDDDGEKARRAVGDSSAPSEPEAQQMMMTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=212K, U=1.062e8)" +10,soup_denovo153_s20,24:D>Q;75:A>Q;76:S>Q,RVVGVRAPTADKASTSGGDGVGKQPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAQQTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=239K, U=1.030e8)" +6,soup_denovo121_s20,10:E>R,KQKKKKEPTRGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHHKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.012e8)" +13,soup_denovo125_s20,66:P>Q,RETDDDGEKARRAVGDSSAPSEPEADTMMMTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSQKKDAVSAVSQVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=229K, U=1.001e8)" +4,soup_denovo100_s20,49:V>K,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGKVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=276K, U=1.013e8)" +4,soup_denovo130_s20,62:N>K,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=214K, U=1.080e8)" +10,soup_denovo153_s20,40:S>L,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTLEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=209K, U=1.055e8)" +4,soup_denovo100_s20,18:E>T,PTGKGGPDVTGDDGGPDTDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=215K, U=1.030e8)" +5,soup_denovo102_s20,60:K>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDQQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=246K, U=1.107e8)" +4,soup_denovo100_s20,21:G>Q,PTGKGGPDVTGDDGGPDEDVQAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 292/400 (T=308K, U=1.021e8)" +11,soup_denovo153_s20,69:P>V;70:T>S;71:K>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAVSSVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=199K, U=1.101e8)" +4,soup_denovo100_s20,65:S>I,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSIADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=272K, U=1.130e8)" +14,soup_denovo125_s20,68:K>Q,RETDDDGEKARRAVGDSSAPSEPEADTMMMMGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKQDAVSAVSQVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=208K, U=1.035e8)" +11,soup_denovo153_s20,8:P>D,RVVGVRADTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=192K, U=1.083e8)" +7,soup_denovo121_s20,60:H>S,KQKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHSHKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=234K, U=1.180e8)" +3,soup_denovo174_s20,41:A>G,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRPKRRSPDPGPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 238/400 (T=281K, U=1.036e8)" +14,soup_denovo125_s20,66:P>K,RETDDDGEKARRAVGDSSAPSEPEADTMMMMGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSKKKDAVSAVSQVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=201K, U=1.071e8)" +7,soup_denovo121_s20,23:K>C,KQKKKKEPTEGPDRPAGPDSEPCVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHHKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.090e8)" +5,soup_denovo102_s20,24:A>Q,TAKTRVVKKGKSKRVTKKGVVPQQVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=211K, U=1.048e8)" +3,soup_denovo174_s20,1:G>R,RATDEDGAGKTADKEAPRPRTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=254K, U=1.045e8)" +14,soup_denovo125_s20,33:G>M,RETDDDGEKARRAVGDSSAPSEPEADTMMMMGMKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.071e8)" +5,soup_denovo130_s20,74:K>L,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVDLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=220K, U=1.033e8)" +12,soup_denovo153_s20,70:T>P,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPPKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.049e8)" +4,soup_denovo100_s20,64:S>I,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATISADVDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 334/400 (T=313K, U=1.116e8)" +3,soup_denovo174_s20,71:E>C,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRCRGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=200K, U=1.009e8)" +7,soup_denovo121_s20,63:E>H,KQKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHHKHRDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=256K, U=1.017e8)" +5,soup_denovo130_s20,53:R>V;54:P>V;55:T>V,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRVVVNNRVKKKASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=202K, U=1.001e8)" +14,soup_denovo125_s20,6:D>L;7:G>L;8:E>L,RETDDLLLKARRAVGDSSAPSEPEADTMMMMGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=210K, U=1.073e8)" +4,soup_denovo100_s20,51:R>D,PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVDAGRTEPTDTVATSSADVDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 248/400 (T=277K, U=1.015e8)" +5,soup_denovo130_s20,58:R>N,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNNVKKKASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=219K, U=1.110e8)" +14,soup_denovo125_s20,51:S>L,RETDDDGEKARRAVGDSSAPSEPEADTMMMMGGKSASETSVDKEVDREVTLSSRVPTSTDDGDDSPKKDAVSAVSQVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=209K, U=1.080e8)" +5,soup_denovo130_s20,52:R>V,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGVRPTNNRVKKKASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=205K, U=1.080e8)" +12,soup_denovo153_s20,42:V>S;43:T>S;69:P>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSESSKDGSDVAKEVTSGGERRDVRRSGRASTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=218K, U=1.023e8)" +14,soup_denovo125_s20,50:T>L;51:S>L;52:S>L,RETDDDGEKARRAVGDSSAPSEPEADTMMMMGGKSASETSVDKEVDREVLLLSRVPTSTDDGDDSPKKDAVSAVSQVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=189K, U=1.063e8)" +4,soup_denovo174_s20,41:A>G,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRPKRRSPDPGPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 268/400 (T=285K, U=1.061e8)" +5,soup_denovo130_s20,58:R>K,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNKVKKKASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=233K, U=1.028e8)" +14,soup_denovo125_s20,66:P>K,RETDDDGEKARRAVGDSSAPSEPEADTMMMMGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSKKKDAVSAVSQVDVP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=181K, U=1.053e8)" +6,soup_denovo102_s20,6:V>S;7:V>S;8:K>S,TAKTRSSSKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=254K, U=1.001e8)" +5,soup_denovo130_s20,80:V>K,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVDKSRDKDK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=196K, U=1.031e8)" +6,soup_denovo102_s20,39:Q>G;41:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=236K, U=1.080e8)" +5,soup_denovo130_s20,71:E>K;73:D>L,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEKVLKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=271K, U=1.017e8)" +4,soup_denovo174_s20,41:A>W,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRPKRRSPDPWPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=235K, U=1.061e8)" +6,soup_denovo102_s20,24:A>Q;26:A>Q,TAKTRVVKKGKSKRVTKKGVVPQQVQETKPVTGRKARTQQGQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=200K, U=1.007e8)" +5,soup_denovo100_s20,49:V>N,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGNVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=232K, U=1.006e8)" +15,soup_denovo125_s20,5:D>K,RETDKDGEKARRAVGDSSAPSEPEADTMMMMGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=226K, U=1.038e8)" +5,soup_denovo100_s20,18:E>K,PTTKGGPDVTGDDGGPDKDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=265K, U=1.050e8)" +13,soup_denovo153_s20,42:V>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSESTKDGSDVAKEVTSGGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 294/400 (T=272K, U=1.046e8)" +6,soup_denovo102_s20,42:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=265K, U=1.102e8)" +13,soup_denovo153_s20,8:P>H;27:D>Q,RVVGVRAHTADKASTSGGDGVGKDPSQSTRAAESARPGTSEVTKDGSDVAKEVTSGGERVDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=214K, U=1.053e8)" +0,soup_denovo159_s20,5:E>V;7:K>V,APEPVGVTGRSAVEDATVPEEKSESGTTPSSGVREEEDDSRDERGSDTVPSKKGTAAPAGGKGVKDTKAPKGVSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 259/400 (T=283K, U=1.085e8)" +6,soup_denovo102_s20,43:Q>G;52:T>S,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGQGEPDTGGRTSTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=288K, U=1.167e8)" +0,soup_denovo159_s20,62:K>W,APEPEGKTGRSAVEDATVPEEKSESGTTPSSGVREEEDDSRDERGSDTVPSKKGTAAPAGGWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=204K, U=1.018e8)" +0,soup_denovo113_s20,32:D>A;34:G>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRAGAAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=230K, U=1.306e8)" +6,soup_denovo102_s20,52:T>S;66:E>N,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGQQEPDTGGRTSTGPEGRDKQQQKDNGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=228K, U=1.099e8)" +0,soup_denovo159_s20,7:K>V,APEPEGVTGRSAVEDATVPEEKSESGTTPSSGVREEEDDSRDERGSDTVPSKKGTAAPAGGKGVKDTKAPKGVSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=229K, U=1.094e8)" +14,soup_denovo153_s20,61:D>V,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERVVVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=208K, U=1.269e8)" +0,soup_denovo113_s20,6:K>S,PAVTSSKDAGKVAADRPVEPEVGGVSDTPRRDGGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=200K, U=1.014e8)" +7,soup_denovo130_s20,72:V>G,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEGDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=212K, U=1.011e8)" +5,soup_denovo174_s20,21:T>R,GATDEDGAGKTADKEAPRPRRAKVTPSDAPRQPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=222K, U=1.133e8)" +14,soup_denovo153_s20,57:G>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGSERVDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.120e8)" +0,soup_denovo113_s20,45:R>S,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDGGAVVEVRPRVASSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=199K, U=1.003e8)" +14,soup_denovo153_s20,7:A>Y,RVVGVRYPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.007e8)" +0,soup_denovo113_s20,34:G>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDGAAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=206K, U=1.116e8)" +0,soup_denovo159_s20,13:V>W;14:E>W;15:D>W,APEPEGKTGRSAWWWATVPEEKSESGTTPSSGVREEEDDSRDERGSDTVPSKKGTAAPAGGKGVKDTKAPKGVSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=231K, U=1.072e8)" +0,soup_denovo159_s20,6:G>V,APEPEVKTGRSAVEDATVPEEKSESGTTPSSGVREEEDDSRDERGSDTVPSKKGTAAPAGGKGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=217K, U=1.117e8)" +0,soup_denovo113_s20,34:G>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDGQAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=246K, U=1.058e8)" +7,soup_denovo102_s20,6:V>S;7:V>G;8:K>S,TAKTRSGSKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=268K, U=1.236e8)" +15,soup_denovo153_s20,56:G>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSSGERVDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=190K, U=1.057e8)" +14,soup_denovo121_s20,39:R>K,KQKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKKVTADSEKTRVSVTSVPVTSHHHKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.029e8)" +0,soup_denovo113_s20,10:G>Q,PAVTSKKDAQKVAADRPVEPEVGGVSDTPRRDGGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=194K, U=1.017e8)" +5,soup_denovo174_s20,71:E>C,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRCRGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=209K, U=1.070e8)" +15,soup_denovo153_s20,22:G>V,RVVGVRAPTADKASTSGGDGVVKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.033e8)" +7,soup_denovo102_s20,41:Q>G;42:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 306/400 (T=308K, U=1.032e8)" +0,soup_denovo159_s20,5:E>V;6:G>V,APEPVVKTGRSAVEDATVPEEKSESGTTPSSGVREEEDDSRDERGSDTVPSKKGTAAPAGGKGVKDTKAPKGVSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=231K, U=1.166e8)" +14,soup_denovo121_s20,5:K>Q,KQKKQKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHHKERDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=241K, U=1.127e8)" +6,soup_denovo100_s20,47:G>N,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRREERPNGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=241K, U=1.210e8)" +7,soup_denovo102_s20,24:A>Q;25:V>Q;26:A>Q,TAKTRVVKKGKSKRVTKKGVVPQQQQETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=203K, U=1.099e8)" +6,soup_denovo100_s20,20:V>M,PTTKGGPDVTGDDGGPDEDMGAKKTPTKVKAVKGAKAPRVRREERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=214K, U=1.120e8)" +14,soup_denovo121_s20,1:K>Q;3:K>Q,QQQKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHHKERDVDKTVAPETAVTTPS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=247K, U=1.076e8)" +7,soup_denovo102_s20,25:V>Q,TAKTRVVKKGKSKRVTKKGVVPQAQAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=237K, U=1.062e8)" +14,soup_denovo121_s20,4:K>H,KQKHKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHHKERDVDKTVAPETAVTTPS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=247K, U=1.209e8)" +8,soup_denovo130_s20,36:G>L;54:P>V,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDLVRGDPEETSREARDGRRVTNNRVKKKASVAKGEEEVLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=244K, U=1.421e8)" +1,soup_denovo113_s20,6:K>S,PAVTSSKDAGKVAADRPVEPEVGGVSDTPRRDGGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=240K, U=1.058e8)" +0,soup_denovo21_s20,11:D>N,GAVDTGSRTENESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=211K, U=1.136e8)" +16,soup_denovo153_s20,61:D>V,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERVVVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=184K, U=1.003e8)" +1,soup_denovo113_s20,45:R>S,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDGGAVVEVRPRVASSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=253K, U=1.015e8)" +7,soup_denovo102_s20,68:G>L,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGLGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=217K, U=1.023e8)" +8,soup_denovo130_s20,53:R>V;54:P>N;55:T>V,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRVNVNNRVKKKASVAKGEEEVLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=234K, U=1.081e8)" +0,soup_denovo140_s20,13:T>D;15:S>D,GTTRRAGGSDTDDRDSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=253K, U=1.048e8)" +0,soup_denovo21_s20,1:G>N,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=221K, U=1.161e8)" +1,soup_denovo113_s20,28:T>D,PAVTSKKDAGKVAADRPVEPEVGGVSDDPRRDGGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=203K, U=1.053e8)" +1,soup_denovo159_s20,33:V>W;35:E>W,APEPEGKTGRSAVEDATVPEEKSESGTTPSSGWWWEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=251K, U=1.052e8)" +0,soup_denovo140_s20,62:P>D,GTTRRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVDTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=209K, U=1.026e8)" +0,soup_denovo21_s20,1:G>N,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=226K, U=1.080e8)" +18,soup_denovo153_s20,54:T>V,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVVSGGERVDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=198K, U=1.097e8)" +7,soup_denovo100_s20,33:R>T,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVTGAKAPRVRREERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 292/400 (T=277K, U=1.085e8)" +1,soup_denovo159_s20,6:G>V,APEPEVKTGRSAVEDATVPEEKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=255K, U=1.043e8)" +1,soup_denovo113_s20,20:P>A,PAVTSKKDAGKVAADRPVEAEVGGVSDTPRRDGGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=188K, U=1.212e8)" +0,soup_denovo21_s20,17:T>N,GAVDTGSRTEDESPKRNVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=197K, U=1.102e8)" +7,soup_denovo100_s20,18:E>T,PTTKGGPDVTGDDGGPDTDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=225K, U=1.149e8)" +1,soup_denovo159_s20,75:G>Q,APEPEGKTGRSAVEDATVPEEKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSQDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=211K, U=1.058e8)" +8,soup_denovo130_s20,56:N>I,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTINRVKKKASVAKGEEEVLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 248/400 (T=237K, U=1.069e8)" +0,soup_denovo21_s20,9:T>N,GAVDTGSRNEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=207K, U=1.018e8)" +1,soup_denovo113_s20,33:G>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=226K, U=1.107e8)" +1,soup_denovo159_s20,8:T>W,APEPEGKWGRSAVEDATVPEEKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=225K, U=1.218e8)" +0,soup_denovo140_s20,2:T>E,GETRRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=252K, U=1.031e8)" +8,soup_denovo102_s20,7:V>S;8:K>S,TAKTRVSSKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=276K, U=1.191e8)" +0,soup_denovo140_s20,55:P>A;56:T>D,GTTRRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEADVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=227K, U=1.018e8)" +0,soup_denovo140_s20,2:T>E;3:T>E;4:R>E,GEEERAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=225K, U=1.026e8)" +20,soup_denovo153_s20,56:G>S;75:A>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSSGERVDVRRSGRAPTKVGASSTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=181K, U=1.275e8)" +7,soup_denovo174_s20,72:R>C,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 254/400 (T=289K, U=1.208e8)" +20,soup_denovo153_s20,54:T>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVSSGGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.053e8)" +0,soup_denovo140_s20,60:E>D,GTTRRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVARDVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=232K, U=1.134e8)" +7,soup_denovo174_s20,10:K>R,GATDEDGAGRTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=248K, U=1.030e8)" +8,soup_denovo102_s20,6:V>S;7:V>S,TAKTRSSKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 254/400 (T=295K, U=1.003e8)" +2,soup_denovo113_s20,63:K>S,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTSDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=182K, U=1.064e8)" +1,soup_denovo21_s20,1:Y>N,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=205K, U=1.030e8)" +2,soup_denovo159_s20,20:E>V,APEPEGKTGRSAVEDATVPVVKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=263K, U=1.120e8)" +8,soup_denovo100_s20,67:G>R,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGRGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=220K, U=1.030e8)" +2,soup_denovo113_s20,24:G>S,PAVTSKKDAGKVAADRPVEPEVGSVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=204K, U=1.004e8)" +9,soup_denovo130_s20,34:D>M;36:G>M,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSAMDMVRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLVLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=247K, U=1.034e8)" +1,soup_denovo21_s20,11:D>N,YAVDTGSRTENESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=185K, U=1.058e8)" +2,soup_denovo159_s20,8:T>Y,APEPEGKYGRSAVEDATVPEVKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=263K, U=1.153e8)" +8,soup_denovo100_s20,42:R>D,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=261K, U=1.093e8)" +9,soup_denovo130_s20,76:R>V;77:D>V;80:V>Y,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLVLLSVVKDY,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=198K, U=1.148e8)" +8,soup_denovo174_s20,39:D>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPQPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=216K, U=1.050e8)" +1,soup_denovo21_s20,1:Y>N,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=198K, U=1.160e8)" +8,soup_denovo100_s20,4:K>T,PTTTGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=197K, U=1.015e8)" +3,soup_denovo113_s20,36:V>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAAVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=215K, U=1.126e8)" +2,soup_denovo159_s20,33:V>W,APEPEGKTGRSAVEDATVPEVKSESGTTPSSGWWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=245K, U=1.096e8)" +21,soup_denovo153_s20,55:V>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=215K, U=1.016e8)" +3,soup_denovo113_s20,24:G>S,PAVTSKKDAGKVAADRPVEPEVGSVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=192K, U=1.031e8)" +1,soup_denovo21_s20,3:V>Y,YAYDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=207K, U=1.109e8)" +8,soup_denovo100_s20,77:R>D,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVDRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=244K, U=1.032e8)" +9,soup_denovo130_s20,50:D>R;51:G>R,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARRRRRPTNNRVKKKASVAKGLLLVLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=207K, U=1.036e8)" +21,soup_denovo153_s20,55:V>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=186K, U=1.080e8)" +1,soup_denovo140_s20,13:T>D;14:R>D;15:S>E,GTERRAGGSDTDDDESDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=191K, U=1.018e8)" +1,soup_denovo21_s20,41:E>G,YAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGGKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=214K, U=1.025e8)" +21,soup_denovo153_s20,3:V>P;4:G>P;55:V>P,RVPPVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTPGGERVDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=199K, U=1.103e8)" +1,soup_denovo140_s20,62:P>D,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVDTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=196K, U=1.006e8)" +9,soup_denovo100_s20,1:P>T,TTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.063e8)" +9,soup_denovo102_s20,10:G>Q;41:G>Q,TAKTRVVKKQKSKRVTKKGVVPQAVAETKPVTGRKARTGQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=275K, U=1.069e8)" +9,soup_denovo130_s20,74:L>V;75:S>V,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLVLVVRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 245/400 (T=245K, U=1.006e8)" +1,soup_denovo140_s20,4:R>E,GTEERAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=196K, U=1.094e8)" +9,soup_denovo100_s20,22:A>T,PTTKGGPDVTGDDGGPDEDVGTKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 277/400 (T=313K, U=1.022e8)" +1,soup_denovo140_s20,70:V>D,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPDSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=203K, U=1.172e8)" +22,soup_denovo153_s20,55:V>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=231K, U=1.343e8)" +4,soup_denovo113_s20,27:D>A,PAVTSKKDAGKVAADRPVEPEVGGVSATPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=214K, U=1.121e8)" +9,soup_denovo130_s20,80:V>Y,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLVLLSRDKDY,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=256K, U=1.093e8)" +3,soup_denovo159_s20,63:G>W,APEPEGKTGRSAVEDATVPEVKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWWVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=229K, U=1.021e8)" +9,soup_denovo100_s20,73:T>R;74:T>R,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDRRGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.185e8)" +22,soup_denovo153_s20,56:G>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTVSGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=221K, U=1.276e8)" +1,soup_denovo140_s20,43:K>W;64:V>W,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGWDSRPVVVSDKEPTVAREVPTWTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=261K, U=1.054e8)" +9,soup_denovo102_s20,43:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQGGGEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=238K, U=1.223e8)" +9,soup_denovo100_s20,57:P>L,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTELTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.080e8)" +4,soup_denovo113_s20,27:D>A,PAVTSKKDAGKVAADRPVEPEVGGVSATPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=194K, U=1.045e8)" +3,soup_denovo159_s20,68:K>E,APEPEGKTGRSAVEDATVPEVKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTEAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=205K, U=1.041e8)" +9,soup_denovo174_s20,32:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 340/400 (T=303K, U=1.221e8)" +22,soup_denovo153_s20,55:V>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=248K, U=1.015e8)" +1,soup_denovo140_s20,1:G>Y;5:R>V,YTERVAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=212K, U=1.016e8)" +9,soup_denovo174_s20,33:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=211K, U=1.084e8)" +4,soup_denovo21_s20,11:D>N,YAVDTGSRTENESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=205K, U=1.119e8)" +3,soup_denovo159_s20,72:G>E,APEPEGKTGRSAVEDATVPEVKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKEVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=232K, U=1.045e8)" +10,soup_denovo100_s20,66:G>L,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSLGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=206K, U=1.013e8)" +22,soup_denovo153_s20,54:T>S,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVSVGGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 124/400 (T=190K, U=1.115e8)" +4,soup_denovo21_s20,3:V>G,YAGDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=179K, U=1.012e8)" +10,soup_denovo100_s20,35:A>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGKKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=203K, U=1.101e8)" +5,soup_denovo113_s20,35:A>D,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGDVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=225K, U=1.097e8)" +3,soup_denovo159_s20,8:T>W,APEPEGKWGRSAVEDATVPEVKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=234K, U=1.009e8)" +9,soup_denovo174_s20,33:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=267K, U=1.054e8)" +2,soup_denovo140_s20,15:S>D,GTERRAGGSDTDTRDSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=220K, U=1.024e8)" +4,soup_denovo21_s20,1:Y>C,CAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.102e8)" +10,soup_denovo100_s20,35:A>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGKKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 283/400 (T=270K, U=1.002e8)" +9,soup_denovo102_s20,38:T>Q;39:G>Q;40:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=265K, U=1.210e8)" +2,soup_denovo140_s20,24:K>E,GTERRAGGSDTDTRSSDTTAAGPEAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.018e8)" +9,soup_denovo174_s20,32:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 275/400 (T=287K, U=1.069e8)" +10,soup_denovo100_s20,53:G>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAKRTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=203K, U=1.154e8)" +9,soup_denovo174_s20,1:G>R,RATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=218K, U=1.196e8)" +10,soup_denovo130_s20,51:G>R,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRRRGDPEETSREARDRRRPTNNRVKKKASVAKGLLLVLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=277K, U=1.082e8)" +2,soup_denovo140_s20,78:R>Q,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGQRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=280K, U=1.024e8)" +9,soup_denovo102_s20,63:Q>E;64:K>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQGGQEPDTGGRTTTGPEGRDKQQEQDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 300/400 (T=323K, U=1.022e8)" +9,soup_denovo174_s20,21:T>G,GATDEDGAGKTADKEAPRPRGAKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=222K, U=1.177e8)" +10,soup_denovo130_s20,37:R>L,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRLRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLVLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=258K, U=1.049e8)" +9,soup_denovo174_s20,20:R>G,GATDEDGAGKTADKEAPRPGTAKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=219K, U=1.019e8)" +10,soup_denovo130_s20,74:L>Y,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRRRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLVLYSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=227K, U=1.226e8)" +11,soup_denovo100_s20,33:R>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=235K, U=1.136e8)" +3,soup_denovo140_s20,1:G>D,DTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=255K, U=1.004e8)" +5,soup_denovo159_s20,76:D>Q,APEPEGKTGRSAVEDATVPEVKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGQAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=219K, U=1.010e8)" +0,soup_denovo126_s20,35:A>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEERQSTGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=231K, U=1.020e8)" +10,soup_denovo130_s20,3:A>R,VRRRVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRRRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLVLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=209K, U=1.034e8)" +11,soup_denovo100_s20,74:T>R,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTRGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=212K, U=1.036e8)" +0,soup_denovo126_s20,35:A>Q;36:S>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEERQQTGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=219K, U=1.034e8)" +10,soup_denovo130_s20,48:A>Y;74:L>Y,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRRRGDPEETSREYRDGRRPTNNRVKKKASVAKGLLLVLYSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=217K, U=1.056e8)" +3,soup_denovo140_s20,63:T>D,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPDVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=262K, U=1.071e8)" +7,soup_denovo21_s20,1:Y>N,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=206K, U=1.071e8)" +10,soup_denovo102_s20,39:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=278K, U=1.065e8)" +3,soup_denovo140_s20,36:P>A;37:D>A;38:R>A,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAAAAADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.015e8)" +11,soup_denovo100_s20,32:V>R,PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKARRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 299/400 (T=305K, U=1.088e8)" +0,soup_denovo126_s20,53:T>M;54:G>M;55:P>M,PPGGPVPSKGKTETGAEKERSATRKVREPASEERASTGPDDSGEDERKSEAKMMMRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=228K, U=1.112e8)" +7,soup_denovo21_s20,11:D>N,YAVDTGSRTENESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 278/400 (T=262K, U=1.037e8)" +10,soup_denovo102_s20,42:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.093e8)" +3,soup_denovo140_s20,71:S>D,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVDSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.069e8)" +0,soup_denovo126_s20,47:R>M,PPGGPVPSKGKTETGAEKERSATRKVREPASEERASTGPDDSGEDEMKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=222K, U=1.032e8)" +6,soup_denovo159_s20,34:W>Q,APEPEGKTGRSAVEDATVPEVKSESGTTTTSGVQEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=257K, U=1.046e8)" +10,soup_denovo113_s20,57:T>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSAAKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=179K, U=1.092e8)" +6,soup_denovo159_s20,6:G>Y;76:D>Y;77:A>Y,APEPEYKTGRSAVEDATVPEVKSESGTTTTSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGYYVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=244K, U=1.022e8)" +7,soup_denovo21_s20,1:Y>N,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=190K, U=1.122e8)" +10,soup_denovo174_s20,32:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 335/400 (T=297K, U=1.141e8)" +26,soup_denovo153_s20,21:V>E,RVVGVRAPTADKASTSGGDVEVKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTVGGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=197K, U=1.144e8)" +4,soup_denovo140_s20,1:G>D,DTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=214K, U=1.011e8)" +6,soup_denovo159_s20,48:T>Q,APEPEGKTGRSAVEDATVPEVKSESGTTTTSGVWEEEDDSRDERGSDQQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.149e8)" +26,soup_denovo153_s20,19:D>V,RVVGVRAPTADKASTSGGVVVVKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTVGGERVDVRRSGRAPTKVGAASTEVV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=216K, U=1.095e8)" +7,soup_denovo21_s20,77:V>W,YAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVWDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=227K, U=1.147e8)" +10,soup_denovo174_s20,22:A>G,GATDEDGAGKTADKEAPRPRTGKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=238K, U=1.168e8)" +4,soup_denovo140_s20,62:P>D,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVDTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=237K, U=1.122e8)" +4,soup_denovo140_s20,15:S>D,GTERRAGGSDTDTRDSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=205K, U=1.057e8)" +11,soup_denovo102_s20,38:T>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=274K, U=1.096e8)" +11,soup_denovo130_s20,37:L>R,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRRRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=215K, U=1.231e8)" +11,soup_denovo113_s20,4:T>S,PAVSSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=186K, U=1.113e8)" +12,soup_denovo100_s20,47:G>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKAVRGAKAPRVRREERPKGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=199K, U=1.017e8)" +4,soup_denovo140_s20,20:A>W,GTERRAGGSDTDTRSSDTTWAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=202K, U=1.025e8)" +1,soup_denovo126_s20,36:S>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEERQQQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=198K, U=1.140e8)" +11,soup_denovo113_s20,25:V>S,PAVTSKKDAGKVAADRPVEPEVGGSSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=187K, U=1.014e8)" +11,soup_denovo130_s20,2:R>V,VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRLRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 285/400 (T=316K, U=1.001e8)" +4,soup_denovo140_s20,20:A>W,GTERRAGGSDTDTRSSDTTWAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=208K, U=1.192e8)" +12,soup_denovo100_s20,47:G>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKAVRGAKAPRVRREERPKGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=210K, U=1.011e8)" +11,soup_denovo102_s20,1:T>G;8:K>G,GAKTRVVGKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=234K, U=1.119e8)" +4,soup_denovo140_s20,33:S>Y,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGEYKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=219K, U=1.052e8)" +28,soup_denovo153_s20,57:G>S,RVVGVRAPTADKASTSGGDVVVKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTVGSERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.071e8)" +1,soup_denovo126_s20,34:R>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQQSQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=230K, U=1.039e8)" +8,soup_denovo21_s20,38:A>G,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKGRGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=205K, U=1.006e8)" +7,soup_denovo159_s20,6:G>V,WPEPEVKTGRSAVEDATVPEVKSESGTTTTSGVVEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=302K, U=1.112e8)" +11,soup_denovo174_s20,33:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=275K, U=1.140e8)" +1,soup_denovo126_s20,23:T>L;76:P>C;77:D>C,PPGGPVPSKGKTETGAEKERSALRKVREPASEERQSQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVCCDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=195K, U=1.044e8)" +8,soup_denovo21_s20,63:G>N,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSNSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=219K, U=1.061e8)" +12,soup_denovo113_s20,11:K>S,PAVTSKKDAGSVAADRPVEPEVGGVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.118e8)" +7,soup_denovo159_s20,5:E>V,WPEPVGKTGRSAVEDATVPEVKSESGTTTTSGVVEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.055e8)" +11,soup_denovo174_s20,32:R>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 259/400 (T=299K, U=1.005e8)" +5,soup_denovo140_s20,2:T>D,GDERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=247K, U=1.080e8)" +29,soup_denovo153_s20,52:E>L,RVVGVRAPTADKASTSGGDVVVKDPSDSTRAAESARPGTSEVTKDGSDVAKLVTVGGERVDVRRSGRAPTKVGAASTEVV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=224K, U=1.057e8)" +12,soup_denovo174_s20,32:R>G,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRGQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=236K, U=1.132e8)" +13,soup_denovo113_s20,74:E>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAQDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=186K, U=1.023e8)" +5,soup_denovo140_s20,20:A>W,GTERRAGGSDTDTRSSDTTWAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.055e8)" +12,soup_denovo130_s20,38:R>L,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRLGDPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=229K, U=1.163e8)" +12,soup_denovo174_s20,79:C>Y,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAYT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.001e8)" +13,soup_denovo100_s20,68:G>V;74:T>L,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKAVRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGVDTRDTLGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 289/400 (T=300K, U=1.066e8)" +5,soup_denovo140_s20,78:R>Q,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGQRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=261K, U=1.021e8)" +2,soup_denovo126_s20,35:A>Q;36:S>Q;53:T>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQQQQGPDDSGEDERKSEAKQGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=274K, U=1.151e8)" +7,soup_denovo159_s20,65:K>W,WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGVVEEEDDSRDERGSDTQPSKKGTAAPAGWWGVWDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.070e8)" +10,soup_denovo21_s20,1:N>T,TAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=217K, U=1.023e8)" +13,soup_denovo100_s20,47:G>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKAVRGAKAPRVRREERPKGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 266/400 (T=284K, U=1.034e8)" +5,soup_denovo140_s20,3:E>V,GTVRRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=262K, U=1.173e8)" +2,soup_denovo126_s20,35:A>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQQSQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=235K, U=1.065e8)" +12,soup_denovo130_s20,76:R>V,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSVDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=258K, U=1.057e8)" +11,soup_denovo21_s20,1:N>S,SAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=198K, U=1.103e8)" +2,soup_denovo126_s20,36:S>M,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQAMQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=217K, U=1.099e8)" +13,soup_denovo100_s20,75:G>L,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKAVRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTLVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=236K, U=1.139e8)" +13,soup_denovo174_s20,21:T>G,GATDEDGAGKTADKEAPRPRGAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=230K, U=1.057e8)" +11,soup_denovo21_s20,68:P>L,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSALSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=189K, U=1.195e8)" +2,soup_denovo126_s20,13:E>M;14:T>M;15:G>M,PPGGPVPSKGKTMMMAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=220K, U=1.211e8)" +6,soup_denovo140_s20,62:P>D,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVDTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=232K, U=1.028e8)" +12,soup_denovo102_s20,45:P>G;46:D>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEGQTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=214K, U=1.054e8)" +8,soup_denovo159_s20,30:T>Y,WPEPEGKTGRSAVEDATVPEVKSESGTTTYSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=252K, U=1.063e8)" +15,soup_denovo113_s20,27:D>Y,PAVTSKKDAGKVAADRPVEPEVGGVSYTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=205K, U=1.015e8)" +6,soup_denovo140_s20,2:T>E,GEERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=197K, U=1.017e8)" +0,soup_denovo164_s20,4:G>P;5:K>P,PVAPPGEARGTDETPVERSAASKAKETGSVGKGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=210K, U=1.092e8)" +14,soup_denovo100_s20,58:T>N,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKAVRGAKAPRVRREERPGGVVRAGKTEPNDTVATSSGGGDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=209K, U=1.089e8)" +8,soup_denovo159_s20,6:G>V,WPEPEVKTGRSAVEDATVPEVKSESGTTTTSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=259K, U=1.063e8)" +6,soup_denovo140_s20,4:R>V,GTEVRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=204K, U=1.314e8)" +14,soup_denovo100_s20,74:T>L,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKAVRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTLGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=223K, U=1.094e8)" +0,soup_denovo164_s20,32:K>P,PVAGKGEARGTDETPVERSAASKAKETGSVGPGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=235K, U=1.069e8)" +13,soup_denovo130_s20,75:S>R,VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLRRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=206K, U=1.005e8)" +8,soup_denovo159_s20,30:T>Y,WPEPEGKTGRSAVEDATVPEVKSESGTTTYSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.246e8)" +12,soup_denovo21_s20,79:S>W,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDWS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=171K, U=1.035e8)" +0,soup_denovo164_s20,32:K>P,PVAGKGEARGTDETPVERSAASKAKETGSVGPGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=245K, U=1.134e8)" +2,soup_denovo126_s20,13:E>M;36:S>Q,PPGGPVPSKGKTMTGAEKERSATRKVREPASEEQAQQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=257K, U=1.017e8)" +8,soup_denovo159_s20,51:S>T,WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGVWEEEDDSRDERGSDTQPTKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=255K, U=1.014e8)" +12,soup_denovo21_s20,22:G>I,NAVDTGSRTEDESPKRTVPVEIVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=215K, U=1.032e8)" +0,soup_denovo164_s20,28:G>T,PVAGKGEARGTDETPVERSAASKAKETTSVGKGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=197K, U=1.017e8)" +7,soup_denovo140_s20,4:R>E,GTEERAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.006e8)" +8,soup_denovo159_s20,20:E>V,WPEPEGKTGRSAVEDATVPVVKSESGTTTTSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=281K, U=1.015e8)" +7,soup_denovo140_s20,11:T>E;12:D>E;19:T>E,GTERRAGGSDEETRSSDTEAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.035e8)" +1,soup_denovo164_s20,18:R>P,PVAGKGEARGTDETPVEPSAASKAKETGSVGKGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=199K, U=1.064e8)" +13,soup_denovo21_s20,67:A>L,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSLPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.056e8)" +8,soup_denovo159_s20,33:V>W,WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGWWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=245K, U=1.037e8)" +14,soup_denovo130_s20,76:R>V,VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRLRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSVDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 268/400 (T=306K, U=1.106e8)" +7,soup_denovo140_s20,1:G>R,RTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=267K, U=1.021e8)" +3,soup_denovo126_s20,55:P>M,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAKMMMRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=203K, U=1.074e8)" +1,soup_denovo164_s20,64:T>P,PVAGKGEARGTDETPVERSAASKAKETGSVGKGSDREDKDAVGGKSKTTPPEPAETRPKETAPPTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=208K, U=1.018e8)" +14,soup_denovo174_s20,32:R>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=243K, U=1.016e8)" +14,soup_denovo130_s20,2:V>R,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRLRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.005e8)" +3,soup_denovo126_s20,36:S>M,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQAMQGPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=224K, U=1.042e8)" +1,soup_denovo164_s20,4:G>P;5:K>P;6:G>P,PVAPPPEARGTDETPVERSAASKAKETGSVGKGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=215K, U=1.047e8)" +14,soup_denovo174_s20,21:T>G,GATDEDGAGKTADKEAPRPRGAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=220K, U=1.278e8)" +16,soup_denovo113_s20,11:K>Q,PAVTSKKDAGQVAADRPVEPEVGGVSDTPRRDAGAQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=204K, U=1.008e8)" +13,soup_denovo102_s20,39:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=278K, U=1.066e8)" +14,soup_denovo21_s20,12:E>M,NAVDTGSRTEDMSPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=199K, U=1.081e8)" +3,soup_denovo126_s20,37:Q>A;38:G>A,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQASAAPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=206K, U=1.057e8)" +1,soup_denovo164_s20,3:A>P,PVPGKGEARGTDETPVERSAASKAKETGSVGKGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=179K, U=1.103e8)" +16,soup_denovo113_s20,35:A>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=205K, U=1.141e8)" +15,soup_denovo100_s20,75:G>L,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKALRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTLVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.027e8)" +3,soup_denovo126_s20,52:K>M,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAMMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=221K, U=1.091e8)" +15,soup_denovo21_s20,73:D>S,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSSDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=180K, U=1.006e8)" +14,soup_denovo130_s20,7:V>S;56:N>L,VVARVVSPTGVVTSTRAGGAETDAPAVTGVPSADRLRRGLPEETSREARDGRRPTLNRVKKKASVAKGLLLLLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=237K, U=1.047e8)" +15,soup_denovo100_s20,53:G>K;61:V>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKALRGAKAPRVRREERPGGVVRAKKTEPTDTKATSSGGGDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=297K, U=1.029e8)" +15,soup_denovo174_s20,2:A>Q,GQTDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=243K, U=1.018e8)" +9,soup_denovo159_s20,30:T>Y,WPEPEGKTGRSAVEDATVPEVKSESGTTTYSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=258K, U=1.116e8)" +9,soup_denovo140_s20,3:E>Y,GTYRRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.084e8)" +15,soup_denovo174_s20,27:S>Y,GATDEDGAGKTADKEAPRPRTAKVTPYDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=248K, U=1.079e8)" +2,soup_denovo164_s20,18:R>P,PVAGKGEARGTDETPVEPSAASKAKETGSVGKGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=184K, U=1.082e8)" +13,soup_denovo102_s20,56:E>Q;57:G>Q;58:R>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGQGQEPDTGGRTTTGPQQQDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=270K, U=1.159e8)" +2,soup_denovo164_s20,23:K>F;24:A>F;25:K>F,PVAGKGEARGTDETPVERSAASFFFETGSVGKGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=195K, U=1.069e8)" +9,soup_denovo159_s20,8:T>Y;9:G>W;73:V>W,WPEPEGKYWRSAVEDATVPEVKSESGTTTTSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGWSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=241K, U=1.012e8)" +16,soup_denovo21_s20,15:K>I,NAVDTGSRTEDESPIRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=203K, U=1.031e8)" +2,soup_denovo164_s20,70:E>F;71:G>F;72:K>F,PVAGKGEARGTDETPVERSAASKAKETGSVGKGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVFFFEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=199K, U=1.067e8)" +9,soup_denovo159_s20,65:K>W,WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVWDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.084e8)" +15,soup_denovo130_s20,2:V>R,VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=254K, U=1.273e8)" +4,soup_denovo126_s20,33:E>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEQQASQGPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=243K, U=1.128e8)" +17,soup_denovo113_s20,12:V>Q,PAVTSKKDAGKQAADRPVEPEVGGVSDTPRRDAGQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=187K, U=1.041e8)" +11,soup_denovo140_s20,2:T>V,GVERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.024e8)" +4,soup_denovo126_s20,8:S>Q;9:K>Q;10:G>Q,PPGGPVPQQQKTETGAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=235K, U=1.069e8)" +17,soup_denovo113_s20,35:Q>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 124/400 (T=166K, U=1.114e8)" +11,soup_denovo140_s20,78:R>S,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGSRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.014e8)" +16,soup_denovo100_s20,31:A>R,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKRRRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 282/400 (T=307K, U=1.010e8)" +16,soup_denovo174_s20,79:C>Y,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGAYT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 119/400 (T=192K, U=1.003e8)" +17,soup_denovo21_s20,1:N>L,LAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=203K, U=1.337e8)" +3,soup_denovo164_s20,40:D>T,PVAGKGEARGTDETPVERSAASKAKETGSVGKGSDREDKTAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=206K, U=1.002e8)" +17,soup_denovo21_s20,8:R>I,NAVDTGSITEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=189K, U=1.170e8)" +18,soup_denovo113_s20,11:K>S,PAVTSKKDAGSVAADRPVEPEVGGVSDTPRRDAGQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=201K, U=1.258e8)" +17,soup_denovo100_s20,43:E>T,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRVRRTERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.181e8)" +3,soup_denovo164_s20,71:G>F,PVAGKGEARGTDETPVERSAASKAKETGSVGKGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEFKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=215K, U=1.037e8)" +17,soup_denovo100_s20,34:G>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRKAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.106e8)" +12,soup_denovo140_s20,25:A>V;26:G>V,GTERRAGGSDTDTRSSDTTAAGPKVVDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=196K, U=1.050e8)" +6,soup_denovo126_s20,35:A>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQQSQGPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=252K, U=1.076e8)" +12,soup_denovo140_s20,3:E>V,GTVRRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=198K, U=1.019e8)" +10,soup_denovo159_s20,33:V>W,WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGWWWEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=243K, U=1.147e8)" +19,soup_denovo113_s20,11:K>Q,PAVTSKKDAGQVAADRPVEPEVGGVSDTPRRDAGQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.071e8)" +6,soup_denovo126_s20,36:S>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQAQQGPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=239K, U=1.147e8)" +12,soup_denovo140_s20,2:T>E,GEERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=215K, U=1.145e8)" +14,soup_denovo102_s20,56:E>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPQGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.161e8)" +6,soup_denovo126_s20,55:P>M,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAKMMMRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=237K, U=1.034e8)" +19,soup_denovo21_s20,14:P>I,NAVDTGSRTEDESIKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=210K, U=1.306e8)" +18,soup_denovo100_s20,47:G>R;48:G>R;77:R>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRVRREERPRRVVRAGKTEPTDTVATSSGGGDTRDTTGVKRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=229K, U=1.029e8)" +12,soup_denovo140_s20,62:P>R,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=239K, U=1.124e8)" +17,soup_denovo174_s20,77:G>Y,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTYACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=221K, U=1.249e8)" +6,soup_denovo126_s20,35:A>Q;36:S>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQQQQGPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=269K, U=1.082e8)" +20,soup_denovo21_s20,10:E>N,NAVDTGSRTNDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.005e8)" +4,soup_denovo164_s20,56:T>P,PVAGKGEARGTDETPVERSAASKAKETGSVGKGSDREPKDAVGGKSKTTPPEPAEPRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=199K, U=1.019e8)" +11,soup_denovo159_s20,14:E>W,WPEPEGKTGRSAVWDATVPEVKSESGTTTTSGWWWEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.020e8)" +20,soup_denovo113_s20,4:T>S,PAVSSKKDAGKVAADRPVEPEVGGVSDTPRRDAGQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=190K, U=1.050e8)" +6,soup_denovo126_s20,22:A>Q,PPGGPVPSKGKTETGAEKERSQTRKVREPASEEQASQGPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=237K, U=1.038e8)" +11,soup_denovo159_s20,12:A>W,WPEPEGKTGRSWVEDATVPEVKSESGTTTTSGWWWEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=239K, U=1.048e8)" +6,soup_denovo126_s20,9:K>Q,PPGGPVPSQGKTETGAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=248K, U=1.152e8)" +22,soup_denovo21_s20,73:D>S,NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSSDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.047e8)" +11,soup_denovo159_s20,6:G>Y,WPEPEYKTGRSAVEDATVPEVKSESGTTTTSGWWWEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.038e8)" +11,soup_denovo159_s20,9:G>Y,WPEPEGKTYRSAVEDATVPEVKSESGTTTTSGWWWEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=215K, U=1.086e8)" +21,soup_denovo113_s20,20:P>A,PAVTSKKDAGKVAADRPVEAEVGGVSDTPRRDAGQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=210K, U=1.072e8)" +6,soup_denovo164_s20,26:E>P,PVAGKGEARGTDETPVERSAASKAKPTGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=181K, U=1.017e8)" +19,soup_denovo100_s20,49:V>T,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRTRREERPGGTVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=261K, U=1.017e8)" +17,soup_denovo174_s20,33:R>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=245K, U=1.073e8)" +6,soup_denovo164_s20,61:T>W,PVAGKGEARGTDETPVERSAASKAKETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKEWAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=180K, U=1.171e8)" +24,soup_denovo21_s20,3:V>N,NANDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.002e8)" +6,soup_denovo164_s20,26:E>P,PVAGKGEARGTDETPVERSAASKAKPTGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=208K, U=1.110e8)" +15,soup_denovo140_s20,37:D>R,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPRRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=193K, U=1.002e8)" +7,soup_denovo164_s20,18:R>T,PVAGKGEARGTDETPVETSAASKAKETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.066e8)" +20,soup_denovo100_s20,40:T>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRKRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=290K, U=1.068e8)" +15,soup_denovo140_s20,41:K>R;43:K>R,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADRRRDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=208K, U=1.138e8)" +7,soup_denovo164_s20,80:A>T,PVAGKGEARGTDETPVERSAASKAKETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=203K, U=1.009e8)" +12,soup_denovo159_s20,73:V>W,WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGWWWEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGWSGDAVAG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.021e8)" +20,soup_denovo100_s20,58:T>I,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRTRREERPGGVVRAGKTEPIDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.091e8)" +7,soup_denovo164_s20,31:G>P;33:G>P,PVAGKGEARGTDETPVERSAASKAKETGSVPKPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=206K, U=1.000e8)" +22,soup_denovo113_s20,34:Q>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAAQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.041e8)" +25,soup_denovo21_s20,22:G>I,YAVDTGSRTEDESPKRTVPVEIVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.115e8)" +21,soup_denovo100_s20,68:G>V;69:D>V,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRTRREERPGGVVRAGKTEPTDTVATSSGGVVTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=252K, U=1.102e8)" +18,soup_denovo174_s20,23:K>R,GATDEDGAGKTADKEAPRPRTARVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=205K, U=1.033e8)" +16,soup_denovo140_s20,41:K>R,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADRRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=277K, U=1.113e8)" +18,soup_denovo174_s20,32:Q>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.123e8)" +26,soup_denovo21_s20,15:K>I,YAVDTGSRTEDESPIRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.090e8)" +16,soup_denovo140_s20,3:E>G,GTGRRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=246K, U=1.026e8)" +23,soup_denovo113_s20,35:Q>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQAQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=205K, U=1.009e8)" +12,soup_denovo126_s20,55:P>M,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAKMMMRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=220K, U=1.002e8)" +18,soup_denovo174_s20,9:G>R,GATDEDGARKTADKEAPRPRTAKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.084e8)" +8,soup_denovo164_s20,26:E>P,PVAGKGEARGTDETPVERSAASKAKPTGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.121e8)" +26,soup_denovo21_s20,19:P>I,YAVDTGSRTEDESPKRTVIVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.143e8)" +24,soup_denovo100_s20,74:T>L,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRTRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTLGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.090e8)" +28,soup_denovo130_s20,51:G>R,VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGLPEETSREARDRRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=206K, U=1.080e8)" +8,soup_denovo164_s20,31:G>P;32:K>P,PVAGKGEARGTDETPVERSAASKAKETGSVPPGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.019e8)" +17,soup_denovo140_s20,20:A>E,GTERRAGGSDTDTRSSDTTEAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=220K, U=1.066e8)" +12,soup_denovo126_s20,52:K>M,PPGGPVPSKGKTETGAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAMMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=206K, U=1.056e8)" +19,soup_denovo174_s20,33:Q>R;34:K>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRQRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.034e8)" +27,soup_denovo21_s20,1:Y>I,IAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=218K, U=1.061e8)" +17,soup_denovo140_s20,35:A>Y,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKYPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=220K, U=1.190e8)" +8,soup_denovo164_s20,32:K>P,PVAGKGEARGTDETPVERSAASKAKETGSVGPGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=224K, U=1.003e8)" +28,soup_denovo130_s20,51:G>R,VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGLPEETSREARDRRRPTNNRVKKKASVAKGLLLLLLSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.174e8)" +24,soup_denovo100_s20,48:G>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRTRREERPGKVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 281/400 (T=316K, U=1.076e8)" +27,soup_denovo21_s20,5:T>M,YAVDMGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=171K, U=1.038e8)" +8,soup_denovo164_s20,18:R>P,PVAGKGEARGTDETPVEPSAASKAKETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=173K, U=1.007e8)" +19,soup_denovo174_s20,32:Q>G,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRGQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=296K, U=1.022e8)" +28,soup_denovo130_s20,75:S>L,VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLLRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.072e8)" +17,soup_denovo140_s20,63:T>E,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVREVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 300/400 (T=316K, U=1.062e8)" +16,soup_denovo102_s20,41:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 324/400 (T=330K, U=1.063e8)" +8,soup_denovo164_s20,39:K>P,PVAGKGEARGTDETPVERSAASKAKETGSVGKGSDREPPDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=203K, U=1.090e8)" +13,soup_denovo126_s20,33:E>Q,PPGGPVPSKGKTETGAEKERSATRKVREPASEQQASQGPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=294K, U=1.032e8)" +28,soup_denovo21_s20,47:G>S,YAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTSSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=171K, U=1.048e8)" +25,soup_denovo100_s20,41:R>K,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRTKREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.178e8)" +28,soup_denovo21_s20,14:P>I;76:V>I,YAVDTGSRTEDESIKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPIVDSS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=240K, U=1.217e8)" +8,soup_denovo164_s20,25:K>P,PVAGKGEARGTDETPVERSAASKAPETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=178K, U=1.173e8)" +25,soup_denovo100_s20,75:G>L,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRTRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTLVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=308K, U=1.200e8)" +8,soup_denovo164_s20,25:K>P;26:E>P,PVAGKGEARGTDETPVERSAASKAPPTGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=173K, U=1.104e8)" +28,soup_denovo21_s20,8:R>I,YAVDTGSITEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=226K, U=1.013e8)" +18,soup_denovo140_s20,20:A>E,GTERRAGGSDTDTRSSDTTEAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=210K, U=1.262e8)" +20,soup_denovo174_s20,73:G>C,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECCPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.064e8)" +26,soup_denovo100_s20,68:G>V,PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRTRREERPGGVVRAGKTEPTDTVATSSGGVDTRDTTGVRRAP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=297K, U=1.008e8)" +29,soup_denovo21_s20,75:P>I,YAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDIVVDSS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=174K, U=1.018e8)" +24,soup_denovo113_s20,33:Q>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=234K, U=1.152e8)" +19,soup_denovo140_s20,3:E>R,GTRRRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=222K, U=1.002e8)" +0,soup_denovo161_s20,73:P>T;80:S>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRSDETTTTTADSKAT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=246K, U=1.083e8)" +9,soup_denovo164_s20,5:P>S,PVAGSGEARGTDETPVERSAASKAKETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=221K, U=1.023e8)" +24,soup_denovo113_s20,33:Q>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=240K, U=1.011e8)" +9,soup_denovo164_s20,25:K>P,PVAGPGEARGTDETPVERSAASKAPETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.072e8)" +20,soup_denovo140_s20,63:T>E,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVREVTEAAPVSSDDDEGRRG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=224K, U=1.056e8)" +0,soup_denovo161_s20,80:S>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRSDETTTPTADSKAT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=237K, U=1.025e8)" +9,soup_denovo164_s20,25:K>P,PVAGPGEARGTDETPVERSAASKAPETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.037e8)" +21,soup_denovo174_s20,34:R>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQQRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.122e8)" +20,soup_denovo140_s20,19:T>E,GTERRAGGSDTDTRSSDTEAAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=214K, U=1.064e8)" +0,soup_denovo161_s20,18:V>T;48:V>T,GEAEVRVGTPPEKSKRSTDGDDTEETKRPATGKKDKTVVGVPETSEPTTADPEDRAKAGKDEATSRSDETTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=235K, U=1.058e8)" +9,soup_denovo164_s20,23:K>S;24:A>S,PVAGPGEARGTDETPVERSAASSSKETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.086e8)" +17,soup_denovo102_s20,30:P>L;67:G>L,TAKTRVVKKGKSKRVTKKGVVPQAVAETKLVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDELGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.031e8)" +0,soup_denovo161_s20,73:P>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRSDETTTTTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=232K, U=1.251e8)" +20,soup_denovo140_s20,65:T>E,GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVEEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=252K, U=1.017e8)" +0,soup_denovo161_s20,33:K>V,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGVKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRSDETTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=272K, U=1.114e8)" +20,soup_denovo140_s20,19:T>E,GTERRAGGSDTDTRSSDTEAAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=224K, U=1.087e8)" +17,soup_denovo102_s20,47:T>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.065e8)" +0,soup_denovo45_s20,13:K>S;80:S>C,PAVAEPGPAARVSGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDC,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=190K, U=1.080e8)" +10,soup_denovo164_s20,31:G>P,PVAGPGEARGTDETPVERSAASKAKETGSVPKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=204K, U=1.131e8)" +0,soup_denovo117_s20,44:S>C;46:E>C,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSCRCESKDSVSSPGASPRDGPRDKAGDGVGESVEKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=194K, U=1.069e8)" +25,soup_denovo113_s20,33:A>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDQQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.128e8)" +0,soup_denovo45_s20,33:R>S,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=194K, U=1.031e8)" +0,soup_denovo117_s20,46:E>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSSRHESKDSVSSPGASPRDGPRDKAGDGVGESVEKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=206K, U=1.012e8)" +25,soup_denovo113_s20,34:Q>A,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAAQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=202K, U=1.124e8)" +0,soup_denovo45_s20,33:R>S,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 279/400 (T=258K, U=1.070e8)" +25,soup_denovo113_s20,20:P>Q,PAVTSKKDAGKVAADRPVEQEVGGVSDTPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=200K, U=1.001e8)" +0,soup_denovo45_s20,61:A>R,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASRAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=184K, U=1.221e8)" +22,soup_denovo174_s20,9:G>R,GATDEDGARKTADKEAPRPRTAKVTPSDAPRQQQRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.068e8)" +0,soup_denovo117_s20,48:S>L;49:K>S;61:D>L,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSSREELSDSVSSPGASPRLGPRDKAGDGVGESVEKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=209K, U=1.020e8)" +25,soup_denovo113_s20,29:P>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDTQRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=229K, U=1.085e8)" +0,soup_denovo45_s20,61:A>R,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASRAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=184K, U=1.006e8)" +22,soup_denovo174_s20,77:G>Y,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQQRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTYACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.035e8)" +0,soup_denovo186_s20,4:K>P;56:G>N,VSGPSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVKDADSNKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=194K, U=1.093e8)" +0,soup_denovo117_s20,45:R>C;46:E>C;47:E>C,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSSCCCSKDSVSSPGASPRDGPRDKAGDGVGESVEKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=195K, U=1.019e8)" +18,soup_denovo102_s20,39:G>Q;40:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.010e8)" +0,soup_denovo45_s20,10:A>G,PAVAEPGPAGRVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=215K, U=1.045e8)" +0,soup_denovo186_s20,2:S>M,VMGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 269/400 (T=253K, U=1.018e8)" +22,soup_denovo140_s20,20:R>E,GTERRAGGSDTDTRSSDTTEAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=271K, U=1.241e8)" +26,soup_denovo113_s20,29:P>F,PAVTSKKDAGKVAADRPVEPEVGGVSDTFRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=208K, U=1.093e8)" +18,soup_denovo102_s20,39:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.131e8)" +23,soup_denovo174_s20,38:P>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQQRRSQDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=290K, U=1.111e8)" +0,soup_denovo45_s20,13:K>S,PAVAEPGPAARVSGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=211K, U=1.047e8)" +1,soup_denovo161_s20,73:P>T;80:S>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTDETTTTTADSKAT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=246K, U=1.049e8)" +0,soup_denovo186_s20,12:R>M;38:A>R,VSGKSGGKDKRMARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=203K, U=1.033e8)" +22,soup_denovo140_s20,5:R>E,GTEREAGGSDTDTRSSDTTRAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.049e8)" +0,soup_denovo117_s20,30:V>P,PDRRKTSSPAKDTVAPERDVEKGSSRGPAPPKSKDEKTETTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVEKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=252K, U=1.037e8)" +23,soup_denovo174_s20,28:D>R,GATDEDGAGKTADKEAPRPRTAKVTPSRAPRQQQRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=265K, U=1.040e8)" +1,soup_denovo161_s20,80:S>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTDETTTPTADSKAT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=252K, U=1.179e8)" +0,soup_denovo186_s20,50:V>P;51:K>S,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSPSDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=199K, U=1.109e8)" +18,soup_denovo102_s20,40:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 248/400 (T=291K, U=1.057e8)" +27,soup_denovo113_s20,33:A>F,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDFQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=190K, U=1.031e8)" +0,soup_denovo117_s20,3:R>K;4:R>A;79:G>P,PDKAKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVEKPPA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=209K, U=1.136e8)" +0,soup_denovo186_s20,13:A>M;52:D>P;53:A>P,VSGKSGGKDKRRMRAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVKPPDSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=204K, U=1.019e8)" +1,soup_denovo161_s20,18:V>T;48:V>T,GEAEVRVGTPPEKSKRSTDGDDTEETKRPATGKKDKTVVGVPETSEPTTADPEDRAKAGKDEATSRTDETTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=211K, U=1.168e8)" +1,soup_denovo45_s20,79:D>C,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKCS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=215K, U=1.118e8)" +23,soup_denovo140_s20,37:D>Y,GTERRAGGSDTDTRSSDTTRAGPKAGDPKEGESKAPYRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=255K, U=1.196e8)" +0,soup_denovo186_s20,56:G>N,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVKDADSNKPVPEPKEPDEARSAGEPSSEGEA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=200K, U=1.025e8)" +28,soup_denovo113_s20,28:T>Q,PAVTSKKDAGKVAADRPVEPEVGGVSDQPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=183K, U=1.048e8)" +1,soup_denovo161_s20,5:V>Q,GEAEQRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTDETTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=222K, U=1.041e8)" +1,soup_denovo45_s20,32:A>S;33:R>S;34:T>S,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSSSSPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 268/400 (T=243K, U=1.161e8)" +14,soup_denovo164_s20,6:G>W,PVAGPWEARGTDETPVERSAASKAKETGSVGKPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=207K, U=1.158e8)" +18,soup_denovo102_s20,67:G>L,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGQGQEPDTGGRTTTGPEGRDKQQQKDELGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.065e8)" +28,soup_denovo113_s20,43:V>F,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQQQVEVRPRFARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=217K, U=1.063e8)" +0,soup_denovo186_s20,51:K>R,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVRDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 281/400 (T=259K, U=1.050e8)" +1,soup_denovo161_s20,65:S>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATTRTDETTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=246K, U=1.062e8)" +1,soup_denovo45_s20,33:R>S,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.004e8)" +25,soup_denovo174_s20,32:Q>D,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRDQQRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=277K, U=1.016e8)" +0,soup_denovo186_s20,51:K>R;52:D>R;53:A>R,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVRRRDSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=196K, U=1.200e8)" +1,soup_denovo45_s20,61:A>R,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASRAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=173K, U=1.129e8)" +25,soup_denovo174_s20,38:P>Q;39:D>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQQRRSQQPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=247K, U=1.020e8)" +25,soup_denovo140_s20,61:V>R,GTERRAGGSDTDTRSSDTTRAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVARERRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.106e8)" +1,soup_denovo45_s20,73:E>C,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=181K, U=1.009e8)" +2,soup_denovo161_s20,80:S>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=207K, U=1.001e8)" +1,soup_denovo45_s20,71:D>W,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTWVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.051e8)" +26,soup_denovo174_s20,78:A>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQQRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGQCT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.099e8)" +1,soup_denovo186_s20,5:S>N;55:S>N;56:G>N,VSGKNGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVKDADNNKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=186K, U=1.110e8)" +19,soup_denovo102_s20,58:R>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGGDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.011e8)" +2,soup_denovo161_s20,73:P>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTTTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=224K, U=1.017e8)" +1,soup_denovo117_s20,69:D>Y;70:G>K;76:Y>S,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSSREESKDSVSSPGASPRDGPRDKAGYKVGESVSKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=215K, U=1.115e8)" +1,soup_denovo186_s20,2:S>M;3:G>M;11:R>M,VMMKSGGKDKMRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.038e8)" +27,soup_denovo174_s20,54:K>R,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQQRRSPDPAPDDRVTSDSEARRTSARRPRGPSVVEVVRECGPSTGACT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=206K, U=1.023e8)" +1,soup_denovo117_s20,45:R>C;47:E>C,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSSCECSKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=191K, U=1.207e8)" +2,soup_denovo161_s20,73:P>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTTTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=242K, U=1.049e8)" +27,soup_denovo174_s20,79:C>Q,GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQQRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGAQT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.109e8)" +1,soup_denovo117_s20,46:E>C,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSSRCESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=214K, U=1.088e8)" +2,soup_denovo161_s20,29:P>T,GEAEVRVGTPPEKSKRSVDGDDTEETKRTATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=231K, U=1.038e8)" +1,soup_denovo186_s20,50:V>P;51:K>S;52:D>P,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSPSPADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=212K, U=1.021e8)" +1,soup_denovo117_s20,26:R>H,PDRRKTSSPAKDTVAPERDVEKGSSHGPAVPKSKDEKTETTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=223K, U=1.026e8)" +1,soup_denovo186_s20,12:R>G;13:A>M;14:R>G,VSGKSGGKDKRGMGAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.038e8)" +1,soup_denovo117_s20,45:R>C,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSSCEESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=202K, U=1.152e8)" +2,soup_denovo45_s20,61:A>R,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASRAKTGKEGRTDVEDVGTKDS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=181K, U=1.079e8)" +26,soup_denovo140_s20,3:Y>E,GTERRAGGSDTDTRSSDTTRAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=244K, U=1.043e8)" +17,soup_denovo164_s20,8:A>S,PVAGPGESRGTDETPVERSAASKAKETGSVGSPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=238K, U=1.057e8)" +29,soup_denovo174_s20,22:A>G,GATDEDGAGKTADKEAPRPRTGKVTPSDAPRQQQRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=236K, U=1.304e8)" +1,soup_denovo186_s20,6:G>N;56:G>N,VSGKSNGKDKRRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVKDADSNKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=206K, U=1.114e8)" +2,soup_denovo45_s20,79:D>C,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKCS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.136e8)" +1,soup_denovo117_s20,14:V>S;15:A>S;16:P>S,PDRRKTSSPAKDTSSSERDVEKGSSRGPAVPKSKDEKTETTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=226K, U=1.035e8)" +26,soup_denovo140_s20,3:Y>E,GTERRAGGSDTDTRSSDTTRAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=215K, U=1.128e8)" +2,soup_denovo45_s20,50:S>T,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTTESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=175K, U=1.133e8)" +1,soup_denovo186_s20,50:V>P;51:K>P;52:D>P,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSPPPADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.057e8)" +26,soup_denovo140_s20,37:D>Y,GTYRRAGGSDTDTRSSDTTRAGPKAGDPKEGESKAPYRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.043e8)" +17,soup_denovo164_s20,46:S>P,PVAGPGEARGTDETPVERSAASKAKETGSVGSPSDREPKDAVGGKPKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=193K, U=1.008e8)" +0,soup_denovo144_s20,59:R>S;66:A>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSASPPDKRPQDGTVEDSPRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=199K, U=1.223e8)" +2,soup_denovo45_s20,31:S>A,PAVAEPGPAARVKGKKAGRDVAAETKVTKDAARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=220K, U=1.027e8)" +1,soup_denovo186_s20,2:S>M;10:K>M;11:R>G,VMGKSGGKDMGRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=201K, U=1.043e8)" +3,soup_denovo161_s20,68:T>Q,GEAEVRVGTPPEKSKRSTDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTQTTTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=209K, U=1.027e8)" +17,soup_denovo164_s20,6:G>P,PVAGPPEARGTDETPVERSAASKAKETGSVGSPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=240K, U=1.018e8)" +2,soup_denovo45_s20,80:S>W,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDW,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=178K, U=1.047e8)" +17,soup_denovo164_s20,5:P>W,PVAGWGEARGTDETPVERSAASKAKETGSVGSPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=214K, U=1.074e8)" +2,soup_denovo45_s20,14:G>S,PAVAEPGPAARVKSKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=187K, U=1.072e8)" +4,soup_denovo161_s20,58:A>R,GEAEVRVGTPPEKSKRSTDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKRGKDEATSRTTTTTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=233K, U=1.060e8)" +20,soup_denovo102_s20,41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=255K, U=1.000e8)" +0,soup_denovo144_s20,75:R>S,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSARPPDKRPADGTVEDSPSVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=309K, U=1.065e8)" +2,soup_denovo117_s20,46:E>C,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSRCESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=188K, U=1.059e8)" +2,soup_denovo117_s20,45:R>C,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSCEESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=179K, U=1.021e8)" +3,soup_denovo45_s20,79:D>C,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKCS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=214K, U=1.157e8)" +2,soup_denovo117_s20,47:E>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREHSKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=186K, U=1.012e8)" +3,soup_denovo45_s20,39:T>C;41:D>C,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTCGCASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=195K, U=1.015e8)" +2,soup_denovo186_s20,12:R>M,VSGKSGGKDKRMARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=189K, U=1.042e8)" +0,soup_denovo144_s20,74:P>S,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSARPPDKRPADGTVEDSSRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=240K, U=1.003e8)" +2,soup_denovo117_s20,79:G>P,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPPA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=204K, U=1.045e8)" +3,soup_denovo45_s20,79:D>C,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKCS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=194K, U=1.383e8)" +18,soup_denovo164_s20,32:P>S,PVAGPGEARGTDETPVERSAASKAKETGSVGSPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=222K, U=1.042e8)" +0,soup_denovo144_s20,62:D>T,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSARPPTKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=203K, U=1.079e8)" +2,soup_denovo117_s20,46:E>C,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSRCESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 127/400 (T=171K, U=1.109e8)" +2,soup_denovo186_s20,55:S>N,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADNGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 340/400 (T=262K, U=1.084e8)" +5,soup_denovo161_s20,28:R>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=236K, U=1.151e8)" +18,soup_denovo164_s20,63:P>F,PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTPPEPAETRPKETAFTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=222K, U=1.043e8)" +0,soup_denovo144_s20,65:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSARPPDKRQADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=216K, U=1.035e8)" +2,soup_denovo117_s20,7:S>L,PDRRKTLSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=206K, U=1.033e8)" +2,soup_denovo186_s20,11:R>M;12:R>M;36:K>M,VSGKSGGKDKMMARAAGKVSAPAVDPAAKERTTPGMPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=181K, U=1.008e8)" +5,soup_denovo161_s20,28:R>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=247K, U=1.058e8)" +18,soup_denovo164_s20,63:P>F,PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTPPEPAETRPKETAFTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=218K, U=1.120e8)" +2,soup_denovo186_s20,38:R>M,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPMEDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=202K, U=1.022e8)" +4,soup_denovo45_s20,4:A>P,PAVPEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=187K, U=1.005e8)" +5,soup_denovo161_s20,52:P>E;70:T>R;71:T>E,GEAEVRVGTPPEKSKRSTDGDDTEETKRTATGKKDKTVVGVPETSEPVTADEEDRAKAGKDEATSRTTTRETPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=219K, U=1.038e8)" +2,soup_denovo186_s20,52:D>M;58:P>M,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKMADSGKMVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=188K, U=1.044e8)" +4,soup_denovo45_s20,31:S>A,PAVAEPGPAARVKGKKAGRDVAAETKVTKDAARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.012e8)" +19,soup_denovo164_s20,76:E>K;77:E>K,PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTKKKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=198K, U=1.023e8)" +2,soup_denovo186_s20,1:V>R;2:S>R,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=203K, U=1.224e8)" +4,soup_denovo45_s20,3:V>N,PANAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=205K, U=1.208e8)" +19,soup_denovo164_s20,57:R>P,PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTPPEPAETPPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=187K, U=1.095e8)" +4,soup_denovo117_s20,38:T>C,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKCHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=212K, U=1.038e8)" +4,soup_denovo117_s20,33:S>Q;69:D>S;70:G>Y,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKQKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGSYVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.022e8)" +21,soup_denovo102_s20,72:G>W;73:A>W,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAWWSKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=224K, U=1.148e8)" +1,soup_denovo144_s20,66:A>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPQDGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=222K, U=1.145e8)" +4,soup_denovo117_s20,46:E>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSRHESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=177K, U=1.025e8)" +6,soup_denovo161_s20,68:T>I,GEAEVRVGTPPEKSKRSTDGDDTEETKRTATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTITTTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=224K, U=1.026e8)" +0,soup_denovo142_s20,61:D>K,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDKRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=234K, U=1.137e8)" +1,soup_denovo144_s20,66:A>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPQDGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=243K, U=1.065e8)" +4,soup_denovo117_s20,45:R>C,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSCEESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 266/400 (T=242K, U=1.009e8)" +21,soup_denovo164_s20,39:K>P,PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPPDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=206K, U=1.008e8)" +0,soup_denovo134_s20,62:G>T;76:E>G,ATDTARPGTDEREKTTSEEVRVEGDSEADTPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRTGVGTVGRAREDAPGDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=237K, U=1.013e8)" +5,soup_denovo45_s20,14:G>S,PAVAEPGPAARVKSKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 252/400 (T=235K, U=1.037e8)" +0,soup_denovo142_s20,22:R>I,TDDKAEKGTTEDRDDKRGEEAISSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDDRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 276/400 (T=277K, U=1.078e8)" +4,soup_denovo186_s20,13:A>M,VSGKSGGKDKRRMRAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=231K, U=1.043e8)" +1,soup_denovo144_s20,65:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRQADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=220K, U=1.153e8)" +4,soup_denovo117_s20,20:V>P,PDRRKTSSPAKDTVAPERDPEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.163e8)" +4,soup_denovo186_s20,3:G>M,VSMKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=189K, U=1.001e8)" +0,soup_denovo142_s20,9:T>F,TDDKAEKGFTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDDRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=222K, U=1.029e8)" +1,soup_denovo144_s20,73:S>Y,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPADGTVEDYPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=203K, U=1.096e8)" +4,soup_denovo117_s20,69:D>Y,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGYGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=182K, U=1.030e8)" +0,soup_denovo134_s20,63:G>T,ATDTARPGTDEREKTTSEEVRVEGDSEADTPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGTVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=198K, U=1.042e8)" +4,soup_denovo186_s20,4:K>N;5:S>N;11:R>N,VSGNNGGKDKNRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=186K, U=1.135e8)" +0,soup_denovo142_s20,66:A>N;67:G>M,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDDRPRSNMDSVRDETTAPGVS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=200K, U=1.035e8)" +21,soup_denovo164_s20,22:S>F,PVAGPGEARGTDETPVERSAAFKAKETGSVGPPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=226K, U=1.152e8)" +1,soup_denovo144_s20,35:A>I,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDISVKDVTSGTKPASPEGPPVDVSQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.001e8)" +4,soup_denovo186_s20,2:S>P,VPGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=204K, U=1.074e8)" +0,soup_denovo142_s20,2:D>F,TFDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDDRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=209K, U=1.065e8)" +1,soup_denovo144_s20,68:G>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPADQTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=205K, U=1.105e8)" +22,soup_denovo102_s20,40:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.295e8)" +0,soup_denovo142_s20,1:T>Y;8:G>F,YDDKAEKFTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDDRPRSAGDSVRDETTAPGVS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=200K, U=1.020e8)" +0,soup_denovo134_s20,43:A>T,ATDTARPGTDEREKTTSEEVRVEGDSEADTPKTKTPPAKTDRTVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=263K, U=1.141e8)" +6,soup_denovo117_s20,69:D>Y;70:G>Y,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGYYVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=213K, U=1.004e8)" +0,soup_denovo142_s20,4:K>F,TDDFAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDDRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=231K, U=1.094e8)" +0,soup_denovo134_s20,45:D>T,ATDTARPGTDEREKTTSEEVRVEGDSEADTPKTKTPPAKTDRAVTDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=209K, U=1.174e8)" +6,soup_denovo117_s20,77:K>Y;78:P>Y,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYYYGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=186K, U=1.039e8)" +0,soup_denovo20_s20,4:S>I;5:V>I,GKDIITDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGGPTTSPADASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=195K, U=1.008e8)" +6,soup_denovo45_s20,33:G>S,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=206K, U=1.180e8)" +6,soup_denovo117_s20,80:A>I,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGI,conservative,"mutant equilibrate failed: system crashed during equilibration at step 117/400 (T=166K, U=1.001e8)" +7,soup_denovo161_s20,28:R>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=241K, U=1.072e8)" +6,soup_denovo186_s20,12:R>M;13:A>M;38:R>M,VSGKSGGKDKRMMRAAGKVSAPAVDPAAKERTTPGKPMEDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 253/400 (T=235K, U=1.120e8)" +22,soup_denovo102_s20,40:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.041e8)" +0,soup_denovo20_s20,4:S>I,GKDIVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGGPTTSPADASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=213K, U=1.083e8)" +22,soup_denovo164_s20,26:E>C,PVAGPGEARGTDETPVERSAASKAKCTGSVGPPSDREPKDAVGGKSKTTFPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=185K, U=1.146e8)" +6,soup_denovo45_s20,61:A>R,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSAGTPSVTTGDASDAEASTSESSSVEDVASRAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=189K, U=1.115e8)" +3,soup_denovo144_s20,66:A>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPQDGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.012e8)" +22,soup_denovo102_s20,46:D>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQQQEPGGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.027e8)" +6,soup_denovo186_s20,2:S>M;3:G>M;11:R>M,VMMKSGGKDKMRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=211K, U=1.000e8)" +7,soup_denovo161_s20,29:T>S,GEAEVRVGTPPEKSKRSTDGDDTEETKRSTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 318/400 (T=310K, U=1.025e8)" +6,soup_denovo45_s20,79:D>T,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSAGTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKTS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=205K, U=1.137e8)" +0,soup_denovo20_s20,1:G>M;2:K>M,MMDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGGPTTSPADASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=268K, U=1.010e8)" +3,soup_denovo144_s20,65:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRQADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=255K, U=1.198e8)" +6,soup_denovo186_s20,52:D>P,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKPADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=197K, U=1.099e8)" +23,soup_denovo164_s20,51:P>F;62:A>F,PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTFFEPAETRPKETFPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.110e8)" +3,soup_denovo144_s20,45:K>Q;47:A>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTQPQSPEGPPVDVSQRPPDKRPADGTVEDSPRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.236e8)" +0,soup_denovo20_s20,2:K>I;3:D>I,GIISVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGGPTTSPADASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=264K, U=1.014e8)" +6,soup_denovo186_s20,67:E>P,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDPARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.088e8)" +7,soup_denovo117_s20,38:T>P;40:T>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKPHHTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.091e8)" +7,soup_denovo161_s20,4:E>Q,GEAQVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=227K, U=1.125e8)" +24,soup_denovo164_s20,16:V>P;17:E>P,PVAGPGEARGTDETPPPRSAASKAKETGSVGPPSDREPKDAVGGKSKTTFPEPAETRPKETAPTTKDPVEGKEDTEEKTA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=190K, U=1.037e8)" +6,soup_denovo45_s20,12:V>S,PAVAEPGPAARSKGKKAGRDVAAETKVTKDSAGTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=209K, U=1.111e8)" +7,soup_denovo117_s20,26:R>H;27:G>H;67:A>H,PDRRKTSSPAKDTVAPERDVEKGSSHHPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKHGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=180K, U=1.077e8)" +3,soup_denovo144_s20,60:P>S;61:P>S,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRSSDKRPADGTVEDSPRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 287/400 (T=321K, U=1.123e8)" +24,soup_denovo164_s20,25:K>T,PVAGPGEARGTDETPVERSAASKATETGSVGPPSDREPKDAVGGKSKTTFPEPAETRPKETAPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.111e8)" +6,soup_denovo45_s20,79:D>C,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSAGTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKCS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=194K, U=1.022e8)" +7,soup_denovo161_s20,53:E>Q,GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPQDRAKAGKDEATSRTTTTTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=248K, U=1.088e8)" +1,soup_denovo134_s20,62:G>T,ATDTARPGTDEREKTTSEEVRVEGDSEADAPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRTGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=213K, U=1.008e8)" +1,soup_denovo142_s20,61:G>I,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDIRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=218K, U=1.049e8)" +6,soup_denovo186_s20,1:V>P;2:S>N;3:G>P,PNPKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.302e8)" +0,soup_denovo20_s20,24:K>F,GKDSVTDSKRKSGAVPKAARSPDFPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGGPTTSPADASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=246K, U=1.174e8)" +6,soup_denovo45_s20,60:S>R,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSAGTPSVTTGDASDAEASTSESSSVEDVARAAKTGKEGRTDVEDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=196K, U=1.009e8)" +1,soup_denovo142_s20,61:G>K,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDKRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=218K, U=1.055e8)" +6,soup_denovo186_s20,55:S>N,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADNGKPVPEPKEPDEARSAGEPSSEGEA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=213K, U=1.019e8)" +1,soup_denovo134_s20,22:V>A;29:D>A,ATDTARPGTDEREKTTSEEVRAEGDSEAAAPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=256K, U=1.052e8)" +25,soup_denovo164_s20,76:E>T,PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTFPEPAETRPKETAPTTKDPVEGKEDTTEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=182K, U=1.172e8)" +4,soup_denovo144_s20,60:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRQPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=215K, U=1.041e8)" +1,soup_denovo142_s20,22:R>I,TDDKAEKGTTEDRDDKRGEEAISSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=204K, U=1.081e8)" +4,soup_denovo144_s20,66:A>Y,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPYDGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=209K, U=1.041e8)" +1,soup_denovo134_s20,44:V>T,ATDTARPGTDEREKTTSEEVRVEGDSEADAPKTKTPPAKTDRATDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=249K, U=1.047e8)" +8,soup_denovo117_s20,56:G>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPHASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=184K, U=1.080e8)" +1,soup_denovo142_s20,9:T>F,TDDKAEKGFTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=243K, U=1.074e8)" +26,soup_denovo164_s20,62:A>F,PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTFPEPAETRPKETFPTTKDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=232K, U=1.161e8)" +4,soup_denovo144_s20,65:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRQADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.102e8)" +8,soup_denovo117_s20,26:R>H,PDRRKTSSPAKDTVAPERDVEKGSSHGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=211K, U=1.052e8)" +1,soup_denovo134_s20,62:G>E,ATDTARPGTDEREKTTSEEVRVEGDSEADAPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRREGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=212K, U=1.155e8)" +1,soup_denovo142_s20,61:G>K,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDKRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=221K, U=1.040e8)" +4,soup_denovo144_s20,67:D>G,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPAGGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.091e8)" +8,soup_denovo117_s20,22:K>G,PDRRKTSSPAKDTVAPERDVEGGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=195K, U=1.119e8)" +4,soup_denovo144_s20,68:G>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPADQTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.073e8)" +1,soup_denovo142_s20,3:D>Y,TDYKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=236K, U=1.120e8)" +1,soup_denovo20_s20,63:T>I;64:T>I,GKDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGGPIIPPPDASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=249K, U=1.058e8)" +8,soup_denovo161_s20,65:S>N,GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATNTTTTRTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=233K, U=1.056e8)" +4,soup_denovo144_s20,67:D>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPAQGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.097e8)" +1,soup_denovo142_s20,16:K>F,TDDKAEKGTTEDRDDFRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=234K, U=1.215e8)" +7,soup_denovo186_s20,65:P>R,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKRADSGKPVPEPKERDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=182K, U=1.046e8)" +9,soup_denovo117_s20,63:P>L,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGLRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=206K, U=1.135e8)" +8,soup_denovo161_s20,18:T>Q,GEAEVRVGTPPEKSKRSQDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTRTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=197K, U=1.041e8)" +1,soup_denovo20_s20,2:K>M;5:V>M,GMDSMTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGGPTTPPPDASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=264K, U=1.081e8)" +7,soup_denovo186_s20,10:K>M,RRGKSGGKDMRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKRADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=187K, U=1.094e8)" +1,soup_denovo142_s20,60:D>I,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEIGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=231K, U=1.011e8)" +9,soup_denovo117_s20,30:V>G,PDRRKTSSPAKDTVAPERDVEKGSSRGPAGPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=195K, U=1.059e8)" +8,soup_denovo161_s20,28:R>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTRTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 264/400 (T=265K, U=1.038e8)" +24,soup_denovo102_s20,57:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQQQEPDGGGRTTTGPEQRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 390/400 (T=330K, U=1.101e8)" +7,soup_denovo186_s20,4:K>N,RRGNSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKRADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.056e8)" +1,soup_denovo20_s20,54:V>F;55:G>F;56:T>F,GKDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVFFFSVTGGPTTPPPDASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 341/400 (T=296K, U=1.021e8)" +5,soup_denovo144_s20,60:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRQPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=201K, U=1.111e8)" +8,soup_denovo161_s20,59:G>R,GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRAKARKDEATSTTTTRTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=219K, U=1.011e8)" +7,soup_denovo186_s20,51:K>R;53:A>R,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVRRRDSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=217K, U=1.011e8)" +5,soup_denovo144_s20,66:A>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPQDGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=201K, U=1.021e8)" +2,soup_denovo142_s20,61:G>K,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDKRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=203K, U=1.054e8)" +8,soup_denovo161_s20,46:E>T;59:G>R,GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSTPVTADPEDRAKARKDEATSTTTTRTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=212K, U=1.042e8)" +28,soup_denovo164_s20,24:A>I,PVAGPGEARGTDETPVERSAASKIKETGSVGPPSDREPKDAVGGKSKTTFPEPAETRPKETAPTTSDPVEGKEDTEEKTA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=206K, U=1.090e8)" +5,soup_denovo144_s20,66:A>Y,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPYDGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=221K, U=1.040e8)" +10,soup_denovo117_s20,35:D>Q;36:E>Q;37:K>Q,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKQQQTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=218K, U=1.053e8)" +2,soup_denovo142_s20,22:R>I,TDDKAEKGTTEDRDDKRGEEAISSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=228K, U=1.184e8)" +24,soup_denovo102_s20,39:Q>G;41:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQGGGQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=292K, U=1.044e8)" +5,soup_denovo144_s20,59:R>S,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQSPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=195K, U=1.061e8)" +10,soup_denovo117_s20,62:G>L;63:P>L,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDLLRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=196K, U=1.050e8)" +2,soup_denovo142_s20,9:T>F,TDDKAEKGFTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=185K, U=1.035e8)" +2,soup_denovo20_s20,17:K>Q;61:M>P,MIDSVTDSKRKSGAVPQAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGPPTTPPPDASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=209K, U=1.014e8)" +5,soup_denovo144_s20,76:V>Y,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPADGTVEDSPRYTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=212K, U=1.105e8)" +2,soup_denovo142_s20,62:R>K,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGKPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=203K, U=1.234e8)" +10,soup_denovo117_s20,39:H>C;51:S>C;67:A>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTCTTSSSREESKDCVSSPGASPRDGPRDKHGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=232K, U=1.197e8)" +2,soup_denovo20_s20,3:D>I;5:V>I,MIISITDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPPPDASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=212K, U=1.079e8)" +5,soup_denovo144_s20,66:A>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPQDGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=259K, U=1.019e8)" +8,soup_denovo45_s20,20:D>W,PAVAEPGPAARVKGKKAGRWVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=190K, U=1.022e8)" +9,soup_denovo161_s20,65:S>T,GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATTTTTTRTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=241K, U=1.001e8)" +9,soup_denovo186_s20,57:K>N,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKRADSGNPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.013e8)" +2,soup_denovo142_s20,79:V>I,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGIS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 319/400 (T=289K, U=1.165e8)" +2,soup_denovo20_s20,64:T>I,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTIPPPDASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=193K, U=1.096e8)" +5,soup_denovo144_s20,60:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRQPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=230K, U=1.093e8)" +8,soup_denovo45_s20,56:E>S,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVSDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.000e8)" +9,soup_denovo161_s20,57:K>T,GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRATAGKDEATSTTTTRTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=250K, U=1.047e8)" +9,soup_denovo186_s20,54:D>N,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKRANSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=208K, U=1.074e8)" +2,soup_denovo142_s20,43:R>G,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETEGDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=198K, U=1.234e8)" +11,soup_denovo117_s20,37:K>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEHTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=236K, U=1.049e8)" +5,soup_denovo144_s20,48:S>E;74:P>T,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPAEPEGPPVDVSQRPPDKRPADGTVEDSTRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=210K, U=1.040e8)" +7,soup_denovo134_s20,15:T>A,ATDTARPGTDEREKATSEEVRVEGDSEADAPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 248/400 (T=269K, U=1.171e8)" +25,soup_denovo102_s20,39:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQGGGQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 238/400 (T=283K, U=1.202e8)" +8,soup_denovo45_s20,66:K>Q,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGQEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=185K, U=1.025e8)" +2,soup_denovo20_s20,3:D>I;4:S>I;32:T>I,MIIIVTDSKRKSGAVPKAARSPDKPPRVPSSIVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPPPDASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=232K, U=1.068e8)" +9,soup_denovo161_s20,60:K>R,GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRAKAGRDEATSTTTTRTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=224K, U=1.110e8)" +11,soup_denovo117_s20,45:R>S,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSSEESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=193K, U=1.006e8)" +2,soup_denovo142_s20,9:T>F,TDDKAEKGFTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=214K, U=1.016e8)" +2,soup_denovo20_s20,59:T>P,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVPGMPTTPPPDASPGASSRTGGD,conservative,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=198K, U=1.116e8)" +9,soup_denovo161_s20,70:R>T,GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTTTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=230K, U=1.004e8)" +25,soup_denovo102_s20,56:E>Q;57:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGGQQEPDGGGRTTTGPQQRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.128e8)" +7,soup_denovo134_s20,62:G>T,ATDTARPGTDEREKTTSEEVRVEGDSEADAPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRTGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=196K, U=1.018e8)" +6,soup_denovo144_s20,60:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRQPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=209K, U=1.037e8)" +11,soup_denovo186_s20,51:K>R,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVRRADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=199K, U=1.036e8)" +25,soup_denovo102_s20,42:Q>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGGGQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 244/400 (T=288K, U=1.080e8)" +12,soup_denovo117_s20,38:T>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKHHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=256K, U=1.187e8)" +6,soup_denovo144_s20,59:R>S,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQSPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=206K, U=1.007e8)" +7,soup_denovo134_s20,58:V>T,ATDTARPGTDEREKTTSEEVRVEGDSEADAPKTKTPPAKTDRAVDDTTVTVAAAPPGTVRRGGVGTVGRAREDAPEDSTG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=219K, U=1.080e8)" +11,soup_denovo186_s20,57:K>M,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKRADSGMPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=178K, U=1.060e8)" +6,soup_denovo144_s20,66:A>Y,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPYDGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 129/400 (T=192K, U=1.020e8)" +12,soup_denovo117_s20,27:G>P;30:V>P,PDRRKTSSPAKDTVAPERDVEKGSSRPPAPPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.136e8)" +11,soup_denovo186_s20,11:R>N,RRGKSGGKDKNRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKRADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=213K, U=1.065e8)" +6,soup_denovo144_s20,65:P>Y,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRYADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=209K, U=1.024e8)" +4,soup_denovo142_s20,16:K>F,TDDKAEKGTTEDRDDFRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=260K, U=1.226e8)" +0,soup_denovo197_s20,14:R>K,ASPADPTRETEADKVEAPPGESKVADGDRGTAGSASVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=190K, U=1.170e8)" +26,soup_denovo102_s20,33:G>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTQRKARQQGGQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.049e8)" +6,soup_denovo144_s20,19:A>P,KATDDTSDSEVVTGASARPGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=218K, U=1.097e8)" +11,soup_denovo45_s20,73:C>Q,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVQDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=209K, U=1.033e8)" +4,soup_denovo142_s20,78:G>I,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPIVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=220K, U=1.217e8)" +3,soup_denovo20_s20,64:T>N;65:P>Q;66:Q>P,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTNQPPDASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=218K, U=1.057e8)" +0,soup_denovo197_s20,19:P>K;70:G>K,ASPADPTRETEADRVEAPKGESKVADGDRGTAGSASVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVKDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=214K, U=1.023e8)" +13,soup_denovo117_s20,39:H>Q,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTQTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=226K, U=1.071e8)" +13,soup_denovo117_s20,50:D>G,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKGSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=202K, U=1.109e8)" +12,soup_denovo45_s20,32:A>S,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSSSTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=197K, U=1.014e8)" +3,soup_denovo20_s20,3:D>I;4:S>I;5:V>I,MIIIITDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=240K, U=1.059e8)" +4,soup_denovo142_s20,60:D>I,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEIGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=294K, U=1.021e8)" +0,soup_denovo197_s20,34:S>K;63:T>L,ASPADPTRETEADRVEAPPGESKVADGDRGTAGKASVSKGKKGTTTEAPEDRSDADTDAGGVLTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 317/400 (T=280K, U=1.196e8)" +10,soup_denovo161_s20,66:T>I;70:R>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSITTTTTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=215K, U=1.057e8)" +13,soup_denovo117_s20,27:G>H,PDRRKTSSPAKDTVAPERDVEKGSSRHPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=225K, U=1.066e8)" +12,soup_denovo45_s20,40:G>C,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTCDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=188K, U=1.124e8)" +3,soup_denovo20_s20,17:K>P;18:A>Q,MIDSVTDSKRKSGAVPPQARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=221K, U=1.139e8)" +10,soup_denovo161_s20,48:V>N,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPNTADPEDRAKAGKDEATSTTTTRTTPTADSKAS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=220K, U=1.130e8)" +4,soup_denovo142_s20,10:T>F,TDDKAEKGTFEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=254K, U=1.061e8)" +8,soup_denovo144_s20,59:R>Q;60:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQQQPDKRPADGTVEDSPRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=246K, U=1.053e8)" +13,soup_denovo117_s20,17:E>G,PDRRKTSSPAKDTVAPGRDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=222K, U=1.132e8)" +12,soup_denovo45_s20,34:T>S,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASSPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=222K, U=1.096e8)" +10,soup_denovo161_s20,39:V>R;46:E>R;53:E>R,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVRGVPETSRPVTADPRDRAKAGKDEATSTTTTRTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=239K, U=1.028e8)" +8,soup_denovo144_s20,59:R>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQQPPDKRPADGTVEDSPRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=255K, U=1.038e8)" +27,soup_denovo102_s20,64:K>Q,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGGQQEPDGGGRTTTGPEGRDKQQQQDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=281K, U=1.016e8)" +0,soup_denovo197_s20,6:P>K,ASPADKTRETEADRVEAPPGESKVADGDRGTAGSASVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=203K, U=1.038e8)" +3,soup_denovo20_s20,19:A>P;20:R>P,MIDSVTDSKRKSGAVPKAPPSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTGGD,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=204K, U=1.002e8)" +8,soup_denovo144_s20,65:P>C,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRCADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=221K, U=1.182e8)" +5,soup_denovo142_s20,22:R>I,TDDKAEKGTTEDRDDKRGEEAISSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=211K, U=1.099e8)" +0,soup_denovo197_s20,19:P>E;20:G>E;21:E>K,ASPADPTRETEADRVEAPEEKSKVADGDRGTAGSASVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=226K, U=1.150e8)" +10,soup_denovo161_s20,60:K>R,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGRDEATSTTTTRTTPTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 329/400 (T=284K, U=1.058e8)" +8,soup_denovo134_s20,15:T>A,ATDTARPGTDEREKATSEEVRAEGDSEAAAPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=207K, U=1.125e8)" +5,soup_denovo142_s20,61:G>K,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDKRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=205K, U=1.025e8)" +29,soup_denovo102_s20,46:D>G,TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGGQQEPGGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.079e8)" +13,soup_denovo45_s20,3:V>N;4:A>I;65:G>D,PANIEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTDKEGRTDVCDVGTKDS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=176K, U=1.048e8)" +8,soup_denovo134_s20,21:R>A;23:E>A,ATDTARPGTDEREKTTSEEVAAAGDSEAAAPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=215K, U=1.127e8)" +15,soup_denovo117_s20,38:T>H;40:T>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKHHHTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=266K, U=1.026e8)" +5,soup_denovo142_s20,9:T>F,TDDKAEKGFTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=215K, U=1.002e8)" +5,soup_denovo142_s20,43:R>G,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETEGDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=190K, U=1.039e8)" +15,soup_denovo117_s20,16:P>G,PDRRKTSSPAKDTVAGERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=200K, U=1.098e8)" +9,soup_denovo144_s20,65:P>G,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRGADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 114/400 (T=171K, U=1.058e8)" +5,soup_denovo142_s20,77:P>E,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAEGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=220K, U=1.048e8)" +11,soup_denovo161_s20,73:R>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTRTTTTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=252K, U=1.010e8)" +15,soup_denovo117_s20,24:S>T,PDRRKTSSPAKDTVAPERDVEKGTSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=233K, U=1.030e8)" +9,soup_denovo144_s20,68:G>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPADQTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=204K, U=1.016e8)" +14,soup_denovo45_s20,12:V>S,PAVAEPGPAARSKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.018e8)" +5,soup_denovo142_s20,62:R>G,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGGPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=192K, U=1.002e8)" +11,soup_denovo161_s20,58:A>R;59:G>R,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKRRKDEATSTTTTRTTRTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=229K, U=1.210e8)" +15,soup_denovo117_s20,35:D>Q,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKQEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=254K, U=1.088e8)" +5,soup_denovo142_s20,46:K>E,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDEPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=195K, U=1.067e8)" +14,soup_denovo45_s20,78:K>C,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTCDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=182K, U=1.005e8)" +11,soup_denovo161_s20,12:E>V;58:A>S;59:G>R,GEAEVRVGTPPVKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKSRKDEATSTTTTRTTRTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=249K, U=1.132e8)" +20,soup_denovo186_s20,33:T>N,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTNPGKPREDGRVVGSRKSVKRADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.056e8)" +4,soup_denovo20_s20,54:V>M;56:T>F,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVMGFSVTGMPTTPQPDASPGASSRTCIN,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 265/400 (T=258K, U=1.045e8)" +10,soup_denovo144_s20,61:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPQDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=230K, U=1.197e8)" +14,soup_denovo45_s20,80:S>Q,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDQ,conservative,"mutant equilibrate failed: system crashed during equilibration at step 280/400 (T=251K, U=1.045e8)" +1,soup_denovo197_s20,63:T>K;64:T>K,ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVKKEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=203K, U=1.084e8)" +20,soup_denovo186_s20,10:K>G;11:R>G;45:G>S,RRGKSGGKDGGRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVSSRKSVKRADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=213K, U=1.051e8)" +4,soup_denovo20_s20,78:C>N,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTNIN,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.008e8)" +10,soup_denovo144_s20,55:D>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVQVSQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=218K, U=1.006e8)" +9,soup_denovo134_s20,30:A>T,ATDTARPGTDEREKTTSEEVRAEGDSEAATAKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=209K, U=1.054e8)" +1,soup_denovo197_s20,34:S>K;74:V>K,ASPADPTRETEADRVEAPPGESKVADGDRGTAKKKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKKVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=183K, U=1.074e8)" +6,soup_denovo142_s20,61:G>M,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDMRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=217K, U=1.198e8)" +16,soup_denovo117_s20,45:R>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSHEESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=203K, U=1.194e8)" +10,soup_denovo144_s20,59:R>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQQPPDKRPADGTVEDSPRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=240K, U=1.107e8)" +1,soup_denovo197_s20,14:R>K;15:V>K,ASPADPTRETEADKKEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=207K, U=1.046e8)" +9,soup_denovo134_s20,58:V>T,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKTKTPPAKTDRAVDDTTVTVAAAPPGTVRRGGVGTVGRAREDAPEDSTG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=212K, U=1.055e8)" +16,soup_denovo117_s20,17:E>R,PDRRKTSSPAKDTVAPRRDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=208K, U=1.015e8)" +6,soup_denovo142_s20,4:K>F,TDDFAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=282K, U=1.013e8)" +1,soup_denovo197_s20,25:A>K;34:S>G,ASPADPTRETEADRVEAPPGESKVKDGDRGTAKGKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=214K, U=1.143e8)" +16,soup_denovo117_s20,16:P>G,PDRRKTSSPAKDTVAGERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=208K, U=1.155e8)" +9,soup_denovo134_s20,62:G>T,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRTGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=233K, U=1.034e8)" +12,soup_denovo161_s20,37:T>Q;38:V>Q;49:T>Q,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKQQVGVPETSEPVQADPEDRAKAGKDEATSTTTTRTTRTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=262K, U=1.243e8)" +6,soup_denovo142_s20,61:G>I,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDIRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=227K, U=1.167e8)" +1,soup_denovo197_s20,7:T>K;34:S>K,ASPADPKRETEADRVEAPPGESKVADGDRGTAKKKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=245K, U=1.093e8)" +4,soup_denovo20_s20,18:A>Q,MIDSVTDSKRKSGAVPKQARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=216K, U=1.028e8)" +9,soup_denovo134_s20,56:P>T,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKTKTPPAKTDRAVDDTTVTVAAAPTGVVRRGGVGTVGRAREDAPEDSTG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=197K, U=1.102e8)" +0,soup_denovo128_s20,21:S>A;80:T>A,SRGDSTRVKRRDTPSKSEDRAPSAREGRSKRVSVVGEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=203K, U=1.181e8)" +4,soup_denovo20_s20,18:A>Q,MIDSVTDSKRKSGAVPKQARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.037e8)" +23,soup_denovo186_s20,36:K>M;37:P>M;38:R>M,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGMMMEDGRVVGSRKSVKRADSGKPVPEPKEPDEARSAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 273/400 (T=246K, U=1.028e8)" +1,soup_denovo197_s20,63:T>N;64:T>N,ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVNNEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=184K, U=1.026e8)" +9,soup_denovo134_s20,62:G>T;63:G>T;64:V>T,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRTTTGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 270/400 (T=269K, U=1.050e8)" +0,soup_denovo128_s20,22:P>A,SRGDSTRVKRRDTPSKSEDRSASAREGRSKRVSVVGEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=203K, U=1.124e8)" +1,soup_denovo197_s20,19:P>K;63:T>K;64:T>K,ASPADPTRETEADRVEAPKGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVKKEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=198K, U=1.163e8)" +4,soup_denovo20_s20,72:G>I,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPIASSRTCIN,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=241K, U=1.021e8)" +17,soup_denovo117_s20,39:H>K,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTKTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.050e8)" +0,soup_denovo128_s20,34:V>A;35:V>A,SRGDSTRVKRRDTPSKSEDRSPSAREGRSKRVSAAGEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=203K, U=1.228e8)" +18,soup_denovo117_s20,16:P>R,PDRRKTSSPAKDTVARERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.026e8)" +0,soup_denovo128_s20,22:P>A;38:P>A,SRGDSTRVKRRDTPSKSEDRSASAREGRSKRVSVVGEAKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=201K, U=1.137e8)" +13,soup_denovo144_s20,60:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRQPDKRPADGTVEDSPRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=253K, U=1.060e8)" +15,soup_denovo161_s20,70:R>T;80:S>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTTTTRTADSKAT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=240K, U=1.189e8)" +13,soup_denovo144_s20,46:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKQASPEGPPVDVSQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=218K, U=1.133e8)" +0,soup_denovo128_s20,6:T>A;34:V>A;35:V>A,SRGDSARVKRRDTPSKSEDRSPSAREGRSKRVSAAGEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=209K, U=1.043e8)" +15,soup_denovo161_s20,79:A>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTRTTRTADSKTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=239K, U=1.148e8)" +19,soup_denovo45_s20,14:G>S,PAVAEPGPAARVKSKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.024e8)" +19,soup_denovo117_s20,16:P>R,PDRRKTSSPAKDTVARERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.072e8)" +13,soup_denovo144_s20,48:S>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPAQPEGPPVDVSQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=242K, U=1.016e8)" +15,soup_denovo161_s20,50:A>Q,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTQDPEDRAKAGKDEATSTTTTRTTRTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=233K, U=1.005e8)" +0,soup_denovo128_s20,15:S>M;16:K>M;37:E>M,SRGDSTRVKRRDTPMMSEDRSPSAREGRSKRVSVVGMPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=198K, U=1.041e8)" +7,soup_denovo142_s20,61:G>K,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDKRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=184K, U=1.016e8)" +0,soup_denovo128_s20,36:G>A,SRGDSTRVKRRDTPSKSEDRSPSAREGRSKRVSVVAEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 120/400 (T=169K, U=1.011e8)" +20,soup_denovo117_s20,25:S>H;51:S>G,PDRRKTSSPAKDTVAPERDVEKGSHRGPAVPKSKDEKTHTTSSSREESKDGVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.076e8)" +5,soup_denovo20_s20,65:P>I;66:Q>P,MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTIPPDASPGASSRTCIN,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=204K, U=1.011e8)" +7,soup_denovo142_s20,22:R>I,TDDKAEKGTTEDRDDKRGEEAISSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=211K, U=1.048e8)" +20,soup_denovo117_s20,20:V>G,PDRRKTSSPAKDTVAPERDGEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.090e8)" +21,soup_denovo45_s20,18:G>F,PAVAEPGPAARVKGKKAFRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.106e8)" +11,soup_denovo134_s20,33:N>A,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKAKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=230K, U=1.223e8)" +14,soup_denovo144_s20,57:S>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVQQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.241e8)" +24,soup_denovo186_s20,69:R>G;70:G>R,RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRGVGSRKSVKRADSGKPVPEPKEPDEAGRAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=202K, U=1.014e8)" +21,soup_denovo45_s20,34:T>S,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASSPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.148e8)" +7,soup_denovo142_s20,78:G>I,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPIVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=203K, U=1.133e8)" +11,soup_denovo134_s20,56:P>T,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKNKTPPAKTDRAVDDTTVTVAAAPTGVVRRGGVGTVGRAREDAPEDSTG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=217K, U=1.016e8)" +14,soup_denovo144_s20,56:V>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDQSQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.107e8)" +24,soup_denovo186_s20,19:V>R,RRGKSGGKDKRRARAAGKRSAPAVDPAAKERTTPGKPREDGRGVGSRKSVKRADSGKPVPEPKEPDEARGAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=210K, U=1.154e8)" +7,soup_denovo142_s20,60:D>I,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEIGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=182K, U=1.003e8)" +24,soup_denovo186_s20,7:G>R,RRGKSGRKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRGVGSRKSVKRADSGKPVPEPKEPDEARGAGEPSSEGEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.087e8)" +5,soup_denovo20_s20,11:K>R,MIDSVTDSKRRSGAVPKAARSPDKPPRVPSSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,conservative,"mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=237K, U=1.041e8)" +24,soup_denovo186_s20,19:V>R,RRGKSGGKDKRRARAAGKRSAPAVDPAAKERTTPGKPREDGRGVGSRKSVKRADSGKPVPEPKEPDEARGAGEPSSEGEA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.160e8)" +6,soup_denovo197_s20,34:S>K,ASPADPTRETEADRVEAPPGESKVADGDRGTAKKKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=216K, U=1.008e8)" +5,soup_denovo20_s20,27:R>P,MIDSVTDSKRKSGAVPKAARSPDKPPPVPSSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=181K, U=1.006e8)" +3,soup_denovo128_s20,21:S>A,SRGDSTRVKRRDTPSKSEDRAPSAREGRSKRVSVVGEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=184K, U=1.072e8)" +6,soup_denovo197_s20,19:P>K;64:T>K,ASPADPTRETEADRVEAPKGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVTKEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=207K, U=1.054e8)" +13,soup_denovo134_s20,2:T>A,AADTARPGTDEREKTTSEEVRAEGDSEAAAAKNKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=189K, U=1.006e8)" +3,soup_denovo128_s20,10:R>H;11:R>H,SRGDSTRVKHHDTPSKSEDRSPSAREGRSKRVSVVGEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=191K, U=1.058e8)" +6,soup_denovo197_s20,15:V>K,ASPADPTRETEADRKEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=176K, U=1.121e8)" +21,soup_denovo117_s20,29:A>P,PDRRKTSSPAKDTVAPERDVEKGSSRGPPVPKSKDEKTETTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.146e8)" +15,soup_denovo144_s20,33:R>S,KATDDTSDSEVVTGASARAGAAKRETKTKRDRSDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPADGTVEDSPRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=228K, U=1.121e8)" +23,soup_denovo45_s20,80:S>A,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=188K, U=1.017e8)" +13,soup_denovo134_s20,57:G>T,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKNKTPPAKTDRAVDDTTVTVAAAPPTVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=222K, U=1.219e8)" +3,soup_denovo128_s20,9:K>A;36:G>A,SRGDSTRVARRDTPSKSEDRSPSAREGRSKRVSVVAEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=202K, U=1.015e8)" +5,soup_denovo20_s20,30:S>P,MIDSVTDSKRKSGAVPKAARSPDKPPRVPPSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN,conservative,"mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=240K, U=1.184e8)" +6,soup_denovo197_s20,18:P>E;19:P>E;20:G>E,ASPADPTRETEADRVEAEEEESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=192K, U=1.022e8)" +21,soup_denovo117_s20,37:K>Q,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEQTETTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=262K, U=1.007e8)" +15,soup_denovo144_s20,59:R>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQQPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=266K, U=1.038e8)" +3,soup_denovo128_s20,7:R>A;8:V>A;80:T>A,SRGDSTAAKRRDTPSKSEDRSPSAREGRSKRVSVVGEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=176K, U=1.012e8)" +6,soup_denovo197_s20,63:T>K,ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVKTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=231K, U=1.278e8)" +8,soup_denovo142_s20,61:G>Y,TDFKAEKGTTEDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDYRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 300/400 (T=289K, U=1.012e8)" +6,soup_denovo197_s20,25:A>E;26:D>K,ASPADPTRETEADRVEAPPGESKVEKGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=186K, U=1.089e8)" +16,soup_denovo144_s20,59:R>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQQPPDKRPADGTVEDSPRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.125e8)" +15,soup_denovo134_s20,58:V>H;62:G>T;63:G>T,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKNKTPPAKTDRAVDDTTVTVAAAPPGHVRRTTVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=216K, U=1.102e8)" +16,soup_denovo144_s20,57:S>G;58:Q>G;59:R>G,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVGGGPPDKRPADGTVEDSPRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 123/400 (T=195K, U=1.155e8)" +21,soup_denovo161_s20,79:A>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTRTTRTADSKTS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.017e8)" +16,soup_denovo144_s20,58:Q>S,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSSRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=220K, U=1.006e8)" +21,soup_denovo161_s20,65:S>T,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATTTTTTRTTRTADSKAS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=292K, U=1.064e8)" +21,soup_denovo161_s20,48:V>Q,GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPQTADPEDRAKAGKDEATSTTTTRTTRTADSKAS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=257K, U=1.059e8)" +22,soup_denovo117_s20,29:A>P,PDRRKTSSPAKDTVAPERDVEKGSSRGPPVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.031e8)" +5,soup_denovo128_s20,37:E>A,SRGDSTRVKRRDTPSKSEDRSPSAREGRSKRVSVVGAPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=184K, U=1.108e8)" +24,soup_denovo45_s20,80:S>C,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSREDVASAAKTGKEGRTDVCDVGTKDC,conservative,"mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=225K, U=1.060e8)" +16,soup_denovo134_s20,56:P>T,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKNKTPPAKTDRAVDDTTVTVAAAPTGVVRRGGVGTVGRAREDAPEDSTG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=216K, U=1.019e8)" +6,soup_denovo20_s20,78:C>K;79:I>N,MIDSVTDSKRKSGAVPKAARSPDKPPIIPSSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTKNN,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=228K, U=1.081e8)" +22,soup_denovo117_s20,35:D>G,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKGEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=244K, U=1.140e8)" +5,soup_denovo128_s20,2:R>Y;75:T>A,SYGDSTRVKRRDTPSKSEDRSPSAREGRSKRVSVVGEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPAEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=192K, U=1.100e8)" +24,soup_denovo45_s20,44:D>Q,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASQAEASTSESSSREDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=207K, U=1.061e8)" +22,soup_denovo117_s20,21:E>G,PDRRKTSSPAKDTVAPERDVGKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 130/400 (T=200K, U=1.047e8)" +16,soup_denovo134_s20,26:S>H,ATDTARPGTDEREKTTSEEVRAEGDHEAAAAKNKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=239K, U=1.019e8)" +18,soup_denovo144_s20,46:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKQASPEGPPVDVSQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.219e8)" +22,soup_denovo117_s20,37:K>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEHTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA,conservative,"mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.080e8)" +24,soup_denovo45_s20,18:G>R,PAVAEPGPAARVKGKKARRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSREDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=182K, U=1.065e8)" +10,soup_denovo197_s20,7:T>K,ASPADPKRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=226K, U=1.290e8)" +23,soup_denovo117_s20,75:V>H,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESHYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.084e8)" +19,soup_denovo144_s20,57:S>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVQQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=216K, U=1.006e8)" +0,soup_denovo40_s20,76:A>E;78:T>E,PVKVKEEDPKGPVSPKSERPKAPRPDTESGEATRRPAGTTSPEKDKEESADEDDSSRVTDGGPTRVAPDVDRGVTEGETV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=265K, U=1.117e8)" +9,soup_denovo142_s20,62:R>G,TDFKAEKGTTGDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGGPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=262K, U=1.051e8)" +6,soup_denovo20_s20,68:D>P;69:A>P,MIDSVTDSKRKSGAVPKAARSPDKPPIIPSSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPPPSPGASSRTCIN,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=249K, U=1.064e8)" +19,soup_denovo144_s20,57:S>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVQQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.098e8)" +17,soup_denovo134_s20,16:T>L,ATDTARPGTDEREKTLSEEVRAEGDSEAAAAKNKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.064e8)" +0,soup_denovo40_s20,22:A>S,PVKVKEEDPKGPVSPKSERPKSPRPDTESGEATRRPAGTTSPEKDKEESADEDDSSRVTDGGPTRVAPDVDRGVTAGTTV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=243K, U=1.005e8)" +10,soup_denovo197_s20,47:E>K,ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTKAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=213K, U=1.023e8)" +9,soup_denovo142_s20,61:G>I,TDFKAEKGTTGDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDIRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=253K, U=1.138e8)" +19,soup_denovo144_s20,46:P>Q;52:P>Q;67:D>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKQASPEGQPVDVSQRPPDKRPAQGTVEDSPRVTKET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.043e8)" +17,soup_denovo134_s20,58:V>H,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKNKTPPAKTDRAVDDTTVTVAAAPPGHVRRGGVGTVGRAREDAPEDSTG,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=245K, U=1.003e8)" +8,soup_denovo128_s20,21:S>A;80:T>A,SRGDSTRVKRRDTPSKSEDRAPSAREGRSKRVSVVGEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=201K, U=1.107e8)" +26,soup_denovo45_s20,80:S>R,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSREDVASAAKTGKEGRTDVCDVGTKDR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=229K, U=1.060e8)" +0,soup_denovo40_s20,22:A>S;23:P>S,PVKVKEEDPKGPVSPKSERPKSSRPDTESGEATRRPAGTTSPEKDKEESADEDDSSRVTDGGPTRVAPDVDRGVTAGTTV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=233K, U=1.054e8)" +9,soup_denovo142_s20,1:T>F,FDFKAEKGTTGDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=224K, U=1.179e8)" +26,soup_denovo45_s20,12:V>S,PAVAEPGPAARSKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSREDVASAAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.001e8)" +8,soup_denovo128_s20,21:S>A;22:P>A,SRGDSTRVKRRDTPSKSEDRAASAREGRSKRVSVVGEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=205K, U=1.008e8)" +10,soup_denovo197_s20,47:E>N;48:A>N,ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTNNPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=182K, U=1.098e8)" +0,soup_denovo40_s20,15:P>S;53:D>H,PVKVKEEDPKGPVSSKSERPKAPRPDTESGEATRRPAGTTSPEKDKEESADEHDSSRVTDGGPTRVAPDVDRGVTAGTTV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=212K, U=1.072e8)" +26,soup_denovo45_s20,61:A>T,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSREDVASTAKTGKEGRTDVCDVGTKDS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.188e8)" +20,soup_denovo144_s20,57:S>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVQQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=239K, U=1.105e8)" +0,soup_denovo40_s20,15:P>E;16:K>E;17:S>E,PVKVKEEDPKGPVSEEEERPKAPRPDTESGEATRRPAGTTSPEKDKEESADEDDSSRVTDGGPTRVAPDVDRGVTAGTTV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=226K, U=1.201e8)" +8,soup_denovo128_s20,22:P>A;36:G>A;37:E>A,SRGDSTRVKRRDTPSKSEDRSASAREGRSKRVSVVAAPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=222K, U=1.001e8)" +10,soup_denovo197_s20,63:T>K;64:T>K,ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVKKEGAPVGDEKVVAPDEA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=202K, U=1.054e8)" +0,soup_denovo40_s20,21:K>S,PVKVKEEDPKGPVSPKSERPSAPRPDTESGEATRRPAGTTSPEKDKEESADEDDSSRVTDGGPTRVAPDVDRGVTAGTTV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=205K, U=1.089e8)" +10,soup_denovo142_s20,3:F>M,TDMKAEKGTTGDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 307/400 (T=260K, U=1.233e8)" +21,soup_denovo144_s20,52:P>Q,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGQPVDVSQRPPDKRPADGTVEDSPRVTKET,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.025e8)" +19,soup_denovo134_s20,55:P>T;56:P>T,ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKNKTPPAKTDRAVDDTTVTVAAATTGVVRRGGVGTVGRAREDAPEDSTG,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=222K, U=1.033e8)" +24,soup_denovo117_s20,50:D>G,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPSSKDEKTHTTSSSREESKGSSSSPGASPRDGPRDKAGDGVGESVYKPGA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=242K, U=1.003e8)" diff --git a/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787375127.h17r2n01.31241.0.v2 b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787375127.h17r2n01.31241.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..d480c72d49684db504be27f6541bf33633bfb3eb --- 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b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787399508.a16r1n01.31924.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a7e8f7a3f419abbe1bfba8124a40096d7ab239bf9ea42f44aea90c8623dcdf9 +size 12954 diff --git a/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787400239.h17r2n01.26638.0.v2 b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787400239.h17r2n01.26638.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..f4c6633c912887569b2f191a0712b265c69aaccc --- /dev/null +++ b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787400239.h17r2n01.26638.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe99bf2aa0ad5836e4e5150cbe99d19b29aed09d6dc51d398127b272543707bf +size 9270 diff --git a/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787400864.h17r2n01.733.0.v2 b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787400864.h17r2n01.733.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..79437571e25e7b4298d9db16a572954f89ada91b --- /dev/null +++ b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787400864.h17r2n01.733.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b23f6ddcd03783f57b88d97154609fd98f519e5bab5c89f6930d7d5e47eac476 +size 6200 diff --git a/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787401126.a16r1n01.17479.0.v2 b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787401126.a16r1n01.17479.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..8d3a013559e766f2128d962d3e2530967604b4fe --- /dev/null +++ b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787401126.a16r1n01.17479.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c1d4e23674be19793ec4668c5cd5c4ef16bb0ecc7de6fbd955806235d9856126 +size 11726 diff --git a/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787402075.h17r2n01.13765.0.v2 b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787402075.h17r2n01.13765.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..345d8fd18f75c2ef3da4d1e3d580b1245fd715a9 --- /dev/null +++ b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787402075.h17r2n01.13765.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a91cacaf6981aa5456b0fd1aa5b90b041101f064a658eea05f13a93e7299682 +size 4358 diff --git a/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787404705.h17r2n01.10962.0.v2 b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787404705.h17r2n01.10962.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..c2b400aaf8333310b15fcddbfb12fef99eb777ad --- /dev/null +++ b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787404705.h17r2n01.10962.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25de48eb7ef58cf010c1ecf7222865077fe8bb159193f18563f42d8dc65e6a2c +size 6200 diff --git a/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787406649.a16r1n01.13167.0.v2 b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787406649.a16r1n01.13167.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..0aee089917d5cb0f4d95aa262d01f36c0eca081c --- /dev/null +++ b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787406649.a16r1n01.13167.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e454e08d0631bc8f359ee19b3575af57b5b02ffd7324b91b0502b6fda2fa816 +size 4972 diff --git a/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787409394.a02r3n11.14378.0.v2 b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787409394.a02r3n11.14378.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..f160191203d3a27457eed35f68c6397edfaf78ef --- /dev/null +++ b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787409394.a02r3n11.14378.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d9c25728b31f7cc5526b25bcbcd37d1a7b03ca90cfb5f3409fefa474ae8f235 +size 78 diff --git a/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787410540.h17r2n01.10752.0.v2 b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787410540.h17r2n01.10752.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..4051c7672c50dec4fe24c6a38062747f932443b4 --- /dev/null +++ b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787410540.h17r2n01.10752.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d0bbed735796c9b0b526c88e2ebc25e777a0e31a913c66c6fc7af0ea192ecd06 +size 78 diff --git a/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787411015.h17r2n01.17003.0.v2 b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787411015.h17r2n01.17003.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..afd91ced3d4ed1dfc6536004dd7ca197d61ff0f1 --- /dev/null +++ b/soup/full20/low/runs/posttrain/tensorboard/events.out.tfevents.1787411015.h17r2n01.17003.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a65f90a06fad5d3f960b92b79d7b2bf745bad47481934c6507c52c1104186c99 +size 78 diff --git a/soup/full20/low/runs/posttrain/train.log b/soup/full20/low/runs/posttrain/train.log new file mode 100644 index 0000000000000000000000000000000000000000..547d015eb80410c261bc4bf75afa328764b59275 --- /dev/null +++ b/soup/full20/low/runs/posttrain/train.log @@ -0,0 +1,5515 @@ +[2026-08-22 13:02:47,022] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_02/denovo153_s20.cif +[2026-08-22 13:02:47,022] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_00/denovo119_s20.cif +[2026-08-22 13:02:47,028] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_01/denovo112_s20.cif +[2026-08-22 13:02:47,030] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DEAGPGKSVETTTAVAPAEPSADVDPEESV... n_res=80 +[2026-08-22 13:02:47,030] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: RVVGVRAPTADKASTSGGDGVGKDPSDSTR... n_res=80 +[2026-08-22 13:02:47,035] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: EDPDPETPVSETRTSDDVSSAVSEGSKVSS... n_res=80 +[2026-08-22 13:02:47,037] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_03/denovo169_s20.cif +[2026-08-22 13:02:47,045] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: PSDDDTKARADSTESTERSEDGKGDRSEPA... n_res=80 +[2026-08-22 13:02:47,052] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:02:47,052] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:02:47,053] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:02:47,053] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:02:47,053] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:02:47,054] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:02:47,058] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:02:47,058] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:05:23,557] [INFO] [train_post.py:841] Quick-check passed: U=-1319640.4 kcal/mol, initiating dual-path exploration +[2026-08-22 13:05:28,212] [INFO] [train_post.py:841] Quick-check passed: U=-1310060.8 kcal/mol, initiating dual-path exploration +[2026-08-22 13:05:31,364] [INFO] [train_post.py:841] Quick-check passed: U=-1384980.2 kcal/mol, initiating dual-path exploration +[2026-08-22 13:05:36,916] [INFO] [train_post.py:841] Quick-check passed: U=-1330324.8 kcal/mol, initiating dual-path exploration +[2026-08-22 13:08:15,957] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.191 +[2026-08-22 13:08:20,427] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.218 +[2026-08-22 13:08:29,326] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.214 +[2026-08-22 13:08:37,490] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.234 +[2026-08-22 13:11:13,767] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_00/denovo125_s20.cif +[2026-08-22 13:11:13,774] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: RETDDDGEKARRAVGDSSAPSEPEADTSSV... n_res=80 +[2026-08-22 13:11:13,788] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:11:13,788] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:12:09,611] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 315.22293269634247, 0.0) +[2026-08-22 13:13:12,472] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:13:12,513] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=PSDDDTKARADSTESTERSE | 452s +[2026-08-22 13:13:13,272] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 13:13:22,264] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:13:22,668] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:P>I;53:K>I +[2026-08-22 13:13:50,834] [INFO] [train_post.py:841] Quick-check passed: U=-1279955.4 kcal/mol, initiating dual-path exploration +[2026-08-22 13:14:42,524] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:15:13,625] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=223K, U=1.144e8) +[2026-08-22 13:15:14,012] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:S>V +[2026-08-22 13:15:24,411] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 300.9841183125973, 0.0) +[2026-08-22 13:16:02,704] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:16:40,497] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:16:40,895] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:G>S;75:A>S +[2026-08-22 13:16:44,386] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.135 +[2026-08-22 13:17:22,726] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 269.1105063520372, 0.0) +[2026-08-22 13:17:30,770] [INFO] [train_post.py:710] Survivor mutant: EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPRKVATPATGTESDAGPADSPGPKSGRDAE (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo112_s20_ep000_0_20.npz +[2026-08-22 13:17:31,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:S>V;61:T>V +[2026-08-22 13:18:33,350] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=219K, U=1.042e8) +[2026-08-22 13:18:33,749] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:G>S +[2026-08-22 13:18:40,916] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:18:41,282] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:S>D;54:R>D +[2026-08-22 13:19:21,255] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=232K, U=1.007e8) +[2026-08-22 13:19:21,637] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:G>I;77:R>N +[2026-08-22 13:20:25,301] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=213K, U=1.176e8) +[2026-08-22 13:20:25,700] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:V>S +[2026-08-22 13:20:32,374] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 301.3168091401458, 0.0) +[2026-08-22 13:20:42,418] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=216K, U=1.089e8) +[2026-08-22 13:20:42,786] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:S>D +[2026-08-22 13:21:18,107] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=243K, U=1.007e8) +[2026-08-22 13:21:18,504] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:S>K;64:D>K;76:G>K +[2026-08-22 13:21:43,091] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:21:43,450] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:S>M;76:V>Q +[2026-08-22 13:22:08,002] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=226K, U=1.048e8) +[2026-08-22 13:22:08,400] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:T>S;56:G>S +[2026-08-22 13:22:27,929] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=193K, U=1.019e8) +[2026-08-22 13:22:27,929] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['27:S>D'] +[2026-08-22 13:22:28,300] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:T>D;49:T>D +[2026-08-22 13:22:45,214] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_04/denovo102_s20.cif +[2026-08-22 13:22:45,216] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_06/denovo0_s20.cif +[2026-08-22 13:22:45,217] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_07/denovo124_s20.cif +[2026-08-22 13:22:45,222] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_05/denovo121_s20.cif +[2026-08-22 13:22:45,225] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GREGEDEEDEEKPTGDKVSRPRASPDSKTD... n_res=80 +[2026-08-22 13:22:45,225] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DPKREDDRGDDTSAVSTGDAKDGGARTRPK... n_res=80 +[2026-08-22 13:22:45,225] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: TAKTRVVKKGKSKRVTKKGVVPGAVAETKP... n_res=80 +[2026-08-22 13:22:45,229] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: KGKKPREPTEGPDRPAGPDSEPKVTKSSSS... n_res=80 +[2026-08-22 13:22:45,279] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:22:45,279] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:22:45,279] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:22:45,279] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:22:45,279] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:22:45,279] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:22:45,279] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:22:45,279] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:23:49,551] [INFO] [train_post.py:710] Survivor mutant: RETDDDGEKARRAVGDSSAPSEPEADTSMVTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo125_s20_ep000_0_20.npz +[2026-08-22 13:23:49,921] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:G>M +[2026-08-22 13:24:03,097] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=181K, U=1.058e8) +[2026-08-22 13:24:03,464] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:P>L;54:R>D +[2026-08-22 13:24:18,068] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=228K, U=1.129e8) +[2026-08-22 13:24:18,464] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:G>S;21:V>S +[2026-08-22 13:24:21,440] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 273/400 (T=297K, U=1.022e8) +[2026-08-22 13:24:21,832] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:R>I +[2026-08-22 13:25:25,987] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=207K, U=1.040e8) +[2026-08-22 13:25:26,350] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:G>M +[2026-08-22 13:25:27,728] [INFO] [train_post.py:841] Quick-check passed: U=-1337686.4 kcal/mol, initiating dual-path exploration +[2026-08-22 13:25:29,936] [INFO] [train_post.py:841] Quick-check passed: U=-1320570.4 kcal/mol, initiating dual-path exploration +[2026-08-22 13:25:47,094] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=204K, U=1.045e8) +[2026-08-22 13:25:47,099] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['21:V>S'] +[2026-08-22 13:25:47,494] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:E>S +[2026-08-22 13:25:48,376] [INFO] [train_post.py:841] Quick-check passed: U=-1309548.6 kcal/mol, initiating dual-path exploration +[2026-08-22 13:25:48,466] [INFO] [train_post.py:841] Quick-check passed: U=-1396713.6 kcal/mol, initiating dual-path exploration +[2026-08-22 13:26:16,365] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=232K, U=1.147e8) +[2026-08-22 13:26:16,370] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['54:R>D'] +[2026-08-22 13:26:16,739] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:E>D;29:P>D;49:T>D +[2026-08-22 13:26:33,987] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=256K, U=1.210e8) +[2026-08-22 13:26:34,393] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:P>I +[2026-08-22 13:27:09,608] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=219K, U=1.035e8) +[2026-08-22 13:27:09,970] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:G>M +[2026-08-22 13:27:37,438] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=216K, U=1.055e8) +[2026-08-22 13:27:37,834] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:R>D +[2026-08-22 13:28:13,349] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=204K, U=1.022e8) +[2026-08-22 13:28:13,349] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['49:T>D'] +[2026-08-22 13:28:13,350] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 27:S>D +[2026-08-22 13:28:13,716] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:A>D +[2026-08-22 13:28:21,701] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.277 +[2026-08-22 13:28:22,015] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.254 +[2026-08-22 13:28:56,209] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.241 +[2026-08-22 13:28:59,392] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.253 +[2026-08-22 13:29:03,887] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=273K, U=1.102e8) +[2026-08-22 13:29:03,894] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['51:P>I'] +[2026-08-22 13:29:03,895] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:P>I;52:R>I;53:K>V +[2026-08-22 13:29:04,250] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:29:04,254] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: EDPDPETPVSETRTSDDVSS... (n_res=80) +[2026-08-22 13:29:04,268] [INFO] [pseudo_labels.py:75] 伪标签回流: 2 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 16 条） +[2026-08-22 13:29:04,271] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=EDPDPETPVSETRTSDDVSS | 1417s +[2026-08-22 13:29:05,096] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 13:29:22,907] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=208K, U=1.194e8) +[2026-08-22 13:29:23,300] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:R>E +[2026-08-22 13:29:37,754] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 303/400 (T=301K, U=1.112e8) +[2026-08-22 13:29:38,121] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:G>M +[2026-08-22 13:30:58,385] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 304/400 (T=269K, U=1.060e8) +[2026-08-22 13:30:58,528] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=195K, U=1.086e8) +[2026-08-22 13:30:58,545] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=RVVGVRAPTADKASTSGGDG | 1524s +[2026-08-22 13:30:58,744] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:D>F;12:S>F;17:E>F +[2026-08-22 13:30:59,152] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 13:31:36,604] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=244K, U=1.148e8) +[2026-08-22 13:31:36,604] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['15:G>M'] +[2026-08-22 13:31:36,969] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:G>M +[2026-08-22 13:32:24,913] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:32:24,958] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=DPKREDDRGDDTSAVSTGDA | 414s +[2026-08-22 13:32:25,874] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 13:32:42,126] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_07/denovo141_s20.cif +[2026-08-22 13:32:42,134] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: KPVSEAVDDAKVVSGTVTTEKRVPEAKSGE... n_res=80 +[2026-08-22 13:32:42,152] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:32:42,152] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:32:55,059] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=206K, U=1.116e8) +[2026-08-22 13:33:04,021] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.796986192464828, 310.0989435315132, 0.0) +[2026-08-22 13:33:14,696] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 310.02694910764694, 0.0) +[2026-08-22 13:33:18,059] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 311.79738143086433, 0.0) +[2026-08-22 13:33:35,339] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=241K, U=1.005e8) +[2026-08-22 13:33:35,350] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['32:G>M'] +[2026-08-22 13:33:35,713] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:T>M;33:G>M +[2026-08-22 13:34:15,716] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:34:25,391] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:34:25,802] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:R>I;53:K>V +[2026-08-22 13:34:34,819] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:34:35,196] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:T>Q;79:V>Q +[2026-08-22 13:34:40,113] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:34:40,507] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>Q;72:P>F +[2026-08-22 13:35:05,187] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 291.77621352672577, 0.0) +[2026-08-22 13:35:23,456] [INFO] [train_post.py:841] Quick-check passed: U=-1323120.9 kcal/mol, initiating dual-path exploration +[2026-08-22 13:35:34,703] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:36:08,670] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 301/400 (T=301K, U=1.139e8) +[2026-08-22 13:36:08,670] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['33:G>M'] +[2026-08-22 13:36:09,038] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:V>L +[2026-08-22 13:36:20,294] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 285.0840818285942, 0.0) +[2026-08-22 13:36:23,136] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:36:23,530] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:D>S +[2026-08-22 13:36:29,883] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=212K, U=1.094e8) +[2026-08-22 13:36:30,271] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:P>Q +[2026-08-22 13:36:33,567] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=239K, U=1.006e8) +[2026-08-22 13:36:34,007] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:R>I +[2026-08-22 13:36:48,430] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=240K, U=1.104e8) +[2026-08-22 13:36:48,826] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:G>F +[2026-08-22 13:36:56,415] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:37:04,120] [ERROR] [train_post.py:1031] [ep 7] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:37:33,925] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:37:34,311] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:K>E;79:S>E +[2026-08-22 13:37:49,908] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=197K, U=1.161e8) +[2026-08-22 13:37:50,306] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:G>S +[2026-08-22 13:38:12,413] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=227K, U=1.156e8) +[2026-08-22 13:38:12,413] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['52:R>I'] +[2026-08-22 13:38:12,812] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:T>V;62:E>V +[2026-08-22 13:38:18,080] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.245 +[2026-08-22 13:38:18,463] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=211K, U=1.045e8) +[2026-08-22 13:38:18,802] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:38:18,813] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RETDDDGEKARRAVGDSSAP... (n_res=80) +[2026-08-22 13:38:18,832] [INFO] [pseudo_labels.py:75] 伪标签回流: 2 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 16 条） +[2026-08-22 13:38:18,835] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=RETDDDGEKARRAVGDSSAP | 1465s +[2026-08-22 13:38:19,636] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 13:38:29,703] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=214K, U=1.114e8) +[2026-08-22 13:38:30,085] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>G +[2026-08-22 13:38:38,896] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=213K, U=1.008e8) +[2026-08-22 13:38:39,280] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:R>H +[2026-08-22 13:39:09,312] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=191K, U=1.007e8) +[2026-08-22 13:39:09,703] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:S>K +[2026-08-22 13:39:43,028] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=197K, U=1.109e8) +[2026-08-22 13:39:43,036] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['22:G>S'] +[2026-08-22 13:39:43,040] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:V>S;50:A>S;51:K>S +[2026-08-22 13:39:43,435] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:S>I;77:T>I +[2026-08-22 13:39:51,601] [ERROR] [train_post.py:1031] [ep 8] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:40:00,509] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=226K, U=1.049e8) +[2026-08-22 13:40:00,509] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['61:T>V'] +[2026-08-22 13:40:00,945] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:G>N +[2026-08-22 13:40:55,216] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_0_20.npz +[2026-08-22 13:40:55,517] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=259K, U=1.017e8) +[2026-08-22 13:40:55,591] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:G>Q;55:P>Q;56:E>Q +[2026-08-22 13:40:55,988] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:P>K;6:R>K;60:R>H +[2026-08-22 13:41:34,520] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=213K, U=1.064e8) +[2026-08-22 13:41:34,914] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:R>E;47:K>E +[2026-08-22 13:41:49,819] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=201K, U=1.116e8) +[2026-08-22 13:41:50,224] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:E>F;79:V>F;80:V>F +[2026-08-22 13:42:11,677] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:42:11,732] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=KPVSEAVDDAKVVSGTVTTE | 405s +[2026-08-22 13:42:12,633] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 13:42:13,800] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 299.93068554997444, 0.0) +[2026-08-22 13:42:20,308] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=281K, U=1.063e8) +[2026-08-22 13:42:20,706] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:V>G +[2026-08-22 13:42:40,257] [ERROR] [train_post.py:1031] [ep 9] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:43:15,252] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=210K, U=1.140e8) +[2026-08-22 13:43:15,258] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['47:K>E'] +[2026-08-22 13:43:15,674] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:G>K;32:A>K +[2026-08-22 13:43:21,600] [INFO] [train_post.py:710] Survivor mutant: KGKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS (steps=20, Q=0.70, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo121_s20_ep000_0_20.npz +[2026-08-22 13:43:21,989] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:E>F;46:K>F;47:T>F +[2026-08-22 13:43:24,826] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:43:24,834] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:G>M;32:G>M;33:G>M +[2026-08-22 13:43:24,834] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:G>M +[2026-08-22 13:43:24,835] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 15:G>M +[2026-08-22 13:43:25,200] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>M +[2026-08-22 13:43:38,632] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:43:54,340] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=199K, U=1.046e8) +[2026-08-22 13:43:54,745] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:D>S +[2026-08-22 13:44:04,953] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTQQQGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_1_20.npz +[2026-08-22 13:44:05,332] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:P>Q;56:E>Q;64:K>Q +[2026-08-22 13:44:09,413] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=246K, U=1.016e8) +[2026-08-22 13:44:09,437] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:R>I;77:R>I +[2026-08-22 13:44:09,836] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:D>G +[2026-08-22 13:44:57,493] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:45:22,006] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=236K, U=1.064e8) +[2026-08-22 13:45:22,011] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:K>E;48:V>E;65:T>E +[2026-08-22 13:45:22,408] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:T>E +[2026-08-22 13:45:25,242] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=240K, U=1.226e8) +[2026-08-22 13:45:25,266] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:G>M +[2026-08-22 13:45:25,266] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 7:G>M;32:G>M +[2026-08-22 13:45:25,632] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>M +[2026-08-22 13:45:39,901] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=245K, U=1.105e8) +[2026-08-22 13:45:40,294] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>F +[2026-08-22 13:45:56,483] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=224K, U=1.059e8) +[2026-08-22 13:45:56,879] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:D>S;20:G>S +[2026-08-22 13:46:10,176] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=227K, U=1.217e8) +[2026-08-22 13:46:10,181] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['55:P>Q'] +[2026-08-22 13:46:10,560] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:S>G +[2026-08-22 13:46:16,364] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:46:25,176] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=276K, U=1.012e8) +[2026-08-22 13:46:25,189] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:P>I;52:R>I +[2026-08-22 13:46:32,371] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_07/denovo168_s20.cif +[2026-08-22 13:46:32,381] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: KDEGVGPSTDDETSSGKVVKDASPREVVVD... n_res=80 +[2026-08-22 13:46:32,396] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:46:32,396] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:46:40,351] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_01/denovo130_s20.cif +[2026-08-22 13:46:40,362] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: VAARVVVPTGVVTSTRAGGAETDAPAVTGV... n_res=80 +[2026-08-22 13:46:40,378] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:46:40,378] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:46:46,025] [ERROR] [train_post.py:1031] [ep 10] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:46:46,093] [INFO] [train_post.py:1185] [ep 10] alpha=0.994 buffer=220 | wt=PSDDDTKARADSTESTERSE | 2466s +[2026-08-22 13:46:46,548] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 13:46:53,676] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=183K, U=1.057e8) +[2026-08-22 13:46:53,686] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:K>E;48:V>E;80:T>E +[2026-08-22 13:46:54,066] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:G>K +[2026-08-22 13:47:04,525] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=212K, U=1.053e8) +[2026-08-22 13:47:41,235] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=221K, U=1.125e8) +[2026-08-22 13:47:41,235] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['19:D>S', '20:G>S'] +[2026-08-22 13:47:46,948] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=228K, U=1.180e8) +[2026-08-22 13:47:47,348] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:E>F +[2026-08-22 13:48:07,748] [ERROR] [train_post.py:1031] [ep 11] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:48:24,799] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=182K, U=1.297e8) +[2026-08-22 13:48:24,825] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=GREGEDEEDEEKPTGDKVSR | 1371s +[2026-08-22 13:48:25,502] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 13:48:34,435] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=257K, U=1.000e8) +[2026-08-22 13:48:34,810] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>G +[2026-08-22 13:49:12,774] [INFO] [train_post.py:841] Quick-check passed: U=-1297822.5 kcal/mol, initiating dual-path exploration +[2026-08-22 13:49:28,432] [ERROR] [train_post.py:1031] [ep 12] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:49:29,520] [INFO] [train_post.py:841] Quick-check passed: U=-1413378.9 kcal/mol, initiating dual-path exploration +[2026-08-22 13:49:48,196] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=201K, U=1.038e8) +[2026-08-22 13:49:48,576] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:D>N +[2026-08-22 13:50:48,070] [ERROR] [train_post.py:1031] [ep 13] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:51:00,951] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 279.6371947526932, 0.0) +[2026-08-22 13:51:10,616] [INFO] [train_post.py:710] Survivor mutant: TGKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.59, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_2_20.npz +[2026-08-22 13:51:11,005] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:S>Q;42:V>Q +[2026-08-22 13:51:43,820] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=211K, U=1.256e8) +[2026-08-22 13:51:44,164] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:51:44,181] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KGKKKKEPTEGPDRPAGPDS... (n_res=80) +[2026-08-22 13:51:44,273] [INFO] [pseudo_labels.py:75] 伪标签回流: 6 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 48 条） +[2026-08-22 13:51:44,276] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=KGKKKKEPTEGPDRPAGPDS | 1552s +[2026-08-22 13:51:45,100] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 13:51:46,919] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 284.44249799847603, 0.0) +[2026-08-22 13:52:05,566] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.232 +[2026-08-22 13:52:07,688] [ERROR] [train_post.py:1031] [ep 14] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:52:12,150] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:52:12,510] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>M +[2026-08-22 13:52:42,819] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.284 +[2026-08-22 13:53:02,304] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:53:02,686] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:T>Y +[2026-08-22 13:53:29,975] [ERROR] [train_post.py:1031] [ep 15] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:53:36,324] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRQQKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_3_20.npz +[2026-08-22 13:53:36,673] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 13:53:36,676] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 13:53:36,693] [INFO] [pseudo_labels.py:75] 伪标签回流: 7 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 56 条） +[2026-08-22 13:53:36,696] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=TAKTRVVKKGKSKRVTKKGV | 1665s +[2026-08-22 13:53:37,503] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 13:54:13,731] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=211K, U=1.005e8) +[2026-08-22 13:54:13,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:G>M +[2026-08-22 13:54:13,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:G>M +[2026-08-22 13:54:13,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 15:G>M +[2026-08-22 13:54:13,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:G>M;68:E>M +[2026-08-22 13:54:14,232] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:T>M +[2026-08-22 13:54:48,272] [ERROR] [train_post.py:1031] [ep 16] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:55:22,057] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=246K, U=1.088e8) +[2026-08-22 13:55:22,057] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:D>S +[2026-08-22 13:55:22,058] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:V>S;22:G>S +[2026-08-22 13:55:22,058] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:V>S;50:A>S;51:K>S +[2026-08-22 13:55:22,449] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:D>H;79:V>H;80:V>H +[2026-08-22 13:55:56,396] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 317.1643661558628, 0.0) +[2026-08-22 13:56:06,777] [ERROR] [train_post.py:1031] [ep 17] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 13:56:07,577] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=210K, U=1.032e8) +[2026-08-22 13:56:07,577] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['31:T>M'] +[2026-08-22 13:56:07,578] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 15:G>M +[2026-08-22 13:56:22,340] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_03/denovo174_s20.cif +[2026-08-22 13:56:22,347] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GATDEDGAGKTADKEAPRPVTAKVTPSDAP... n_res=80 +[2026-08-22 13:56:22,363] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 13:56:22,363] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 13:57:02,851] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=190K, U=1.038e8) +[2026-08-22 13:57:03,243] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:S>Q +[2026-08-22 13:57:16,268] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:57:16,684] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>N;71:A>F;72:P>F +[2026-08-22 13:57:57,125] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.897945076227188, 306.4631485044956, 0.0) +[2026-08-22 13:59:16,908] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 13:59:17,275] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:V>Q +[2026-08-22 13:59:19,956] [INFO] [train_post.py:841] Quick-check passed: U=-1395618.6 kcal/mol, initiating dual-path exploration +[2026-08-22 13:59:35,124] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=265K, U=1.046e8) +[2026-08-22 13:59:35,131] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['72:P>F'] +[2026-08-22 13:59:35,555] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:G>F +[2026-08-22 13:59:39,230] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.279120594263077, 287.4130029976368, 0.0) +[2026-08-22 13:59:58,518] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 286/400 (T=276K, U=1.053e8) +[2026-08-22 13:59:58,913] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:S>P;56:G>P +[2026-08-22 14:00:50,338] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:00:50,744] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:P>N;58:R>N +[2026-08-22 14:01:22,515] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=210K, U=1.043e8) +[2026-08-22 14:01:22,520] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['79:V>Q'] +[2026-08-22 14:01:22,538] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:P>Q +[2026-08-22 14:01:22,912] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:V>Q;43:K>Q +[2026-08-22 14:01:42,591] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.090131759643555, 296.07673248648643, 0.0) +[2026-08-22 14:01:45,609] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=212K, U=1.071e8) +[2026-08-22 14:01:46,011] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>P +[2026-08-22 14:02:02,970] [INFO] [train_post.py:710] Survivor mutant: KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS (steps=20, Q=0.56, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo121_s20_ep001_0_20.npz +[2026-08-22 14:02:03,354] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:R>H;66:V>H;67:D>H +[2026-08-22 14:02:29,607] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.235 +[2026-08-22 14:02:33,827] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=212K, U=1.178e8) +[2026-08-22 14:02:34,226] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>K +[2026-08-22 14:03:04,209] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:03:04,599] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:D>C +[2026-08-22 14:03:44,258] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=215K, U=1.056e8) +[2026-08-22 14:03:46,406] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRRSQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep001_0_20.npz +[2026-08-22 14:03:46,792] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>G +[2026-08-22 14:03:52,163] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 283.83300372958183, 0.0) +[2026-08-22 14:04:13,849] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=205K, U=1.090e8) +[2026-08-22 14:04:14,266] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:V>N;57:P>N +[2026-08-22 14:04:28,652] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_09/denovo136_s20.cif +[2026-08-22 14:04:28,662] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_08/denovo100_s20.cif +[2026-08-22 14:04:28,662] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: EAADVSGAKSEDVKKGSRPDTGGRAAPGDS... n_res=80 +[2026-08-22 14:04:28,669] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: PVGKGGPDVTGDDGGPDEDVGAKKTPTKVK... n_res=80 +[2026-08-22 14:04:28,892] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 14:04:28,892] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 14:04:28,892] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 14:04:28,892] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 14:04:29,705] [INFO] [train_post.py:710] Survivor mutant: KGKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVHTKEHDHHKTVAPETAVTTPS (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo121_s20_ep001_1_20.npz +[2026-08-22 14:04:30,094] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:V>K +[2026-08-22 14:05:00,546] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=210K, U=1.020e8) +[2026-08-22 14:05:00,956] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:K>C +[2026-08-22 14:05:08,140] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:05:08,146] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:D>S +[2026-08-22 14:05:08,562] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:G>H +[2026-08-22 14:06:03,750] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=247K, U=1.098e8) +[2026-08-22 14:06:04,134] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:G>Q;42:V>Q +[2026-08-22 14:06:25,079] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep000_0_20.npz +[2026-08-22 14:06:25,486] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>R;2:A>R +[2026-08-22 14:06:30,802] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=190K, U=1.028e8) +[2026-08-22 14:06:31,197] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:G>Y +[2026-08-22 14:06:33,490] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=223K, U=1.091e8) +[2026-08-22 14:06:33,898] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:V>F;52:T>F +[2026-08-22 14:06:38,431] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=191K, U=1.127e8) +[2026-08-22 14:06:38,818] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:K>S +[2026-08-22 14:07:01,795] [INFO] [train_post.py:841] Quick-check passed: U=-1267678.6 kcal/mol, initiating dual-path exploration +[2026-08-22 14:07:16,393] [INFO] [train_post.py:841] Quick-check passed: U=-1359168.5 kcal/mol, initiating dual-path exploration +[2026-08-22 14:08:13,589] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=217K, U=1.116e8) +[2026-08-22 14:08:13,987] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:P>L;63:A>N;64:S>N +[2026-08-22 14:08:28,580] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTRRSQKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep001_1_20.npz +[2026-08-22 14:08:28,957] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:K>G +[2026-08-22 14:08:40,059] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=247K, U=1.099e8) +[2026-08-22 14:08:40,472] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:D>N +[2026-08-22 14:08:56,810] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=243K, U=1.143e8) +[2026-08-22 14:08:57,198] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:T>P +[2026-08-22 14:09:03,537] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=242K, U=1.018e8) +[2026-08-22 14:09:03,947] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:D>C +[2026-08-22 14:09:46,441] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.279 +[2026-08-22 14:09:53,677] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 305.19385324418545, 0.0) +[2026-08-22 14:10:16,381] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.293 +[2026-08-22 14:10:21,903] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=245K, U=1.035e8) +[2026-08-22 14:10:22,321] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:P>N +[2026-08-22 14:10:31,129] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=242K, U=1.109e8) +[2026-08-22 14:10:31,495] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:10:31,518] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KFKKKKEPTEGPDRPAGPDS... (n_res=80) +[2026-08-22 14:10:31,557] [INFO] [pseudo_labels.py:75] 伪标签回流: 12 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 96 条） +[2026-08-22 14:10:43,195] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=244K, U=1.077e8) +[2026-08-22 14:10:43,196] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:G>F;55:P>Q;80:K>Q +[2026-08-22 14:10:43,573] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:E>Q +[2026-08-22 14:10:53,321] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=212K, U=1.054e8) +[2026-08-22 14:10:53,735] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:E>S;53:V>S;54:T>S +[2026-08-22 14:10:57,611] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.794508099555969, 330.0, 0.0) +[2026-08-22 14:11:06,231] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=223K, U=1.237e8) +[2026-08-22 14:11:06,626] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:P>Y;59:G>Y;60:G>Y +[2026-08-22 14:11:14,163] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:11:14,530] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:G>C +[2026-08-22 14:12:04,996] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=212K, U=1.016e8) +[2026-08-22 14:12:04,997] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['57:P>N'] +[2026-08-22 14:12:05,414] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:G>L;37:V>M;38:R>P +[2026-08-22 14:12:11,480] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:12:11,885] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:S>E;80:T>E +[2026-08-22 14:12:38,629] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=214K, U=1.022e8) +[2026-08-22 14:12:38,634] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['52:E>S', '54:T>S'] +[2026-08-22 14:12:39,008] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:K>S +[2026-08-22 14:12:57,376] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=206K, U=1.112e8) +[2026-08-22 14:12:57,381] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['59:G>Y'] +[2026-08-22 14:12:57,792] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:V>R;19:V>R;20:K>R +[2026-08-22 14:13:18,945] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRRSVKEPDTGGRTTTGPQGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep001_2_20.npz +[2026-08-22 14:13:19,290] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:13:19,302] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 14:13:19,320] [INFO] [pseudo_labels.py:75] 伪标签回流: 13 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 104 条） +[2026-08-22 14:13:30,881] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep000_0_20.npz +[2026-08-22 14:13:31,248] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:P>K +[2026-08-22 14:13:52,800] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.136e8) +[2026-08-22 14:13:53,200] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:G>K +[2026-08-22 14:14:17,844] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:14:17,889] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=EAADVSGAKSEDVKKGSRPD | 418s +[2026-08-22 14:14:19,096] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 14:14:20,219] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDLMPGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep000_1_20.npz +[2026-08-22 14:14:20,232] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:P>N +[2026-08-22 14:14:20,587] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:14:20,605] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 14:14:20,888] [INFO] [pseudo_labels.py:75] 伪标签回流: 15 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 120 条） +[2026-08-22 14:14:20,890] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=VAARVVVPTGVVTSTRAGGA | 1504s +[2026-08-22 14:14:21,665] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 14:14:42,771] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=221K, U=1.085e8) +[2026-08-22 14:14:42,772] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['51:K>S'] +[2026-08-22 14:14:43,212] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:G>Y;58:E>Y;59:R>Y +[2026-08-22 14:14:43,667] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 312.899946808815, 0.0) +[2026-08-22 14:15:31,029] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=223K, U=1.041e8) +[2026-08-22 14:15:31,425] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:D>C;62:K>R;63:D>C +[2026-08-22 14:15:45,816] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:15:54,242] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDKAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep000_1_20.npz +[2026-08-22 14:15:54,608] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>R +[2026-08-22 14:16:02,476] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:16:02,865] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:R>H +[2026-08-22 14:16:19,290] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.004e8) +[2026-08-22 14:16:19,700] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:K>E +[2026-08-22 14:16:51,027] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=230K, U=1.258e8) +[2026-08-22 14:17:06,930] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:17:19,619] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.6032321453094482, 312.75271624326706, 0.0) +[2026-08-22 14:17:35,019] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.220996260643005, 314.48888951539993, 0.0) +[2026-08-22 14:17:45,217] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=201K, U=1.024e8) +[2026-08-22 14:17:45,619] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:G>K;32:A>G;33:V>K +[2026-08-22 14:17:47,820] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=242K, U=1.051e8) +[2026-08-22 14:17:47,821] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['61:D>C', '63:D>C'] +[2026-08-22 14:17:48,242] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:T>K +[2026-08-22 14:17:59,619] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=225K, U=1.097e8) +[2026-08-22 14:17:59,619] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['64:R>H'] +[2026-08-22 14:18:00,069] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>Q;5:K>Q;61:T>F +[2026-08-22 14:18:25,107] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep000_2_20.npz +[2026-08-22 14:18:25,471] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:G>C +[2026-08-22 14:18:25,890] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:18:30,059] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:18:30,430] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:V>T +[2026-08-22 14:18:33,433] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:18:56,497] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:18:56,876] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:G>Q;41:S>Q +[2026-08-22 14:19:37,812] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 14:19:48,401] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=211K, U=1.123e8) +[2026-08-22 14:19:48,407] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['4:K>Q'] +[2026-08-22 14:19:48,787] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:V>H +[2026-08-22 14:20:02,984] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=297K, U=1.064e8) +[2026-08-22 14:20:03,377] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:G>K +[2026-08-22 14:20:11,364] [INFO] [train_post.py:710] Survivor mutant: KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRKASKTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo168_s20_ep000_0_20.npz +[2026-08-22 14:20:11,707] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:20:11,725] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KDEGVGPSTDDETSSGKVVK... (n_res=80) +[2026-08-22 14:20:11,999] [INFO] [pseudo_labels.py:75] 伪标签回流: 18 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 144 条） +[2026-08-22 14:20:12,003] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=KDEGVGPSTDDETSSGKVVK | 1839s +[2026-08-22 14:20:12,682] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 14:20:18,806] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=229K, U=1.124e8) +[2026-08-22 14:20:19,186] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>Q;71:E>Q +[2026-08-22 14:20:37,971] [INFO] [train_post.py:710] Survivor mutant: PTGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep000_0_20.npz +[2026-08-22 14:20:38,342] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>I +[2026-08-22 14:20:53,450] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:20:53,454] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:D>S +[2026-08-22 14:20:53,454] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 15:T>S;21:V>S;22:G>S +[2026-08-22 14:20:53,455] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:K>S +[2026-08-22 14:20:53,831] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:V>E +[2026-08-22 14:21:21,083] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTRRQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep002_0_20.npz +[2026-08-22 14:21:21,456] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:E>Q +[2026-08-22 14:21:21,546] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=189K, U=1.062e8) +[2026-08-22 14:21:21,944] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:D>H;66:V>H;67:D>H +[2026-08-22 14:21:35,836] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_09/denovo138_s20.cif +[2026-08-22 14:21:35,846] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DGAKTDDVESSGAAPTGSGDGSKDAPSSEP... n_res=80 +[2026-08-22 14:21:35,862] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 14:21:35,862] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 14:21:53,005] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.851261228322983, 297.16959515213966, 0.0) +[2026-08-22 14:22:28,218] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=238K, U=1.071e8) +[2026-08-22 14:22:29,421] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:G>T +[2026-08-22 14:22:41,156] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 269/400 (T=307K, U=1.117e8) +[2026-08-22 14:22:41,161] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['72:G>K'] +[2026-08-22 14:22:41,562] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:S>K +[2026-08-22 14:22:52,724] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.038e8) +[2026-08-22 14:22:53,121] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:E>Y +[2026-08-22 14:23:03,617] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:23:04,043] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:G>L;37:V>L +[2026-08-22 14:23:12,990] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 291/400 (T=300K, U=1.071e8) +[2026-08-22 14:23:13,358] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>R +[2026-08-22 14:23:32,485] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=243K, U=1.117e8) +[2026-08-22 14:23:32,492] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['66:V>H'] +[2026-08-22 14:23:32,890] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:R>F +[2026-08-22 14:23:55,369] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRRSQQEPDTGGRTTTGPQGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep002_1_20.npz +[2026-08-22 14:23:55,742] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:R>Q;41:S>Q +[2026-08-22 14:24:04,894] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=223K, U=1.116e8) +[2026-08-22 14:24:05,287] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>I +[2026-08-22 14:24:27,025] [INFO] [train_post.py:841] Quick-check passed: U=-1372059.2 kcal/mol, initiating dual-path exploration +[2026-08-22 14:24:37,340] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=187K, U=1.149e8) +[2026-08-22 14:24:37,344] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['58:E>Y'] +[2026-08-22 14:24:37,356] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:E>S;53:V>S;61:D>S +[2026-08-22 14:24:37,738] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:V>S +[2026-08-22 14:24:53,109] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=267K, U=1.027e8) +[2026-08-22 14:24:53,514] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:A>K +[2026-08-22 14:25:12,887] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=231K, U=1.033e8) +[2026-08-22 14:25:13,300] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>K;62:P>K +[2026-08-22 14:25:35,906] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT +[2026-08-22 14:25:36,265] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>R +[2026-08-22 14:25:37,761] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=238K, U=1.057e8) +[2026-08-22 14:26:03,526] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=252K, U=1.012e8) +[2026-08-22 14:26:03,936] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:D>T +[2026-08-22 14:26:19,454] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTGRKARTRQQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep002_2_20.npz +[2026-08-22 14:26:19,830] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:S>Q +[2026-08-22 14:26:30,841] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.065e8) +[2026-08-22 14:26:30,846] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['53:V>S'] +[2026-08-22 14:27:21,154] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVDKSRDKDV (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep001_0_20.npz +[2026-08-22 14:27:21,549] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:N>G +[2026-08-22 14:27:28,616] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 277/400 (T=313K, U=1.036e8) +[2026-08-22 14:27:29,031] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:A>K +[2026-08-22 14:27:31,506] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=221K, U=1.005e8) +[2026-08-22 14:27:31,922] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:P>Q +[2026-08-22 14:27:32,357] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.244 +[2026-08-22 14:27:44,838] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=400 | wt=RETDDDGEKARRAVGDSSAP | 4431s +[2026-08-22 14:27:45,285] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 14:28:02,559] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT +[2026-08-22 14:28:02,923] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:E>V +[2026-08-22 14:28:16,705] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=221K, U=1.015e8) +[2026-08-22 14:28:17,091] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:G>Q +[2026-08-22 14:28:59,950] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=221K, U=1.061e8) +[2026-08-22 14:29:00,373] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:N>R;58:R>N +[2026-08-22 14:29:01,404] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 302.0495229959488, 0.0) +[2026-08-22 14:29:17,253] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 274.1196541786194, 0.0) +[2026-08-22 14:29:29,464] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=248K, U=1.068e8) +[2026-08-22 14:29:29,837] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:P>K +[2026-08-22 14:29:50,990] [INFO] [train_post.py:710] Survivor mutant: GREGEDEEDEEKPTGDKVSRPRASPDSKTDGKVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGSKGSEGST (steps=20, Q=0.58, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo0_s20_ep007_0_20.npz +[2026-08-22 14:29:51,381] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:29:51,396] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GREGEDEEDEEKPTGDKVSR... (n_res=80) +[2026-08-22 14:29:51,458] [INFO] [pseudo_labels.py:75] 伪标签回流: 24 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 192 条） +[2026-08-22 14:29:58,338] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=214K, U=1.052e8) +[2026-08-22 14:29:58,679] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:29:58,689] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPV... (n_res=80) +[2026-08-22 14:29:58,895] [INFO] [pseudo_labels.py:75] 伪标签回流: 24 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 192 条） +[2026-08-22 14:29:58,898] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=GATDEDGAGKTADKEAPRPV | 1836s +[2026-08-22 14:29:59,538] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 14:30:04,550] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 315.54699271917343, 0.0) +[2026-08-22 14:30:23,736] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:30:24,139] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:R>K +[2026-08-22 14:30:32,865] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:30:33,253] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:D>G +[2026-08-22 14:30:39,767] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=213K, U=1.020e8) +[2026-08-22 14:30:40,168] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:P>G;55:T>G +[2026-08-22 14:30:43,072] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTRRSQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep002_3_20.npz +[2026-08-22 14:30:43,456] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:V>S;7:V>S +[2026-08-22 14:31:23,899] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:31:23,900] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 64:R>H;67:D>H +[2026-08-22 14:31:24,296] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:T>A +[2026-08-22 14:31:44,730] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=276K, U=1.051e8) +[2026-08-22 14:31:45,109] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:G>T;20:V>T +[2026-08-22 14:31:45,852] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:31:45,893] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=DGAKTDDVESSGAAPTGSGD | 435s +[2026-08-22 14:31:46,812] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 14:32:16,033] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=210K, U=1.017e8) +[2026-08-22 14:32:16,042] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:V>S +[2026-08-22 14:32:16,042] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:K>S +[2026-08-22 14:32:16,422] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:V>H +[2026-08-22 14:32:18,161] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=209K, U=1.203e8) +[2026-08-22 14:32:18,561] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:V>L;72:V>L;73:D>L +[2026-08-22 14:32:42,400] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=249K, U=1.045e8) +[2026-08-22 14:32:42,412] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:D>C +[2026-08-22 14:32:42,815] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:P>Y +[2026-08-22 14:32:48,801] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.548178434371948, 260.0, 0.0) +[2026-08-22 14:32:49,192] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=230K, U=1.025e8) +[2026-08-22 14:32:49,562] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:32:49,582] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 14:32:49,680] [INFO] [pseudo_labels.py:75] 伪标签回流: 25 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 200 条） +[2026-08-22 14:33:22,533] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:33:24,791] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=241K, U=1.092e8) +[2026-08-22 14:33:24,798] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:K>Q;4:K>Q +[2026-08-22 14:33:25,184] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:P>K +[2026-08-22 14:33:59,763] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:34:00,116] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:E>K +[2026-08-22 14:34:07,707] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 266/400 (T=289K, U=1.032e8) +[2026-08-22 14:34:08,036] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:34:08,044] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PTGKGGPDVTGDDGGPDEDV... (n_res=80) +[2026-08-22 14:34:08,625] [INFO] [pseudo_labels.py:75] 伪标签回流: 25 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 200 条） +[2026-08-22 14:34:08,676] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=PTGKGGPDVTGDDGGPDEDV | 1623s +[2026-08-22 14:34:09,241] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 14:34:10,414] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=183K, U=1.011e8) +[2026-08-22 14:34:10,426] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['80:V>H'] +[2026-08-22 14:34:10,447] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:V>S;22:G>S +[2026-08-22 14:34:10,823] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:R>S;61:D>S +[2026-08-22 14:34:11,594] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=235K, U=1.034e8) +[2026-08-22 14:34:11,594] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['37:V>L'] +[2026-08-22 14:34:11,947] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:34:11,973] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 14:34:12,028] [INFO] [pseudo_labels.py:75] 伪标签回流: 25 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 200 条） +[2026-08-22 14:34:33,499] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=211K, U=1.009e8) +[2026-08-22 14:34:33,503] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['58:P>Y'] +[2026-08-22 14:34:33,905] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:K>C +[2026-08-22 14:34:49,357] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:34:57,391] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:35:46,355] [INFO] [train_post.py:710] Survivor mutant: KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo121_s20_ep003_0_20.npz +[2026-08-22 14:35:46,715] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:35:46,752] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KFKKKKEPTEGPDRPAGPDS... (n_res=80) +[2026-08-22 14:35:46,815] [INFO] [pseudo_labels.py:75] 伪标签回流: 26 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 208 条） +[2026-08-22 14:36:06,907] [INFO] [train_post.py:710] Survivor mutant: RETDDDGEKARRAVGDSSAPSEPEADTSMVTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo125_s20_ep011_0_20.npz +[2026-08-22 14:36:07,260] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:G>M +[2026-08-22 14:36:11,068] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=209K, U=1.026e8) +[2026-08-22 14:36:11,068] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['61:D>S'] +[2026-08-22 14:36:11,465] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:A>S +[2026-08-22 14:36:27,057] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=220K, U=1.096e8) +[2026-08-22 14:36:27,064] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['47:K>C'] +[2026-08-22 14:36:27,477] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:T>D +[2026-08-22 14:37:11,627] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.397981196641922, 314.75548389554024, 0.0) +[2026-08-22 14:37:45,599] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.935655295848846, 273.394107401371, 0.0) +[2026-08-22 14:37:49,069] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=185K, U=1.039e8) +[2026-08-22 14:37:49,080] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['75:A>S'] +[2026-08-22 14:38:02,219] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=209K, U=1.059e8) +[2026-08-22 14:38:02,571] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>M;32:G>M;33:G>M +[2026-08-22 14:38:33,365] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:38:33,746] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>Q;40:R>Q +[2026-08-22 14:38:40,087] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.8630941212177277, 307.5369674563408, 0.0) +[2026-08-22 14:38:51,961] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=268K, U=1.109e8) +[2026-08-22 14:38:52,344] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:V>R +[2026-08-22 14:38:59,692] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:39:00,087] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:K>E;79:S>E;80:T>E +[2026-08-22 14:39:13,872] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:40:00,461] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:40:00,836] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:T>C +[2026-08-22 14:40:06,388] [INFO] [train_post.py:710] Survivor mutant: RETDDDMEKARRAVGDSSAPSEPEADTSMVTMMKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo125_s20_ep011_1_20.npz +[2026-08-22 14:40:06,734] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:T>M +[2026-08-22 14:40:10,033] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 321.1297382712364, 0.0) +[2026-08-22 14:40:33,366] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 282.9569367170334, 0.0) +[2026-08-22 14:40:36,058] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:40:55,569] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep003_0_20.npz +[2026-08-22 14:40:55,949] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:E>Q;57:G>Q +[2026-08-22 14:41:02,100] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=201K, U=1.029e8) +[2026-08-22 14:41:02,482] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:P>C +[2026-08-22 14:41:03,868] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=220K, U=1.058e8) +[2026-08-22 14:41:03,869] [WARNING] [train_post.py:521] [restart-gate] Added 3 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['47:K>E', '79:S>E', '80:T>E'] +[2026-08-22 14:41:03,880] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:P>E;46:R>E;47:K>E +[2026-08-22 14:41:04,292] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:S>K +[2026-08-22 14:41:29,727] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:41:30,112] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:K>A;39:R>K +[2026-08-22 14:41:35,841] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=217K, U=1.091e8) +[2026-08-22 14:41:36,223] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:P>G +[2026-08-22 14:41:38,596] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.91352254152298, 319.69293159246445, 0.0) +[2026-08-22 14:41:49,734] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:41:49,742] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:D>S +[2026-08-22 14:41:49,742] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 10:A>G;21:V>S;22:G>Q +[2026-08-22 14:41:49,742] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:K>S +[2026-08-22 14:41:49,743] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:G>S +[2026-08-22 14:41:49,833] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 299.17038076743484, 0.0) +[2026-08-22 14:41:50,133] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:K>Y;56:G>S;57:G>Y +[2026-08-22 14:42:00,158] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:42:14,283] [INFO] [train_post.py:710] Survivor mutant: RETDDDGEKARRAVGDSSAPSEPEADTSMVMGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo125_s20_ep011_2_20.npz +[2026-08-22 14:42:14,639] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:G>M +[2026-08-22 14:42:30,384] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=197K, U=1.045e8) +[2026-08-22 14:42:30,784] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:S>C +[2026-08-22 14:42:50,575] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:42:50,936] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:E>T +[2026-08-22 14:43:01,272] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:43:01,668] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:T>N +[2026-08-22 14:43:23,263] [ERROR] [train_post.py:1031] [ep 7] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:43:31,948] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=221K, U=1.019e8) +[2026-08-22 14:43:32,327] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>R +[2026-08-22 14:43:34,747] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=255K, U=1.065e8) +[2026-08-22 14:43:34,758] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['56:E>Q'] +[2026-08-22 14:43:35,159] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:V>Q +[2026-08-22 14:43:43,811] [INFO] [train_post.py:710] Survivor mutant: GREGEDEEDEEKPTGDKVSRPRASPDSKTDGKVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGKKGSEGST (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo0_s20_ep008_0_20.npz +[2026-08-22 14:43:44,202] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>R +[2026-08-22 14:43:51,788] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=217K, U=1.081e8) +[2026-08-22 14:43:51,793] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['56:G>S', '57:G>Y'] +[2026-08-22 14:43:51,801] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:V>S +[2026-08-22 14:43:52,178] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:T>Q +[2026-08-22 14:43:53,767] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=275K, U=1.049e8) +[2026-08-22 14:43:54,181] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:F>Q +[2026-08-22 14:44:07,660] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=209K, U=1.059e8) +[2026-08-22 14:44:08,026] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>I +[2026-08-22 14:44:21,612] [INFO] [train_post.py:710] Survivor mutant: RETDDDGEKARRAVGDSSAPSEPEADTSMVTMGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP (steps=20, Q=0.59, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo125_s20_ep011_3_20.npz +[2026-08-22 14:44:21,966] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:V>M +[2026-08-22 14:44:38,818] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=207K, U=1.005e8) +[2026-08-22 14:44:39,221] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:T>N +[2026-08-22 14:44:39,476] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=203K, U=1.010e8) +[2026-08-22 14:44:44,995] [ERROR] [train_post.py:1031] [ep 8] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:45:25,569] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=192K, U=1.005e8) +[2026-08-22 14:45:25,965] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>Q;65:T>Q +[2026-08-22 14:45:31,594] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=236K, U=1.156e8) +[2026-08-22 14:45:31,974] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:P>Q +[2026-08-22 14:45:32,899] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=191K, U=1.032e8) +[2026-08-22 14:45:57,269] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=234K, U=1.012e8) +[2026-08-22 14:45:57,274] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['65:S>I'] +[2026-08-22 14:45:57,650] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:G>T +[2026-08-22 14:46:11,295] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=201K, U=1.181e8) +[2026-08-22 14:46:11,301] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['55:T>N'] +[2026-08-22 14:46:11,681] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:G>L +[2026-08-22 14:46:15,459] [ERROR] [train_post.py:1031] [ep 9] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:46:19,549] [INFO] [train_post.py:710] Survivor mutant: KQKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSVHTKERDVDKTVAPETAVTTPS (steps=20, Q=0.66, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo121_s20_ep004_0_20.npz +[2026-08-22 14:46:19,937] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:K>H +[2026-08-22 14:46:30,552] [INFO] [train_post.py:710] Survivor mutant: RETDDDGEKARRAVGDSSAPSEPEADTSMMTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSQVDVP (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo125_s20_ep011_4_20.npz +[2026-08-22 14:46:30,864] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:46:30,882] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RETDDDGEKARRAVGDSSAP... (n_res=80) +[2026-08-22 14:46:31,041] [INFO] [pseudo_labels.py:75] 伪标签回流: 34 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 272 条） +[2026-08-22 14:46:43,476] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_09/denovo139_s20.cif +[2026-08-22 14:46:43,492] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GKTGGASPPEDAEDSEESATPDAPDPASKS... n_res=80 +[2026-08-22 14:46:43,506] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 14:46:43,506] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 14:47:08,493] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.55, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep001_0_20.npz +[2026-08-22 14:47:08,864] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>R +[2026-08-22 14:47:30,960] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=221K, U=1.070e8) +[2026-08-22 14:47:30,971] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:T>E +[2026-08-22 14:47:31,326] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:47:31,344] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GREGEDEEDEEKPTGDKVSR... (n_res=80) +[2026-08-22 14:47:31,557] [INFO] [pseudo_labels.py:75] 伪标签回流: 35 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 280 条） +[2026-08-22 14:47:34,785] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.728129029273987, 327.48876786231995, 0.0) +[2026-08-22 14:48:01,463] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=233K, U=1.015e8) +[2026-08-22 14:48:01,841] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:V>S;62:V>Q;63:G>Q +[2026-08-22 14:48:13,741] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=288K, U=1.092e8) +[2026-08-22 14:48:13,752] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['21:G>T'] +[2026-08-22 14:48:14,143] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>I +[2026-08-22 14:48:18,465] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 272.8240432739258, 0.0) +[2026-08-22 14:48:24,468] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=235K, U=1.003e8) +[2026-08-22 14:48:24,861] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:T>A +[2026-08-22 14:48:25,620] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=261K, U=1.197e8) +[2026-08-22 14:48:25,643] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['36:G>L'] +[2026-08-22 14:48:26,046] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:V>L;73:D>L;74:K>L +[2026-08-22 14:48:56,578] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:48:56,965] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:G>Y +[2026-08-22 14:49:20,823] [INFO] [train_post.py:841] Quick-check passed: U=-1270146.0 kcal/mol, initiating dual-path exploration +[2026-08-22 14:49:33,472] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:49:33,477] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:T>S +[2026-08-22 14:49:33,477] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:D>S +[2026-08-22 14:49:33,478] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:G>S +[2026-08-22 14:49:33,478] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:K>S +[2026-08-22 14:49:33,853] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:S>P +[2026-08-22 14:49:35,213] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT +[2026-08-22 14:49:35,579] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>Q +[2026-08-22 14:49:51,471] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=216K, U=1.181e8) +[2026-08-22 14:49:51,476] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['66:A>I'] +[2026-08-22 14:49:51,851] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:D>M +[2026-08-22 14:50:07,075] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=223K, U=1.087e8) +[2026-08-22 14:50:07,503] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:A>Q +[2026-08-22 14:50:17,509] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=230K, U=1.159e8) +[2026-08-22 14:50:17,514] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['72:V>L', '73:D>L'] +[2026-08-22 14:50:17,899] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>K;72:V>K +[2026-08-22 14:50:32,759] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTRRQQQEPDTGGRTTTGPEGRDKSQQKDEGGGGAGASKKTRVK (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep003_1_20.npz +[2026-08-22 14:50:32,765] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:P>Q +[2026-08-22 14:50:33,132] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>Q +[2026-08-22 14:51:01,159] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=215K, U=1.056e8) +[2026-08-22 14:51:01,554] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:D>C +[2026-08-22 14:51:14,201] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=198K, U=1.156e8) +[2026-08-22 14:51:14,206] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['55:S>P'] +[2026-08-22 14:51:14,211] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:V>H +[2026-08-22 14:51:14,587] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:G>P +[2026-08-22 14:51:54,804] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=208K, U=1.068e8) +[2026-08-22 14:51:55,187] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:K>N +[2026-08-22 14:52:05,677] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.163e8) +[2026-08-22 14:52:05,686] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:K>Q;4:K>Q;5:K>F +[2026-08-22 14:52:06,099] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>H;61:T>H +[2026-08-22 14:52:12,213] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.306 +[2026-08-22 14:52:26,827] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 319/400 (T=308K, U=1.006e8) +[2026-08-22 14:52:26,832] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['32:D>Q'] +[2026-08-22 14:52:27,209] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:R>K +[2026-08-22 14:52:35,298] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 351/400 (T=320K, U=1.009e8) +[2026-08-22 14:52:35,673] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:A>T +[2026-08-22 14:52:56,842] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=199K, U=1.011e8) +[2026-08-22 14:52:56,847] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['56:G>P'] +[2026-08-22 14:52:56,935] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQRQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep003_2_20.npz +[2026-08-22 14:52:57,306] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:52:57,336] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 14:52:57,372] [INFO] [pseudo_labels.py:75] 伪标签回流: 37 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 296 条） +[2026-08-22 14:53:26,580] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=271K, U=1.202e8) +[2026-08-22 14:53:26,957] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:P>Y +[2026-08-22 14:53:36,066] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=214K, U=1.023e8) +[2026-08-22 14:53:36,075] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:T>N +[2026-08-22 14:54:19,893] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 285.1752495765686, 0.0) +[2026-08-22 14:54:33,380] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=230K, U=1.181e8) +[2026-08-22 14:54:33,746] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:V>R +[2026-08-22 14:54:36,544] [INFO] [train_post.py:710] Survivor mutant: KFKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHHKERDVDKTVAPETAVTTPS (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo121_s20_ep004_1_20.npz +[2026-08-22 14:54:36,961] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:54:36,987] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KQKKKKEPTEGPDRPAGPDS... (n_res=80) +[2026-08-22 14:54:37,026] [INFO] [pseudo_labels.py:75] 伪标签回流: 38 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 304 条） +[2026-08-22 14:54:57,844] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 304/400 (T=320K, U=1.012e8) +[2026-08-22 14:54:58,213] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:D>M;69:D>T;70:T>M +[2026-08-22 14:55:14,793] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 282.4425166994333, 0.0) +[2026-08-22 14:55:15,396] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=226K, U=1.126e8) +[2026-08-22 14:55:15,796] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:K>C +[2026-08-22 14:55:35,418] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:55:35,773] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>M +[2026-08-22 14:56:04,669] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:56:04,716] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=GKTGGASPPEDAEDSEESAT | 400s +[2026-08-22 14:56:05,556] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 14:56:06,575] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.117093339562416, 310.74128993973136, 0.0) +[2026-08-22 14:56:30,608] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:56:30,619] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 72:G>K +[2026-08-22 14:56:30,619] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:K>E;79:S>E;80:T>E +[2026-08-22 14:56:31,010] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:D>K +[2026-08-22 14:56:45,184] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=238K, U=1.167e8) +[2026-08-22 14:56:45,550] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:A>K +[2026-08-22 14:56:54,516] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=222K, U=1.106e8) +[2026-08-22 14:56:54,921] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:E>C +[2026-08-22 14:56:57,782] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0636651515960693, 267.50530230998993, 0.0) +[2026-08-22 14:57:02,073] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep001_1_20.npz +[2026-08-22 14:57:02,437] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:P>G;40:P>G +[2026-08-22 14:57:14,108] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.129997730255127, 313.85715010762215, 0.0) +[2026-08-22 14:57:14,517] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=202K, U=1.015e8) +[2026-08-22 14:57:14,525] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['7:G>M'] +[2026-08-22 14:57:14,887] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>M;30:V>M +[2026-08-22 14:57:22,596] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:57:22,992] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:K>N +[2026-08-22 14:57:26,840] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:58:12,707] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:58:13,090] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:A>D;8:P>S +[2026-08-22 14:58:17,882] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=201K, U=1.090e8) +[2026-08-22 14:58:35,114] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 14:58:35,487] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:V>Q;62:V>Q;63:G>Q +[2026-08-22 14:58:41,216] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=253K, U=1.089e8) +[2026-08-22 14:58:41,901] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 14:58:46,917] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.757678866386414, 324.49697905778885, 0.0) +[2026-08-22 14:58:50,717] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=224K, U=1.106e8) +[2026-08-22 14:58:51,112] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:P>Y +[2026-08-22 14:58:58,089] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=221K, U=1.130e8) +[2026-08-22 14:58:58,094] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['40:P>G'] +[2026-08-22 14:58:58,427] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:58:58,445] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPV... (n_res=80) +[2026-08-22 14:58:58,671] [INFO] [pseudo_labels.py:75] 伪标签回流: 39 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 312 条） +[2026-08-22 14:59:01,103] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_09/denovo143_s20.cif +[2026-08-22 14:59:01,133] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DTSAPRPATGDSETEGSDAADSGTGSSVKV... n_res=80 +[2026-08-22 14:59:01,147] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 14:59:01,148] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 14:59:21,221] [INFO] [train_post.py:710] Survivor mutant: RETDDDGEKARRAVGDSSAPSEPEADTMMMTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo125_s20_ep012_0_20.npz +[2026-08-22 14:59:21,226] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 30:V>M;31:T>M +[2026-08-22 14:59:21,226] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:T>M +[2026-08-22 14:59:21,226] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 30:V>M;31:T>M +[2026-08-22 14:59:21,226] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:D>M;7:G>M;8:E>M +[2026-08-22 14:59:21,533] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 14:59:21,558] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RETDDDGEKARRAVGDSSAP... (n_res=80) +[2026-08-22 14:59:21,594] [INFO] [pseudo_labels.py:75] 伪标签回流: 40 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 320 条） +[2026-08-22 14:59:31,979] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKNASVAKGEEEVDKSRDKDV (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep003_0_20.npz +[2026-08-22 14:59:31,979] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:T>N +[2026-08-22 14:59:31,980] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:G>L;37:V>L;38:R>N +[2026-08-22 14:59:32,355] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:G>R;37:V>R +[2026-08-22 15:00:05,039] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:00:05,421] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:Q>F +[2026-08-22 15:00:19,653] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=175K, U=1.190e8) +[2026-08-22 15:00:19,657] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>S +[2026-08-22 15:00:19,657] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:G>S +[2026-08-22 15:00:20,040] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:D>P +[2026-08-22 15:00:47,553] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=243K, U=1.102e8) +[2026-08-22 15:00:47,558] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['58:P>Y'] +[2026-08-22 15:00:47,964] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:D>R +[2026-08-22 15:00:53,582] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=440 | wt=GREGEDEEDEEKPTGDKVSR | 5720s +[2026-08-22 15:00:54,150] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 15:01:21,317] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=236K, U=1.016e8) +[2026-08-22 15:01:21,329] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 37:V>L;38:R>L +[2026-08-22 15:01:21,668] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:01:21,690] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 15:01:21,728] [INFO] [pseudo_labels.py:75] 伪标签回流: 41 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 328 条） +[2026-08-22 15:01:24,627] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep004_0_20.npz +[2026-08-22 15:01:25,021] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:Q>G +[2026-08-22 15:01:42,197] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=181K, U=1.057e8) +[2026-08-22 15:01:42,581] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:E>P;53:V>P +[2026-08-22 15:01:54,606] [INFO] [train_post.py:841] Quick-check passed: U=-1354570.3 kcal/mol, initiating dual-path exploration +[2026-08-22 15:02:16,799] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=258K, U=1.003e8) +[2026-08-22 15:02:17,187] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>H;61:T>H +[2026-08-22 15:02:27,585] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.0226693749427795, 326.3908002972603, 0.0) +[2026-08-22 15:03:04,349] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=239K, U=1.051e8) +[2026-08-22 15:03:04,743] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:E>Y +[2026-08-22 15:03:08,016] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=172K, U=1.067e8) +[2026-08-22 15:03:08,042] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:K>H;80:V>H +[2026-08-22 15:03:08,439] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:D>L +[2026-08-22 15:03:37,768] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:03:38,129] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:E>T +[2026-08-22 15:03:51,109] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep004_1_20.npz +[2026-08-22 15:03:51,489] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:V>Q;62:V>Q;63:G>Q +[2026-08-22 15:04:41,072] [INFO] [train_post.py:710] Survivor mutant: KQKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHHKERDVDKTVAPETAVTTPS (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo121_s20_ep005_0_20.npz +[2026-08-22 15:04:41,458] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>Q +[2026-08-22 15:04:54,999] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=225K, U=1.082e8) +[2026-08-22 15:05:00,491] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=192K, U=1.030e8) +[2026-08-22 15:05:00,531] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 53:V>S;54:T>S;75:A>S +[2026-08-22 15:05:02,727] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.299 +[2026-08-22 15:05:15,705] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=245K, U=1.084e8) +[2026-08-22 15:05:16,066] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>I +[2026-08-22 15:06:14,047] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=257K, U=1.039e8) +[2026-08-22 15:06:14,434] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:P>Q +[2026-08-22 15:06:19,067] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.535168528556824, 330.0, 0.0) +[2026-08-22 15:06:19,226] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 266.3991097211838, 0.0) +[2026-08-22 15:06:22,916] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 292.43997943401337, 0.0) +[2026-08-22 15:06:57,390] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=245K, U=1.005e8) +[2026-08-22 15:06:57,808] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>H;61:T>R +[2026-08-22 15:07:07,338] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 260.0, 0.0) +[2026-08-22 15:07:36,469] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 282/400 (T=314K, U=1.080e8) +[2026-08-22 15:07:36,835] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:V>T;21:G>M +[2026-08-22 15:07:37,522] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:07:37,534] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:D>C +[2026-08-22 15:07:37,534] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:P>Y +[2026-08-22 15:07:37,534] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 47:K>C +[2026-08-22 15:07:37,923] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:V>C +[2026-08-22 15:07:44,873] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:07:45,152] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:07:45,274] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:P>D +[2026-08-22 15:07:45,503] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>R +[2026-08-22 15:08:18,580] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:08:18,932] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:T>M +[2026-08-22 15:08:57,876] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 290.2132157087326, 0.0) +[2026-08-22 15:09:10,720] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:09:10,766] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=DTSAPRPATGDSETEGSDAA | 433s +[2026-08-22 15:09:11,548] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=221K, U=1.009e8) +[2026-08-22 15:09:11,565] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 15:09:11,905] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>I;67:D>I +[2026-08-22 15:09:24,178] [INFO] [train_post.py:710] Survivor mutant: KQKKKKEPTEGPDRPAGPDSEPKVTKSSSSGSAVRARKRVTADSEKTRVSVTSVPVTSHHRKERDVDKTVAPETAVTTPS (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo121_s20_ep005_1_20.npz +[2026-08-22 15:09:24,578] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>Q +[2026-08-22 15:09:25,221] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=242K, U=1.013e8) +[2026-08-22 15:09:25,608] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G +[2026-08-22 15:09:37,144] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=195K, U=1.010e8) +[2026-08-22 15:09:37,154] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>S +[2026-08-22 15:09:37,155] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 15:T>Q;21:V>S +[2026-08-22 15:09:37,155] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:D>S +[2026-08-22 15:09:37,546] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:S>L +[2026-08-22 15:09:48,524] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=222K, U=1.033e8) +[2026-08-22 15:09:48,880] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:V>R +[2026-08-22 15:10:09,513] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:10:09,896] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:N>K +[2026-08-22 15:10:19,421] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 292/400 (T=325K, U=1.040e8) +[2026-08-22 15:10:19,505] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:P>Y;78:R>Y +[2026-08-22 15:10:19,894] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:K>C +[2026-08-22 15:10:27,093] [INFO] [train_post.py:710] Survivor mutant: RETDDDGEKARRAVGDSSAPSEPEADTMMMMGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKKDAVSAVSQVDVP (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo125_s20_ep013_0_20.npz +[2026-08-22 15:10:27,463] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:P>L;67:K>Q +[2026-08-22 15:10:38,898] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:11:03,277] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=249K, U=1.033e8) +[2026-08-22 15:11:03,757] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:G>Q +[2026-08-22 15:11:13,171] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=212K, U=1.080e8) +[2026-08-22 15:11:13,199] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['4:K>Q'] +[2026-08-22 15:11:13,572] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:11:13,608] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KQKKKKEPTEGPDRPAGPDS... (n_res=80) +[2026-08-22 15:11:14,049] [INFO] [pseudo_labels.py:75] 伪标签回流: 46 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 368 条） +[2026-08-22 15:11:44,738] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_09/denovo145_s20.cif +[2026-08-22 15:11:44,750] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DKSKGRSRDDTETRAEPDAGKDRVDDKTKT... n_res=80 +[2026-08-22 15:11:44,764] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 15:11:44,764] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 15:11:45,886] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=201K, U=1.045e8) +[2026-08-22 15:11:45,939] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 53:V>S +[2026-08-22 15:11:46,324] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:E>L;54:T>L +[2026-08-22 15:11:55,953] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQQQQEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep004_2_20.npz +[2026-08-22 15:11:56,348] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:V>Q +[2026-08-22 15:12:06,794] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.051e8) +[2026-08-22 15:12:07,150] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>M;32:G>M;33:G>M +[2026-08-22 15:12:15,857] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.57, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep002_0_20.npz +[2026-08-22 15:12:15,883] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>G +[2026-08-22 15:12:16,231] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:V>C +[2026-08-22 15:12:23,709] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVDKSRDKDV (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep004_0_20.npz +[2026-08-22 15:12:24,088] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:T>N +[2026-08-22 15:12:47,759] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=215K, U=1.010e8) +[2026-08-22 15:12:48,183] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:K>C +[2026-08-22 15:13:17,545] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=254K, U=1.030e8) +[2026-08-22 15:13:17,924] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:V>K;42:D>K +[2026-08-22 15:13:36,086] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=188K, U=1.027e8) +[2026-08-22 15:13:36,105] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>P +[2026-08-22 15:14:16,687] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 238/400 (T=227K, U=1.081e8) +[2026-08-22 15:14:16,691] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['32:G>M'] +[2026-08-22 15:14:17,067] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:K>L +[2026-08-22 15:14:25,196] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 267/400 (T=291K, U=1.079e8) +[2026-08-22 15:14:25,566] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:14:25,607] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 15:14:25,941] [INFO] [pseudo_labels.py:75] 伪标签回流: 49 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 392 条） +[2026-08-22 15:14:27,256] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=237K, U=1.014e8) +[2026-08-22 15:14:27,674] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:P>N +[2026-08-22 15:14:29,083] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=237K, U=1.004e8) +[2026-08-22 15:14:29,431] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:P>R;34:K>R +[2026-08-22 15:14:32,651] [INFO] [train_post.py:841] Quick-check passed: U=-1348518.6 kcal/mol, initiating dual-path exploration +[2026-08-22 15:14:55,485] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.3196983337402344, 271.04343914985657, 0.0) +[2026-08-22 15:15:02,518] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=252K, U=1.084e8) +[2026-08-22 15:15:02,523] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['62:K>C'] +[2026-08-22 15:15:22,495] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 330.0, 0.0) +[2026-08-22 15:15:30,289] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 265/400 (T=301K, U=1.011e8) +[2026-08-22 15:15:30,655] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:R>V +[2026-08-22 15:16:01,136] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=190K, U=1.318e8) +[2026-08-22 15:16:01,508] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:V>K +[2026-08-22 15:16:09,979] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:16:10,361] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:A>D;9:T>D +[2026-08-22 15:16:18,025] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=203K, U=1.116e8) +[2026-08-22 15:16:18,377] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>G +[2026-08-22 15:16:37,163] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRNTNNRVKKNASVAKGEEEVDKSRDKDV (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep004_1_20.npz +[2026-08-22 15:16:37,576] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:A>K +[2026-08-22 15:16:56,584] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:16:56,589] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:K>Q +[2026-08-22 15:16:56,976] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:K>C;26:K>C;27:S>C +[2026-08-22 15:17:15,047] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=254K, U=1.054e8) +[2026-08-22 15:17:40,991] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.279 +[2026-08-22 15:18:07,809] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=221K, U=1.007e8) +[2026-08-22 15:18:08,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:D>Q;27:T>Q +[2026-08-22 15:18:38,868] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=235K, U=1.180e8) +[2026-08-22 15:18:38,868] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['7:A>D'] +[2026-08-22 15:18:38,892] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:T>S +[2026-08-22 15:18:38,892] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:G>S +[2026-08-22 15:18:38,892] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:D>S +[2026-08-22 15:18:39,272] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:D>Q;75:A>Q;76:S>Q +[2026-08-22 15:18:43,245] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPVTAKVTPSDAPRRPKRRSPDPGPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep002_1_20.npz +[2026-08-22 15:18:43,245] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:P>G +[2026-08-22 15:18:43,555] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:18:43,573] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPR... (n_res=80) +[2026-08-22 15:18:44,151] [INFO] [pseudo_labels.py:75] 伪标签回流: 51 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 408 条） +[2026-08-22 15:18:45,170] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 302.43345269560814, 0.0) +[2026-08-22 15:18:55,544] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.160e8) +[2026-08-22 15:18:55,961] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:E>R +[2026-08-22 15:19:12,582] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=257K, U=1.030e8) +[2026-08-22 15:19:12,966] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:V>Y;73:D>L;74:K>L +[2026-08-22 15:19:44,654] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 313.06060016155243, 0.0) +[2026-08-22 15:20:07,488] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:20:07,870] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:Q>G +[2026-08-22 15:20:21,190] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=212K, U=1.062e8) +[2026-08-22 15:20:21,543] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:P>Q +[2026-08-22 15:20:54,875] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:20:55,238] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:V>K +[2026-08-22 15:21:19,413] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=239K, U=1.030e8) +[2026-08-22 15:21:19,419] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['76:S>Q'] +[2026-08-22 15:21:19,802] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>L +[2026-08-22 15:21:24,158] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKNASVAKGEEEYLLSRDKDV (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep004_2_20.npz +[2026-08-22 15:21:24,527] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:N>K +[2026-08-22 15:21:40,947] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.012e8) +[2026-08-22 15:21:40,964] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:K>Q +[2026-08-22 15:21:42,251] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:21:42,307] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=DKSKGRSRDDTETRAEPDAG | 426s +[2026-08-22 15:21:44,208] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 15:21:57,653] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:22:33,617] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=229K, U=1.001e8) +[2026-08-22 15:22:33,938] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:22:33,967] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RETDDDGEKARRAVGDSSAP... (n_res=80) +[2026-08-22 15:22:34,017] [INFO] [pseudo_labels.py:75] 伪标签回流: 52 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 416 条） +[2026-08-22 15:22:46,301] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep005_0_20.npz +[2026-08-22 15:22:46,682] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:K>Q +[2026-08-22 15:23:12,013] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=276K, U=1.013e8) +[2026-08-22 15:23:12,060] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=214K, U=1.080e8) +[2026-08-22 15:23:12,386] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:E>T +[2026-08-22 15:23:12,434] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:23:12,466] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 15:23:12,524] [INFO] [pseudo_labels.py:75] 伪标签回流: 53 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 424 条） +[2026-08-22 15:23:18,429] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=209K, U=1.055e8) +[2026-08-22 15:23:18,440] [INFO] [train_post.py:1185] [ep 10] alpha=0.993 buffer=280 | wt=RVVGVRAPTADKASTSGGDG | 8264s +[2026-08-22 15:23:19,037] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 15:24:35,500] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=215K, U=1.030e8) +[2026-08-22 15:24:35,504] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['18:E>T'] +[2026-08-22 15:24:35,895] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:G>Q +[2026-08-22 15:24:38,280] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 263.018914937973, 0.0) +[2026-08-22 15:24:44,333] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:25:11,031] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=246K, U=1.107e8) +[2026-08-22 15:25:11,415] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:V>S;7:V>S;8:K>G +[2026-08-22 15:25:52,610] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:25:52,979] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:P>V;70:T>S;71:K>S +[2026-08-22 15:26:30,730] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 260.0, 0.0) +[2026-08-22 15:26:51,876] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3732 +[2026-08-22 15:26:51,881] [INFO] [train_post.py:1185] [ep 20] alpha=0.980 buffer=840 | wt=GREGEDEEDEEKPTGDKVSR | 7278s +[2026-08-22 15:26:52,433] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 15:26:57,942] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 292/400 (T=308K, U=1.021e8) +[2026-08-22 15:26:58,314] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>I +[2026-08-22 15:27:15,067] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.333805024623871, 327.53927087783813, 0.0) +[2026-08-22 15:27:33,144] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.0315587520599365, 329.2295286655426, 0.0) +[2026-08-22 15:27:47,275] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:27:47,631] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:K>Q +[2026-08-22 15:27:50,695] [INFO] [train_post.py:710] Survivor mutant: TAKTRSSGKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep005_1_20.npz +[2026-08-22 15:27:51,083] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:A>Q;26:A>Q +[2026-08-22 15:27:51,444] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=199K, U=1.101e8) +[2026-08-22 15:27:51,834] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:P>D +[2026-08-22 15:28:36,869] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:28:37,221] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>G +[2026-08-22 15:28:42,031] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:28:52,341] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:28:52,719] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:H>S +[2026-08-22 15:29:03,218] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 241/400 (T=272K, U=1.130e8) +[2026-08-22 15:29:03,223] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['65:S>I'] +[2026-08-22 15:29:03,590] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:G>T +[2026-08-22 15:29:32,701] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=208K, U=1.035e8) +[2026-08-22 15:29:33,063] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:P>K +[2026-08-22 15:29:40,965] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=192K, U=1.083e8) +[2026-08-22 15:29:40,966] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['8:P>D'] +[2026-08-22 15:29:40,973] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>S +[2026-08-22 15:29:40,973] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:A>S +[2026-08-22 15:29:40,973] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>P +[2026-08-22 15:30:00,372] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:30:49,843] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=234K, U=1.180e8) +[2026-08-22 15:30:50,244] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:K>C +[2026-08-22 15:30:50,505] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 304.57999354600906, 0.0) +[2026-08-22 15:30:52,518] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 238/400 (T=281K, U=1.036e8) +[2026-08-22 15:30:52,886] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>R +[2026-08-22 15:30:59,617] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQQVQETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep005_2_20.npz +[2026-08-22 15:30:59,994] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:A>Q +[2026-08-22 15:31:02,162] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 15:31:18,758] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:31:21,553] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=201K, U=1.071e8) +[2026-08-22 15:31:21,918] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:G>M +[2026-08-22 15:31:36,259] [INFO] [train_post.py:710] Survivor mutant: PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP (steps=20, Q=0.66, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep004_0_20.npz +[2026-08-22 15:31:36,617] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:S>I +[2026-08-22 15:32:03,447] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:32:03,834] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:K>L +[2026-08-22 15:32:17,153] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:32:17,153] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:T>S +[2026-08-22 15:32:17,518] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:T>P +[2026-08-22 15:32:32,481] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.090e8) +[2026-08-22 15:32:32,486] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['23:K>C'] +[2026-08-22 15:32:32,910] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:E>H +[2026-08-22 15:32:44,876] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 15:32:44,913] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=211K, U=1.048e8) +[2026-08-22 15:32:45,277] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:32:45,315] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 15:32:45,570] [INFO] [pseudo_labels.py:75] 伪标签回流: 56 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 448 条） +[2026-08-22 15:32:58,890] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=254K, U=1.045e8) +[2026-08-22 15:32:58,896] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['1:G>R'] +[2026-08-22 15:32:59,497] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>C +[2026-08-22 15:33:39,126] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.071e8) +[2026-08-22 15:33:39,126] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['33:G>M'] +[2026-08-22 15:33:39,476] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:D>L;7:G>L;8:E>L +[2026-08-22 15:33:41,919] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_09/denovo159_s20.cif +[2026-08-22 15:33:41,944] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: APEPEGKTGRSAVEDATVPEEKSESGTTPS... n_res=80 +[2026-08-22 15:33:41,967] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 15:33:41,967] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 15:33:47,585] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=220K, U=1.033e8) +[2026-08-22 15:33:47,958] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:R>V;54:P>V;55:T>V +[2026-08-22 15:34:12,061] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.049e8) +[2026-08-22 15:34:12,062] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['70:T>P'] +[2026-08-22 15:34:12,063] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:T>S;56:G>S +[2026-08-22 15:34:12,523] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:R>V +[2026-08-22 15:34:15,828] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 334/400 (T=313K, U=1.116e8) +[2026-08-22 15:34:16,208] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:R>D +[2026-08-22 15:34:36,174] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=200K, U=1.009e8) +[2026-08-22 15:34:36,181] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:G>R;33:P>G +[2026-08-22 15:34:36,182] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:G>R +[2026-08-22 15:34:43,757] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=256K, U=1.017e8) +[2026-08-22 15:34:43,767] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 23:K>C +[2026-08-22 15:35:18,338] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=202K, U=1.001e8) +[2026-08-22 15:35:18,702] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:R>N +[2026-08-22 15:35:32,319] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=210K, U=1.073e8) +[2026-08-22 15:35:32,669] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:S>L +[2026-08-22 15:35:58,340] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.795165777206421, 306.56084567308426, 0.0) +[2026-08-22 15:36:33,050] [INFO] [train_post.py:841] Quick-check passed: U=-1347408.9 kcal/mol, initiating dual-path exploration +[2026-08-22 15:36:38,815] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 248/400 (T=277K, U=1.015e8) +[2026-08-22 15:36:39,135] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:36:39,144] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PTTKGGPDVTGDDGGPDEDV... (n_res=80) +[2026-08-22 15:36:39,894] [INFO] [pseudo_labels.py:75] 伪标签回流: 56 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 448 条） +[2026-08-22 15:36:41,063] [INFO] [train_post.py:710] Survivor mutant: RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERVDVRRSGRAPTKVGAASTEVV (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo153_s20_ep012_0_20.npz +[2026-08-22 15:36:41,442] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:V>S;43:T>S;69:P>S +[2026-08-22 15:36:53,150] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 15:36:57,997] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=219K, U=1.110e8) +[2026-08-22 15:36:58,356] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:R>V +[2026-08-22 15:37:06,503] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.846239596605301, 320.8072044849396, 0.0) +[2026-08-22 15:37:15,274] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:37:15,629] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>G +[2026-08-22 15:37:31,157] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=209K, U=1.080e8) +[2026-08-22 15:37:31,507] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:T>L;51:S>L;52:S>L +[2026-08-22 15:37:47,273] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_06/denovo113_s20.cif +[2026-08-22 15:37:47,282] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: PAVTSKKDAGKVAADRPVEPEVGGVSDTPR... n_res=80 +[2026-08-22 15:37:47,321] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 15:37:47,321] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 15:38:11,545] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=400 | wt=KDEGVGPSTDDETSSGKVVK | 6519s +[2026-08-22 15:38:12,134] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 15:38:20,954] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=205K, U=1.080e8) +[2026-08-22 15:38:21,312] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:R>K +[2026-08-22 15:38:30,338] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:38:30,712] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:V>S;7:V>S;8:K>S +[2026-08-22 15:38:45,557] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=218K, U=1.023e8) +[2026-08-22 15:38:45,881] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:38:45,889] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RVVGVRAPTADKASTSGGDG... (n_res=80) +[2026-08-22 15:38:46,115] [INFO] [pseudo_labels.py:75] 伪标签回流: 57 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 456 条） +[2026-08-22 15:39:07,651] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=189K, U=1.063e8) +[2026-08-22 15:39:07,651] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['51:S>L'] +[2026-08-22 15:39:07,999] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:P>K +[2026-08-22 15:39:38,497] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.296 +[2026-08-22 15:39:42,472] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 268/400 (T=285K, U=1.061e8) +[2026-08-22 15:39:42,479] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['41:A>G'] +[2026-08-22 15:39:42,480] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:G>R +[2026-08-22 15:39:42,480] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:G>R +[2026-08-22 15:39:42,827] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:R>Q +[2026-08-22 15:40:09,576] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=233K, U=1.028e8) +[2026-08-22 15:40:09,938] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:V>K +[2026-08-22 15:40:32,695] [INFO] [train_post.py:841] Quick-check passed: U=-1343966.1 kcal/mol, initiating dual-path exploration +[2026-08-22 15:40:38,759] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=181K, U=1.053e8) +[2026-08-22 15:40:38,771] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['66:P>K'] +[2026-08-22 15:40:50,664] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=254K, U=1.001e8) +[2026-08-22 15:40:50,672] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['6:V>S', '7:V>S'] +[2026-08-22 15:40:51,075] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G;41:G>Q +[2026-08-22 15:41:38,181] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=196K, U=1.031e8) +[2026-08-22 15:41:38,547] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>K;73:D>L +[2026-08-22 15:41:58,257] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep004_0_20.npz +[2026-08-22 15:41:58,604] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:A>W +[2026-08-22 15:42:58,583] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=236K, U=1.080e8) +[2026-08-22 15:42:58,993] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:A>Q;26:A>Q +[2026-08-22 15:43:27,879] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.284 +[2026-08-22 15:43:41,599] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2600 +[2026-08-22 15:43:41,599] [INFO] [train_post.py:1185] [ep 10] alpha=0.992 buffer=320 | wt=KQKKKKEPTEGPDRPAGPDS | 8270s +[2026-08-22 15:43:42,128] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 15:43:48,127] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=271K, U=1.017e8) +[2026-08-22 15:44:08,176] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=235K, U=1.061e8) +[2026-08-22 15:44:08,425] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 320.416912317276, 0.0) +[2026-08-22 15:44:08,483] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:44:08,510] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPR... (n_res=80) +[2026-08-22 15:44:08,567] [INFO] [pseudo_labels.py:75] 伪标签回流: 58 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 464 条） +[2026-08-22 15:44:44,940] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=200K, U=1.007e8) +[2026-08-22 15:44:44,948] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['24:A>Q'] +[2026-08-22 15:44:45,333] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:G>Q +[2026-08-22 15:45:20,174] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:45:20,533] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:V>N +[2026-08-22 15:45:22,538] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 274.99240803718567, 0.0) +[2026-08-22 15:45:31,714] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 260.0, 0.0) +[2026-08-22 15:46:35,672] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:46:35,672] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:S>P +[2026-08-22 15:46:36,029] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:V>S +[2026-08-22 15:46:43,395] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:46:43,396] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:G>M +[2026-08-22 15:46:43,744] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:D>K +[2026-08-22 15:46:50,923] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=232K, U=1.006e8) +[2026-08-22 15:46:51,298] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:E>K +[2026-08-22 15:47:11,792] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep006_0_20.npz +[2026-08-22 15:47:12,175] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:Q>G +[2026-08-22 15:48:04,382] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.486693978309631, 311.2026428580284, 0.0) +[2026-08-22 15:48:42,380] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.177933573722839, 298.3969052731991, 0.0) +[2026-08-22 15:48:49,871] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=226K, U=1.038e8) +[2026-08-22 15:48:49,891] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:P>K +[2026-08-22 15:48:49,891] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:P>K +[2026-08-22 15:48:56,145] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=265K, U=1.050e8) +[2026-08-22 15:48:56,525] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:D>R +[2026-08-22 15:49:11,754] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 294/400 (T=272K, U=1.046e8) +[2026-08-22 15:49:11,758] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['42:V>S'] +[2026-08-22 15:49:11,780] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:A>S +[2026-08-22 15:49:12,138] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:P>H;27:D>Q +[2026-08-22 15:49:23,545] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:49:23,916] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:E>V;7:K>V +[2026-08-22 15:49:37,474] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=265K, U=1.102e8) +[2026-08-22 15:49:37,485] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:V>S;7:V>G;24:A>Q +[2026-08-22 15:49:37,863] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:Q>G;52:T>S +[2026-08-22 15:49:52,133] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:49:52,487] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:D>L;74:K>L +[2026-08-22 15:50:41,956] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 287.64703622460365, 0.0) +[2026-08-22 15:51:07,740] [INFO] [train_post.py:710] Survivor mutant: PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRREERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP (steps=20, Q=0.69, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep005_0_20.npz +[2026-08-22 15:51:08,102] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>T +[2026-08-22 15:51:11,367] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=214K, U=1.053e8) +[2026-08-22 15:51:59,845] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVLLSRDKDV (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep007_0_20.npz +[2026-08-22 15:52:00,196] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:P>V +[2026-08-22 15:52:03,058] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 259/400 (T=283K, U=1.085e8) +[2026-08-22 15:52:03,445] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:K>W +[2026-08-22 15:52:04,466] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:52:04,858] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>A;34:G>A +[2026-08-22 15:52:21,825] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=288K, U=1.167e8) +[2026-08-22 15:52:22,206] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:T>S;66:E>N +[2026-08-22 15:52:26,000] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.116915762424469, 264.091028213501, 0.0) +[2026-08-22 15:52:28,724] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 15:53:13,059] [INFO] [train_post.py:710] Survivor mutant: PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVTGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep005_1_20.npz +[2026-08-22 15:53:13,376] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:53:13,390] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PTTKGGPDVTGDDGGPDEDV... (n_res=80) +[2026-08-22 15:53:13,521] [INFO] [pseudo_labels.py:75] 伪标签回流: 62 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 496 条） +[2026-08-22 15:53:35,059] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=204K, U=1.018e8) +[2026-08-22 15:53:35,438] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:K>V +[2026-08-22 15:53:41,777] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:53:42,136] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:D>V +[2026-08-22 15:53:48,406] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 15:53:48,756] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:T>R +[2026-08-22 15:54:07,524] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=230K, U=1.306e8) +[2026-08-22 15:54:07,917] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:K>S +[2026-08-22 15:54:22,735] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRVTNNRVKKKASVAKGEEEVDKSRDKDV (steps=20, Q=0.55, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep007_1_20.npz +[2026-08-22 15:54:23,094] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:V>G +[2026-08-22 15:54:26,522] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=228K, U=1.099e8) +[2026-08-22 15:54:26,532] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['52:T>S'] +[2026-08-22 15:54:26,903] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 15:54:26,944] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 15:54:27,208] [INFO] [pseudo_labels.py:75] 伪标签回流: 63 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 504 条） +[2026-08-22 15:54:37,352] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2356 +[2026-08-22 15:54:37,353] [INFO] [train_post.py:1185] [ep 20] alpha=0.981 buffer=800 | wt=KDEGVGPSTDDETSSGKVVK | 7504s +[2026-08-22 15:54:37,848] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 15:55:40,367] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=229K, U=1.094e8) +[2026-08-22 15:55:40,370] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['7:K>V'] +[2026-08-22 15:55:40,768] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:R>W;61:G>W;62:K>W +[2026-08-22 15:55:45,546] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=208K, U=1.269e8) +[2026-08-22 15:55:45,909] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:G>S +[2026-08-22 15:55:48,777] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=200K, U=1.014e8) +[2026-08-22 15:55:49,187] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:R>S +[2026-08-22 15:56:02,294] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=212K, U=1.011e8) +[2026-08-22 15:56:02,662] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:P>V;55:T>V;73:D>V +[2026-08-22 15:56:03,294] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=222K, U=1.133e8) +[2026-08-22 15:56:03,644] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:Q>R +[2026-08-22 15:56:27,520] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 15:56:36,548] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_07/denovo21_s20.cif +[2026-08-22 15:56:36,555] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GAVDTGSRTEDESPKRTVPVEGVVPGVGAS... n_res=80 +[2026-08-22 15:56:36,570] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 15:56:36,570] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 15:57:21,689] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.120e8) +[2026-08-22 15:57:21,697] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:S>P +[2026-08-22 15:57:22,052] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:A>Y +[2026-08-22 15:57:51,624] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=199K, U=1.003e8) +[2026-08-22 15:57:52,048] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:G>A +[2026-08-22 15:57:58,131] [INFO] [train_post.py:710] Survivor mutant: APEPEGKTGRSAVEDATVPEEKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo159_s20_ep000_0_20.npz +[2026-08-22 15:57:58,506] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:V>W;14:E>W;15:D>W +[2026-08-22 15:58:19,161] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep005_0_20.npz +[2026-08-22 15:58:19,519] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:P>R +[2026-08-22 15:58:26,829] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRVVNNRVKKKASVAKGEEEVVKSRDKDV (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep007_2_20.npz +[2026-08-22 15:58:27,181] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>L +[2026-08-22 15:58:45,251] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.5912951231002808, 308.06680738925934, 0.0) +[2026-08-22 15:59:04,716] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.007e8) +[2026-08-22 15:59:04,725] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>S +[2026-08-22 15:59:16,131] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3829 +[2026-08-22 15:59:16,132] [INFO] [train_post.py:1185] [ep 20] alpha=0.981 buffer=780 | wt=RETDDDGEKARRAVGDSSAP | 9922s +[2026-08-22 15:59:16,620] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 15:59:18,872] [INFO] [train_post.py:841] Quick-check passed: U=-1365240.9 kcal/mol, initiating dual-path exploration +[2026-08-22 15:59:47,073] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=206K, U=1.116e8) +[2026-08-22 15:59:47,073] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['34:G>A'] +[2026-08-22 15:59:47,514] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:G>Q +[2026-08-22 15:59:52,232] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=231K, U=1.072e8) +[2026-08-22 15:59:52,629] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:G>V +[2026-08-22 16:00:06,821] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:00:07,202] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:V>S;7:V>G;8:K>S +[2026-08-22 16:00:22,847] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.027040481567383, 260.0, 0.0) +[2026-08-22 16:00:38,792] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEELVDKSRDKDV (steps=20, Q=0.57, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep007_3_20.npz +[2026-08-22 16:00:39,099] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:00:39,127] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 16:00:39,376] [INFO] [pseudo_labels.py:75] 伪标签回流: 67 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 536 条） +[2026-08-22 16:00:41,945] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep005_1_20.npz +[2026-08-22 16:00:42,291] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:A>R +[2026-08-22 16:00:42,389] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #47-#56) +[2026-08-22 16:00:42,734] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:Q>R +[2026-08-22 16:00:46,835] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.851176500320435, 307.4534351825714, 0.0) +[2026-08-22 16:01:24,898] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 329.5801649093628, 0.0) +[2026-08-22 16:01:34,977] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:01:35,337] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:G>S +[2026-08-22 16:01:39,789] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=217K, U=1.117e8) +[2026-08-22 16:01:40,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:R>W +[2026-08-22 16:02:06,371] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 16:02:09,311] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:02:09,703] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>R +[2026-08-22 16:02:10,920] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=246K, U=1.058e8) +[2026-08-22 16:02:11,358] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:G>Q +[2026-08-22 16:02:14,714] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.274 +[2026-08-22 16:02:46,526] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:02:46,894] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:R>K +[2026-08-22 16:02:46,976] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=268K, U=1.236e8) +[2026-08-22 16:02:47,353] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:Q>G;42:Q>G +[2026-08-22 16:02:58,581] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT +[2026-08-22 16:02:58,963] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>C +[2026-08-22 16:03:01,991] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_00/denovo140_s20.cif +[2026-08-22 16:03:01,999] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GTTRRAGGSDTDTRSSDTTAAGPKAGDPKE... n_res=80 +[2026-08-22 16:03:02,029] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 16:03:02,029] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 16:03:25,948] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=190K, U=1.057e8) +[2026-08-22 16:03:26,307] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:G>V +[2026-08-22 16:03:56,746] [INFO] [train_post.py:710] Survivor mutant: APEPEGKTGRSAVEDATVPEEKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGGKGVKDTKAPKGVSGDAVAG (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo159_s20_ep000_1_20.npz +[2026-08-22 16:03:57,121] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:E>V;6:G>V +[2026-08-22 16:04:38,954] [INFO] [train_post.py:710] Survivor mutant: PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP (steps=20, Q=0.71, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep006_0_20.npz +[2026-08-22 16:04:39,463] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:G>N +[2026-08-22 16:04:45,989] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.029e8) +[2026-08-22 16:04:45,994] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['39:R>K'] +[2026-08-22 16:04:46,399] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:K>Q +[2026-08-22 16:04:47,321] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=194K, U=1.017e8) +[2026-08-22 16:04:47,322] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 16:04:47,339] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=PAVTSKKDAGKVAADRPVEP | 1451s +[2026-08-22 16:04:49,165] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 16:05:05,914] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=209K, U=1.070e8) +[2026-08-22 16:05:05,941] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['71:E>C'] +[2026-08-22 16:05:06,256] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:05:06,275] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPR... (n_res=80) +[2026-08-22 16:05:06,378] [INFO] [pseudo_labels.py:75] 伪标签回流: 70 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 560 条） +[2026-08-22 16:05:12,035] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.033e8) +[2026-08-22 16:05:51,046] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 306/400 (T=308K, U=1.032e8) +[2026-08-22 16:05:51,432] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:A>Q;25:V>Q;26:A>Q +[2026-08-22 16:05:55,458] [INFO] [train_post.py:841] Quick-check passed: U=-1360743.5 kcal/mol, initiating dual-path exploration +[2026-08-22 16:06:11,193] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=231K, U=1.166e8) +[2026-08-22 16:06:11,197] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['5:E>V', '6:G>V'] +[2026-08-22 16:06:11,589] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:06:11,622] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: APEPEGKTGRSAVEDATVPE... (n_res=80) +[2026-08-22 16:06:11,928] [INFO] [pseudo_labels.py:75] 伪标签回流: 70 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 560 条） +[2026-08-22 16:06:11,931] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=APEPEGKTGRSAVEDATVPE | 1775s +[2026-08-22 16:06:12,769] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 16:06:13,033] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 285.02391190826893, 0.0) +[2026-08-22 16:06:46,419] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=241K, U=1.127e8) +[2026-08-22 16:06:46,420] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['5:K>Q'] +[2026-08-22 16:06:46,824] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:K>Q;3:K>Q +[2026-08-22 16:06:58,200] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=241K, U=1.210e8) +[2026-08-22 16:06:58,572] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:V>M +[2026-08-22 16:07:28,594] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:07:28,998] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:G>A +[2026-08-22 16:07:43,221] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=203K, U=1.099e8) +[2026-08-22 16:07:43,608] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:V>Q +[2026-08-22 16:07:53,394] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 265.2350860238075, 0.0) +[2026-08-22 16:08:25,999] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=214K, U=1.120e8) +[2026-08-22 16:08:26,333] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:08:26,353] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PTTKGGPDVTGDDGGPDEDV... (n_res=80) +[2026-08-22 16:08:26,438] [INFO] [pseudo_labels.py:75] 伪标签回流: 70 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 560 条） +[2026-08-22 16:08:50,092] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=247K, U=1.076e8) +[2026-08-22 16:08:50,490] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>H +[2026-08-22 16:08:52,940] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.136 +[2026-08-22 16:09:01,403] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:09:02,672] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:G>L;54:P>V +[2026-08-22 16:09:03,147] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 283.55582827329636, 0.0) +[2026-08-22 16:09:10,781] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 16:09:44,758] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=237K, U=1.062e8) +[2026-08-22 16:09:44,770] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['25:V>Q'] +[2026-08-22 16:09:45,153] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:Q>G +[2026-08-22 16:09:47,898] [INFO] [train_post.py:710] Survivor mutant: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR (steps=20, Q=0.66, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo113_s20_ep001_0_20.npz +[2026-08-22 16:09:48,276] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:K>S +[2026-08-22 16:10:18,003] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:10:18,373] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:D>N +[2026-08-22 16:10:28,881] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:10:31,670] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:D>V +[2026-08-22 16:10:57,148] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=247K, U=1.209e8) +[2026-08-22 16:11:25,160] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=244K, U=1.421e8) +[2026-08-22 16:11:25,540] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>L;70:E>L;71:E>L +[2026-08-22 16:12:02,297] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=240K, U=1.058e8) +[2026-08-22 16:12:02,301] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['6:K>S'] +[2026-08-22 16:12:02,699] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:R>S +[2026-08-22 16:12:05,825] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 290.9975004196167, 0.0) +[2026-08-22 16:12:09,394] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=211K, U=1.136e8) +[2026-08-22 16:12:09,847] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>Y +[2026-08-22 16:12:12,548] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=184K, U=1.003e8) +[2026-08-22 16:12:12,559] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['61:D>V'] +[2026-08-22 16:12:54,009] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 306.60040152072906, 0.0) +[2026-08-22 16:13:05,174] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.73, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep007_0_20.npz +[2026-08-22 16:13:05,549] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>L +[2026-08-22 16:13:24,915] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:13:25,270] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:P>Q +[2026-08-22 16:13:31,458] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 16:13:32,894] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLVLLSRDKDV (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep008_0_20.npz +[2026-08-22 16:13:33,248] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:R>V;54:P>N;55:T>V +[2026-08-22 16:14:09,107] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:14:09,456] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:T>D;15:S>D +[2026-08-22 16:14:23,645] [INFO] [train_post.py:710] Survivor mutant: YAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS (steps=20, Q=0.66, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo21_s20_ep000_0_20.npz +[2026-08-22 16:14:24,030] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>N +[2026-08-22 16:14:27,871] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.442815601825714, 307.8241356611252, 0.0) +[2026-08-22 16:14:37,633] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=253K, U=1.015e8) +[2026-08-22 16:14:37,637] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['45:R>S'] +[2026-08-22 16:14:38,027] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:T>D +[2026-08-22 16:14:45,388] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:14:45,393] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>S +[2026-08-22 16:14:53,532] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=217K, U=1.023e8) +[2026-08-22 16:14:53,537] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:V>Q;27:E>Q +[2026-08-22 16:14:53,906] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:14:53,945] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 16:14:54,161] [INFO] [pseudo_labels.py:75] 伪标签回流: 74 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 592 条） +[2026-08-22 16:15:39,971] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=234K, U=1.081e8) +[2026-08-22 16:15:40,336] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:R>I +[2026-08-22 16:15:42,384] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep006_0_20.npz +[2026-08-22 16:15:42,384] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:G>R +[2026-08-22 16:15:42,697] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:15:42,726] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPR... (n_res=80) +[2026-08-22 16:15:42,868] [INFO] [pseudo_labels.py:75] 伪标签回流: 75 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 600 条） +[2026-08-22 16:15:43,888] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:15:44,261] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:V>W;35:E>W +[2026-08-22 16:16:02,502] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.70438814163208, 260.87030255794525, 0.0) +[2026-08-22 16:16:04,156] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 280.7823551297188, 0.0) +[2026-08-22 16:16:25,142] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=253K, U=1.048e8) +[2026-08-22 16:16:25,506] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:P>D +[2026-08-22 16:16:30,552] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=221K, U=1.161e8) +[2026-08-22 16:16:30,938] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>N +[2026-08-22 16:16:38,938] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=203K, U=1.053e8) +[2026-08-22 16:16:39,324] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:G>A +[2026-08-22 16:17:14,448] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:17:14,805] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>T +[2026-08-22 16:17:15,554] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:17:15,569] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:T>S +[2026-08-22 16:17:15,924] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:T>V +[2026-08-22 16:18:00,535] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=251K, U=1.052e8) +[2026-08-22 16:18:00,736] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVLLSIDKDV (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep008_1_20.npz +[2026-08-22 16:18:00,919] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:G>V +[2026-08-22 16:18:01,117] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:D>N;35:D>M;36:G>M +[2026-08-22 16:18:11,033] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=209K, U=1.026e8) +[2026-08-22 16:18:11,401] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>E +[2026-08-22 16:18:35,366] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=226K, U=1.080e8) +[2026-08-22 16:18:35,372] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['1:G>N'] +[2026-08-22 16:18:35,377] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:G>N +[2026-08-22 16:18:35,377] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:G>N +[2026-08-22 16:18:35,763] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:T>N +[2026-08-22 16:18:51,493] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR +[2026-08-22 16:18:51,880] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:P>A +[2026-08-22 16:19:07,914] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=198K, U=1.097e8) +[2026-08-22 16:19:07,926] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>S +[2026-08-22 16:19:10,899] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 329.1705486178398, 0.0) +[2026-08-22 16:19:37,426] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 292/400 (T=277K, U=1.085e8) +[2026-08-22 16:19:37,791] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:E>T +[2026-08-22 16:20:03,740] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSANMMVRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVLLSRDKDV (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep008_2_20.npz +[2026-08-22 16:20:04,100] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:N>I +[2026-08-22 16:20:09,397] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=255K, U=1.043e8) +[2026-08-22 16:20:09,780] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:G>Q +[2026-08-22 16:20:29,848] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=188K, U=1.212e8) +[2026-08-22 16:20:30,014] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=197K, U=1.102e8) +[2026-08-22 16:20:30,257] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:G>A +[2026-08-22 16:20:30,449] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:T>N +[2026-08-22 16:20:32,327] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 16:20:47,074] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:20:47,463] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G;41:Q>G +[2026-08-22 16:21:08,711] [INFO] [train_post.py:710] Survivor mutant: GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG (steps=20, Q=0.59, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo140_s20_ep000_0_20.npz +[2026-08-22 16:21:09,074] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:T>E +[2026-08-22 16:21:20,483] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=225K, U=1.149e8) +[2026-08-22 16:21:20,488] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['18:E>T'] +[2026-08-22 16:21:20,874] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>G;67:D>G;68:V>G +[2026-08-22 16:21:45,004] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:21:45,007] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:T>S;56:G>S +[2026-08-22 16:21:45,008] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:T>S;56:G>Y +[2026-08-22 16:21:53,350] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=211K, U=1.058e8) +[2026-08-22 16:21:53,730] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:T>W +[2026-08-22 16:22:17,034] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 248/400 (T=237K, U=1.069e8) +[2026-08-22 16:22:17,403] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>R;37:V>R +[2026-08-22 16:22:33,036] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=207K, U=1.018e8) +[2026-08-22 16:22:33,416] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:22:33,435] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: YAVDTGSRTEDESPKRTVPV... (n_res=80) +[2026-08-22 16:22:33,610] [INFO] [pseudo_labels.py:75] 伪标签回流: 78 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 624 条） +[2026-08-22 16:22:33,614] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=YAVDTGSRTEDESPKRTVPV | 1391s +[2026-08-22 16:22:34,294] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 16:22:38,433] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=226K, U=1.107e8) +[2026-08-22 16:22:38,790] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:22:38,802] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PAVTSKKDAGKVAADRPVEP... (n_res=80) +[2026-08-22 16:22:38,871] [INFO] [pseudo_labels.py:75] 伪标签回流: 78 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 624 条） +[2026-08-22 16:23:01,894] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.753177165985107, 260.0, 0.0) +[2026-08-22 16:23:16,593] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep008_0_20.npz +[2026-08-22 16:23:16,969] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:V>S;8:K>S +[2026-08-22 16:23:35,567] [INFO] [train_post.py:710] Survivor mutant: PTTKGGPDVTGDDGGPDEDVGAKKTPTKVKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep007_0_20.npz +[2026-08-22 16:23:35,884] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:23:35,905] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PTTKGGPDVTGDDGGPDEDV... (n_res=80) +[2026-08-22 16:23:36,179] [INFO] [pseudo_labels.py:75] 伪标签回流: 80 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 640 条） +[2026-08-22 16:23:46,134] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=225K, U=1.218e8) +[2026-08-22 16:23:46,510] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:E>V +[2026-08-22 16:23:56,781] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=252K, U=1.031e8) +[2026-08-22 16:23:56,849] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 322.954309463501, 0.0) +[2026-08-22 16:23:57,149] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:P>A;56:T>D +[2026-08-22 16:24:12,715] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:24:13,067] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:S>V +[2026-08-22 16:24:29,274] [INFO] [train_post.py:710] Survivor mutant: VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGRRGDPEETSREARDGRRPTNNRVKKKASVAKGEEEVLLSRDKDV (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep008_3_20.npz +[2026-08-22 16:24:29,589] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:24:29,633] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 16:24:29,740] [INFO] [pseudo_labels.py:75] 伪标签回流: 81 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 648 条） +[2026-08-22 16:25:14,716] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:25:15,061] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:R>C +[2026-08-22 16:25:46,809] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=276K, U=1.191e8) +[2026-08-22 16:25:46,814] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['8:K>S'] +[2026-08-22 16:25:47,215] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:Q>G +[2026-08-22 16:25:50,693] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=227K, U=1.018e8) +[2026-08-22 16:25:51,076] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:T>E;3:T>E;4:R>E +[2026-08-22 16:26:03,399] [INFO] [train_post.py:710] Survivor mutant: APEPEGKTGRSAVEDATVPEVKSESGTTPSSGVWEEEDDSRDERGSDTVPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo159_s20_ep001_0_20.npz +[2026-08-22 16:26:03,737] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:26:03,770] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: APEPEGKTGRSAVEDATVPE... (n_res=80) +[2026-08-22 16:26:03,905] [INFO] [pseudo_labels.py:75] 伪标签回流: 82 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 656 条） +[2026-08-22 16:26:16,537] [INFO] [train_post.py:710] Survivor mutant: RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTVGGERVDVRRSGRAPTKVGAASTEVV (steps=20, Q=0.54, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo153_s20_ep020_0_20.npz +[2026-08-22 16:26:16,899] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:G>S;75:A>S +[2026-08-22 16:27:46,568] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=225K, U=1.026e8) +[2026-08-22 16:27:46,569] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['2:T>E'] +[2026-08-22 16:27:46,726] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>E +[2026-08-22 16:27:47,086] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:E>D +[2026-08-22 16:27:56,361] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=181K, U=1.275e8) +[2026-08-22 16:27:56,712] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:T>S +[2026-08-22 16:28:01,767] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 254/400 (T=289K, U=1.208e8) +[2026-08-22 16:28:02,120] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:K>R +[2026-08-22 16:28:15,856] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep008_1_20.npz +[2026-08-22 16:28:16,238] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:V>S;7:V>S +[2026-08-22 16:29:25,290] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 268.82000598311424, 0.0) +[2026-08-22 16:29:33,170] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.053e8) +[2026-08-22 16:29:33,493] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:29:33,503] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RVVGVRAPTADKASTSGGDG... (n_res=80) +[2026-08-22 16:29:33,623] [INFO] [pseudo_labels.py:75] 伪标签回流: 84 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 672 条） +[2026-08-22 16:29:34,021] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.0675 +[2026-08-22 16:29:34,022] [INFO] [train_post.py:1185] [ep 20] alpha=0.985 buffer=520 | wt=RVVGVRAPTADKASTSGGDG | 12239s +[2026-08-22 16:29:35,239] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 16:29:48,810] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=232K, U=1.134e8) +[2026-08-22 16:29:49,132] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:29:49,139] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GTERRAGGSDTDTRSSDTTA... (n_res=80) +[2026-08-22 16:29:49,217] [INFO] [pseudo_labels.py:75] 伪标签回流: 84 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 672 条） +[2026-08-22 16:29:49,220] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=GTERRAGGSDTDTRSSDTTA | 1430s +[2026-08-22 16:29:50,911] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 16:30:08,650] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 297.5425894856453, 0.0) +[2026-08-22 16:30:13,576] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=248K, U=1.030e8) +[2026-08-22 16:30:31,522] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 273.2298618555069, 0.0) +[2026-08-22 16:30:40,839] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:30:40,840] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:K>S +[2026-08-22 16:30:41,230] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:K>S +[2026-08-22 16:31:01,358] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 254/400 (T=295K, U=1.003e8) +[2026-08-22 16:31:01,359] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['6:V>S', '7:V>S'] +[2026-08-22 16:31:01,775] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:G>S;42:G>Q +[2026-08-22 16:31:08,523] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.721855044364929, 288.34790539741516, 0.0) +[2026-08-22 16:31:26,884] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:31:27,256] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:E>V +[2026-08-22 16:31:35,320] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 319.1341736316681, 0.0) +[2026-08-22 16:31:45,230] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 277.54895782470703, 0.0) +[2026-08-22 16:31:47,940] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:31:48,372] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:Y>N +[2026-08-22 16:32:22,309] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:32:22,674] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:G>R +[2026-08-22 16:32:36,781] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=182K, U=1.064e8) +[2026-08-22 16:32:37,199] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:G>S +[2026-08-22 16:32:52,358] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:32:52,730] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:D>M;36:G>M +[2026-08-22 16:32:53,832] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:32:54,182] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:R>Q +[2026-08-22 16:33:34,409] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKSKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep008_2_20.npz +[2026-08-22 16:33:34,788] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:Q>G +[2026-08-22 16:33:42,314] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=205K, U=1.030e8) +[2026-08-22 16:33:42,710] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:D>N +[2026-08-22 16:33:44,276] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=263K, U=1.120e8) +[2026-08-22 16:33:44,706] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:T>Y +[2026-08-22 16:34:12,534] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=220K, U=1.030e8) +[2026-08-22 16:34:12,890] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:R>D +[2026-08-22 16:34:18,386] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=204K, U=1.004e8) +[2026-08-22 16:34:18,424] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:D>A;34:G>A +[2026-08-22 16:34:25,982] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 284.58680695295334, 0.0) +[2026-08-22 16:34:54,590] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=247K, U=1.034e8) +[2026-08-22 16:34:54,974] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:R>V;77:D>V;80:V>Y +[2026-08-22 16:35:16,642] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep008_0_20.npz +[2026-08-22 16:35:16,996] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:D>Q +[2026-08-22 16:35:40,965] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:35:41,365] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:V>A +[2026-08-22 16:35:41,573] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=185K, U=1.058e8) +[2026-08-22 16:35:41,972] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:Y>N +[2026-08-22 16:36:02,808] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 16:36:03,155] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:36:03,186] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 16:36:03,404] [INFO] [pseudo_labels.py:75] 伪标签回流: 86 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 688 条） +[2026-08-22 16:36:07,388] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 273.4153131246567, 0.0) +[2026-08-22 16:36:08,447] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=263K, U=1.153e8) +[2026-08-22 16:36:08,832] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:V>W +[2026-08-22 16:36:28,255] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=261K, U=1.093e8) +[2026-08-22 16:36:28,613] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>T +[2026-08-22 16:36:31,112] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=198K, U=1.148e8) +[2026-08-22 16:36:31,509] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>R;36:G>R;37:V>R +[2026-08-22 16:37:03,101] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=216K, U=1.050e8) +[2026-08-22 16:37:03,419] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:37:03,446] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPR... (n_res=80) +[2026-08-22 16:37:03,555] [INFO] [pseudo_labels.py:75] 伪标签回流: 86 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 688 条） +[2026-08-22 16:37:20,498] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:37:20,856] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:V>S +[2026-08-22 16:37:27,251] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2023 +[2026-08-22 16:37:27,256] [INFO] [train_post.py:1185] [ep 20] alpha=0.983 buffer=700 | wt=KQKKKKEPTEGPDRPAGPDS | 11495s +[2026-08-22 16:37:27,796] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 16:37:35,055] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=198K, U=1.160e8) +[2026-08-22 16:37:35,055] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['1:Y>N'] +[2026-08-22 16:37:35,060] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 16:37:35,060] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 16:37:35,060] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 16:37:35,446] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:V>Y +[2026-08-22 16:37:48,426] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=197K, U=1.015e8) +[2026-08-22 16:37:48,794] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:R>D +[2026-08-22 16:38:04,912] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.8735976219177246, 283.9962450414896, 0.0) +[2026-08-22 16:38:08,200] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=215K, U=1.126e8) +[2026-08-22 16:38:08,617] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:G>S +[2026-08-22 16:38:35,681] [INFO] [train_post.py:710] Survivor mutant: VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRRRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLVLLSRDKDV (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep009_0_20.npz +[2026-08-22 16:38:36,044] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:D>R;51:G>R +[2026-08-22 16:38:36,405] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=245K, U=1.096e8) +[2026-08-22 16:39:06,533] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=215K, U=1.016e8) +[2026-08-22 16:39:06,544] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:T>S;55:V>S;56:G>S +[2026-08-22 16:39:06,904] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:V>S +[2026-08-22 16:39:19,705] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:39:20,074] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:T>D;14:R>D;15:S>E +[2026-08-22 16:39:24,139] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 16:39:34,950] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_05/denovo123_s20.cif +[2026-08-22 16:39:34,957] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: ETATSDTKGEKPPESSPGPEVTERGDAGSA... n_res=80 +[2026-08-22 16:39:34,973] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 16:39:34,973] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 16:39:35,574] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=192K, U=1.031e8) +[2026-08-22 16:39:35,574] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['24:G>S'] +[2026-08-22 16:39:35,583] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 16:39:41,286] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=207K, U=1.109e8) +[2026-08-22 16:39:41,464] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=244K, U=1.032e8) +[2026-08-22 16:39:41,490] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:E>T +[2026-08-22 16:39:41,662] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:E>G +[2026-08-22 16:40:18,916] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=207K, U=1.036e8) +[2026-08-22 16:40:19,304] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:G>R;37:V>R;51:G>R +[2026-08-22 16:40:25,429] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.9975514113903046, 323.48625898361206, 0.0) +[2026-08-22 16:40:34,469] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=186K, U=1.080e8) +[2026-08-22 16:40:34,476] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['55:V>S'] +[2026-08-22 16:40:34,483] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 16:40:34,483] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 16:40:34,871] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:V>P;4:G>P;55:V>P +[2026-08-22 16:40:57,169] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 16:41:08,069] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=191K, U=1.018e8) +[2026-08-22 16:41:08,074] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['13:T>D'] +[2026-08-22 16:41:08,435] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:P>D +[2026-08-22 16:41:34,759] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=214K, U=1.025e8) +[2026-08-22 16:41:47,861] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:41:48,237] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:G>Q;41:G>Q +[2026-08-22 16:42:08,724] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:42:09,088] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:P>T +[2026-08-22 16:42:22,891] [INFO] [train_post.py:841] Quick-check passed: U=-1368832.4 kcal/mol, initiating dual-path exploration +[2026-08-22 16:42:26,695] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=199K, U=1.103e8) +[2026-08-22 16:42:26,711] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:G>P'] +[2026-08-22 16:42:26,716] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 16:42:26,716] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 16:42:30,065] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRRRGDPEETSREARDRRRPTNNRVKKKASVAKGLLLVLLSRDKDV (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep009_1_20.npz +[2026-08-22 16:42:30,453] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:L>V;75:S>V +[2026-08-22 16:43:12,512] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=196K, U=1.006e8) +[2026-08-22 16:43:12,512] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['62:P>D'] +[2026-08-22 16:43:12,881] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:R>E +[2026-08-22 16:43:32,395] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.6945650577545166, 267.4551223218441, 0.0) +[2026-08-22 16:43:47,628] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.063e8) +[2026-08-22 16:43:48,021] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:A>T +[2026-08-22 16:43:48,078] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.11210823059082, 317.2200149297714, 0.0) +[2026-08-22 16:44:04,750] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 270.25542107224464, 0.0) +[2026-08-22 16:44:17,569] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=275K, U=1.069e8) +[2026-08-22 16:44:17,954] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:G>Q +[2026-08-22 16:44:41,405] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 245/400 (T=245K, U=1.006e8) +[2026-08-22 16:44:41,797] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:V>Y +[2026-08-22 16:44:47,195] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:44:47,603] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:D>A +[2026-08-22 16:44:48,446] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=196K, U=1.094e8) +[2026-08-22 16:44:48,455] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:R>E'] +[2026-08-22 16:44:48,818] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:V>D +[2026-08-22 16:45:05,907] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:45:06,289] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:V>S +[2026-08-22 16:45:21,846] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:45:22,223] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:G>W +[2026-08-22 16:45:32,913] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.79041051864624, 303.1464457511902, 0.0) +[2026-08-22 16:45:34,810] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.247 +[2026-08-22 16:46:07,028] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 277/400 (T=313K, U=1.022e8) +[2026-08-22 16:46:07,033] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['22:A>T'] +[2026-08-22 16:46:07,404] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:T>R;74:T>R +[2026-08-22 16:46:27,623] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=203K, U=1.172e8) +[2026-08-22 16:46:27,996] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:K>W;64:V>W +[2026-08-22 16:46:45,999] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep009_0_20.npz +[2026-08-22 16:46:46,388] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:Q>G +[2026-08-22 16:46:51,963] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:46:52,326] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:Q>R +[2026-08-22 16:46:57,671] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=231K, U=1.343e8) +[2026-08-22 16:46:58,068] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:G>S +[2026-08-22 16:47:04,758] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=214K, U=1.121e8) +[2026-08-22 16:47:04,776] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 16:47:05,177] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:D>A +[2026-08-22 16:47:09,899] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=256K, U=1.093e8) +[2026-08-22 16:47:09,910] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['80:V>Y'] +[2026-08-22 16:47:10,285] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:47:10,349] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VRARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 16:47:10,432] [INFO] [pseudo_labels.py:75] 伪标签回流: 89 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 712 条） +[2026-08-22 16:47:35,273] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=229K, U=1.021e8) +[2026-08-22 16:47:35,656] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:K>E +[2026-08-22 16:47:45,002] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.185e8) +[2026-08-22 16:47:45,362] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:P>L +[2026-08-22 16:48:09,837] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 260.0, 0.0) +[2026-08-22 16:48:32,528] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_05/denovo126_s20.cif +[2026-08-22 16:48:32,536] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: PPGGPVPSKGKTETGAEKERSATRKVREPA... n_res=80 +[2026-08-22 16:48:32,550] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 16:48:32,550] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 16:48:46,373] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=221K, U=1.276e8) +[2026-08-22 16:48:46,378] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['56:G>S'] +[2026-08-22 16:48:46,796] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:V>S +[2026-08-22 16:48:53,863] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=261K, U=1.054e8) +[2026-08-22 16:48:53,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>E +[2026-08-22 16:48:54,231] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>Y;5:R>V +[2026-08-22 16:48:55,353] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=238K, U=1.223e8) +[2026-08-22 16:48:55,760] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:G>Q +[2026-08-22 16:49:14,535] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.080e8) +[2026-08-22 16:49:21,877] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 279.26189559698105, 0.0) +[2026-08-22 16:49:24,577] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:49:24,590] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 16:49:24,996] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:D>N +[2026-08-22 16:49:38,968] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=194K, U=1.045e8) +[2026-08-22 16:49:38,969] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['27:D>A'] +[2026-08-22 16:49:44,644] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=205K, U=1.041e8) +[2026-08-22 16:49:45,026] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:G>E +[2026-08-22 16:49:59,083] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 340/400 (T=303K, U=1.221e8) +[2026-08-22 16:49:59,443] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:Q>R +[2026-08-22 16:50:32,175] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:50:32,540] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:G>L +[2026-08-22 16:50:46,244] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=248K, U=1.015e8) +[2026-08-22 16:50:46,253] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['55:V>S'] +[2026-08-22 16:50:46,262] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 16:50:46,669] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:T>S +[2026-08-22 16:50:50,235] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=212K, U=1.016e8) +[2026-08-22 16:50:57,939] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 275.87068367004395, 0.0) +[2026-08-22 16:51:30,356] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 16:51:30,729] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:G>Q;56:E>Q +[2026-08-22 16:51:31,267] [INFO] [train_post.py:841] Quick-check passed: U=-1344860.4 kcal/mol, initiating dual-path exploration +[2026-08-22 16:51:54,845] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=211K, U=1.084e8) +[2026-08-22 16:51:55,211] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:Q>R +[2026-08-22 16:51:57,106] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=205K, U=1.119e8) +[2026-08-22 16:51:57,126] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['11:D>N'] +[2026-08-22 16:51:57,149] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 16:51:57,149] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 16:51:57,531] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:V>G +[2026-08-22 16:52:05,776] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=232K, U=1.045e8) +[2026-08-22 16:52:06,159] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:T>W +[2026-08-22 16:52:12,673] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:52:13,076] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>D +[2026-08-22 16:52:16,484] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=206K, U=1.013e8) +[2026-08-22 16:52:16,854] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>K +[2026-08-22 16:52:17,071] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.8816611766815186, 330.0, 0.0) +[2026-08-22 16:52:35,532] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 124/400 (T=190K, U=1.115e8) +[2026-08-22 16:52:35,544] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 16:52:35,544] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 16:52:35,971] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:G>V;22:G>V +[2026-08-22 16:53:28,688] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=179K, U=1.012e8) +[2026-08-22 16:53:29,104] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:Y>C +[2026-08-22 16:53:36,116] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:53:36,492] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:S>D +[2026-08-22 16:54:00,898] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=203K, U=1.101e8) +[2026-08-22 16:54:01,274] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>K +[2026-08-22 16:54:07,626] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQGQQEPDTGGRTTTGPQGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep009_1_20.npz +[2026-08-22 16:54:08,008] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>Q;39:G>Q;40:Q>G +[2026-08-22 16:54:19,816] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=225K, U=1.097e8) +[2026-08-22 16:54:19,821] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 16:54:19,942] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=234K, U=1.009e8) +[2026-08-22 16:54:19,955] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['8:T>W'] +[2026-08-22 16:54:23,949] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=267K, U=1.054e8) +[2026-08-22 16:54:23,959] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['33:Q>R'] +[2026-08-22 16:54:24,354] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:Q>R +[2026-08-22 16:54:27,201] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 262.4704006910324, 0.0) +[2026-08-22 16:54:30,250] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.265 +[2026-08-22 16:54:54,354] [INFO] [train_post.py:710] Survivor mutant: RVVGVRAPTADKASTSGGDVVVKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTVGGERVDVRRSGRAPTKVGAASTEVV (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo153_s20_ep022_0_20.npz +[2026-08-22 16:54:54,714] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:54:54,731] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RVVGVRAPTADKASTSGGDV... (n_res=80) +[2026-08-22 16:54:54,820] [INFO] [pseudo_labels.py:75] 伪标签回流: 91 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 728 条） +[2026-08-22 16:55:13,974] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.239907264709473, 314.1022136211395, 0.0) +[2026-08-22 16:55:20,669] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=220K, U=1.024e8) +[2026-08-22 16:55:20,669] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['15:S>D'] +[2026-08-22 16:55:20,670] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:P>D +[2026-08-22 16:55:20,670] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>E +[2026-08-22 16:55:21,030] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:K>E +[2026-08-22 16:55:38,152] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.102e8) +[2026-08-22 16:55:38,163] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 16:55:38,163] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 16:55:41,984] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:55:41,985] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:K>S +[2026-08-22 16:55:41,985] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 16:56:29,224] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 283/400 (T=270K, U=1.002e8) +[2026-08-22 16:56:29,228] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['35:A>K'] +[2026-08-22 16:56:29,604] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:G>K +[2026-08-22 16:56:30,917] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=265K, U=1.210e8) +[2026-08-22 16:56:31,320] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:Q>E;64:K>Q +[2026-08-22 16:56:32,075] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:56:32,467] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:G>R +[2026-08-22 16:57:03,082] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.018e8) +[2026-08-22 16:57:03,461] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>D +[2026-08-22 16:57:03,525] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Unable to find AA mapping +[2026-08-22 16:57:03,525] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:T>D;14:R>D;15:S>D +[2026-08-22 16:57:03,877] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:R>Q +[2026-08-22 16:57:04,322] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 275/400 (T=287K, U=1.069e8) +[2026-08-22 16:57:04,322] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['32:Q>R'] +[2026-08-22 16:57:04,682] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>R +[2026-08-22 16:58:15,321] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=203K, U=1.154e8) +[2026-08-22 16:58:15,682] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.4211 +[2026-08-22 16:58:15,682] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=380 | wt=PTTKGGPDVTGDDGGPDEDV | 10270s +[2026-08-22 16:58:16,230] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 16:58:28,238] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 277.2060650885105, 0.0) +[2026-08-22 16:58:30,922] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.2282604575157, 0.0) +[2026-08-22 16:58:47,063] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.392503321170807, 295.9531973004341, 0.0) +[2026-08-22 16:58:59,462] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=218K, U=1.196e8) +[2026-08-22 16:58:59,828] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:T>G +[2026-08-22 16:59:04,946] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=277K, U=1.082e8) +[2026-08-22 16:59:04,946] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['51:G>R'] +[2026-08-22 16:59:06,018] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:R>L +[2026-08-22 16:59:09,583] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=280K, U=1.024e8) +[2026-08-22 16:59:26,056] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 300/400 (T=323K, U=1.022e8) +[2026-08-22 16:59:26,427] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 16:59:26,462] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 16:59:26,683] [INFO] [pseudo_labels.py:75] 伪标签回流: 91 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 728 条） +[2026-08-22 16:59:45,032] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:59:45,033] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 24:G>S +[2026-08-22 16:59:47,810] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 16:59:48,181] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:P>T;30:S>T;49:V>Q +[2026-08-22 17:00:06,810] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:00:07,202] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>Q;37:T>Q +[2026-08-22 17:00:39,116] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.020419061183929, 330.0, 0.0) +[2026-08-22 17:00:51,971] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 304.6057441830635, 0.0) +[2026-08-22 17:00:56,466] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=222K, U=1.177e8) +[2026-08-22 17:00:56,891] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:R>G +[2026-08-22 17:01:11,290] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=258K, U=1.049e8) +[2026-08-22 17:01:11,677] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:L>Y +[2026-08-22 17:01:52,896] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 297.7920896112919, 0.0) +[2026-08-22 17:01:55,698] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:01:56,059] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>D +[2026-08-22 17:02:03,399] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:02:03,761] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>K +[2026-08-22 17:02:30,148] [INFO] [train_post.py:710] Survivor mutant: APEPEGKTGRSAVEDATVPEVKSESGTTTTSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo159_s20_ep005_0_20.npz +[2026-08-22 17:02:30,509] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:D>Q +[2026-08-22 17:02:32,789] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 17:02:33,229] [INFO] [train_post.py:710] Survivor mutant: PPGGPVPSKGKTETGAEKERSATRKVREPASEERQSQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo126_s20_ep000_0_20.npz +[2026-08-22 17:02:33,601] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>Q +[2026-08-22 17:02:41,501] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=219K, U=1.019e8) +[2026-08-22 17:02:48,961] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 297.3123173713684, 0.0) +[2026-08-22 17:02:59,256] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=227K, U=1.226e8) +[2026-08-22 17:02:59,634] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:A>R +[2026-08-22 17:03:12,408] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:03:12,409] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 17:03:12,409] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 17:03:12,409] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>S +[2026-08-22 17:03:12,409] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:T>S;55:V>S;56:G>S +[2026-08-22 17:03:12,409] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 17:03:20,277] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 305.1673914194107, 0.0) +[2026-08-22 17:03:34,308] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 274.34368896484375, 0.0) +[2026-08-22 17:03:47,190] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:03:54,230] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-22 17:03:54,491] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=235K, U=1.136e8) +[2026-08-22 17:03:54,868] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:T>R +[2026-08-22 17:04:09,269] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:04:09,628] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:Q>R +[2026-08-22 17:04:23,719] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=255K, U=1.004e8) +[2026-08-22 17:04:23,726] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:P>D +[2026-08-22 17:04:23,727] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:T>D;15:S>D +[2026-08-22 17:04:24,093] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>D +[2026-08-22 17:04:31,778] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=219K, U=1.010e8) +[2026-08-22 17:04:32,103] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:04:32,142] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: APEPEGKTGRSAVEDATVPE... (n_res=80) +[2026-08-22 17:04:32,516] [INFO] [pseudo_labels.py:75] 伪标签回流: 93 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 744 条） +[2026-08-22 17:04:37,157] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=231K, U=1.020e8) +[2026-08-22 17:04:37,571] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>Q;36:S>Q +[2026-08-22 17:04:37,613] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:04:37,624] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 17:04:37,624] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 17:04:37,624] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 54:T>S +[2026-08-22 17:04:37,625] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>P +[2026-08-22 17:04:37,625] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 17:04:48,786] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:04:49,175] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:Y>N +[2026-08-22 17:04:50,882] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=209K, U=1.034e8) +[2026-08-22 17:04:50,899] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 50:D>R;51:G>R +[2026-08-22 17:04:51,275] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:A>Y;74:L>Y +[2026-08-22 17:05:16,384] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:05:16,760] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G +[2026-08-22 17:06:06,955] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=212K, U=1.036e8) +[2026-08-22 17:06:06,960] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['74:T>R'] +[2026-08-22 17:06:07,338] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:V>R +[2026-08-22 17:06:30,385] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep010_0_20.npz +[2026-08-22 17:06:30,742] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:Q>R +[2026-08-22 17:06:31,259] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=219K, U=1.034e8) +[2026-08-22 17:06:31,277] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['35:A>Q'] +[2026-08-22 17:06:31,289] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:R>Q;35:A>Q +[2026-08-22 17:06:31,289] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q;36:S>Q;37:T>Q +[2026-08-22 17:06:31,289] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q +[2026-08-22 17:06:31,661] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:T>M;54:G>M;55:P>M +[2026-08-22 17:06:33,508] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=217K, U=1.056e8) +[2026-08-22 17:06:33,518] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['74:L>Y'] +[2026-08-22 17:06:33,847] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 263.98193979263306, 0.0) +[2026-08-22 17:06:33,933] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:R>L;72:V>L +[2026-08-22 17:06:37,113] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=262K, U=1.071e8) +[2026-08-22 17:06:37,478] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:P>A;37:D>A;38:R>A +[2026-08-22 17:06:55,402] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=206K, U=1.071e8) +[2026-08-22 17:06:55,817] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:D>N +[2026-08-22 17:07:26,662] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:07:45,126] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=278K, U=1.065e8) +[2026-08-22 17:07:45,130] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['39:Q>G'] +[2026-08-22 17:07:45,510] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:G>Q +[2026-08-22 17:07:50,854] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:07:50,854] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 17:08:15,214] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.015e8) +[2026-08-22 17:08:15,223] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:T>D +[2026-08-22 17:08:15,589] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:S>D +[2026-08-22 17:08:32,790] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.442651510238647, 330.0, 0.0) +[2026-08-22 17:08:38,871] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 299/400 (T=305K, U=1.088e8) +[2026-08-22 17:08:39,239] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:V>K +[2026-08-22 17:08:42,746] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=228K, U=1.112e8) +[2026-08-22 17:08:43,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:R>M +[2026-08-22 17:08:43,783] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:08:43,795] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 17:08:43,795] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S +[2026-08-22 17:08:47,573] [INFO] [train_post.py:710] Survivor mutant: VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRLRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep010_0_20.npz +[2026-08-22 17:08:47,889] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:08:47,949] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VRARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 17:08:48,142] [INFO] [pseudo_labels.py:75] 伪标签回流: 95 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 760 条） +[2026-08-22 17:08:48,540] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.3901 +[2026-08-22 17:08:48,540] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=440 | wt=VRARVVVPTGVVTSTRAGGA | 11972s +[2026-08-22 17:08:49,122] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 17:09:02,613] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep010_1_20.npz +[2026-08-22 17:09:02,966] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:Q>R +[2026-08-22 17:09:24,925] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 278/400 (T=262K, U=1.037e8) +[2026-08-22 17:09:24,942] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['11:D>N'] +[2026-08-22 17:09:25,318] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:Y>N +[2026-08-22 17:09:51,135] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:09:51,497] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:W>Q +[2026-08-22 17:10:03,419] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.093e8) +[2026-08-22 17:10:03,423] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:G>Q;42:G>Q;56:E>Q +[2026-08-22 17:10:03,423] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G;40:Q>G +[2026-08-22 17:10:03,423] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G;40:Q>G +[2026-08-22 17:10:03,840] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.1895 +[2026-08-22 17:10:03,841] [INFO] [train_post.py:1185] [ep 10] alpha=0.994 buffer=220 | wt=TAKTRVVKKGKSKRVTKKGV | 13452s +[2026-08-22 17:10:04,370] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 17:10:20,620] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=231K, U=1.069e8) +[2026-08-22 17:10:28,223] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=222K, U=1.032e8) +[2026-08-22 17:10:28,583] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:10:28,596] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PPGGPVPSKGKTETGAEKER... (n_res=80) +[2026-08-22 17:10:28,786] [INFO] [pseudo_labels.py:75] 伪标签回流: 96 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 768 条） +[2026-08-22 17:10:28,789] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=PPGGPVPSKGKTETGAEKER | 1134s +[2026-08-22 17:10:29,772] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 17:10:38,661] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 262.508576631546, 0.0) +[2026-08-22 17:10:50,400] [INFO] [train_post.py:710] Survivor mutant: PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKAVRGAKAPRVRREERPGGVVRAGRTEPTDTVATSSGGGDTRDTTGVRRAP (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep011_0_20.npz +[2026-08-22 17:10:50,405] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>K +[2026-08-22 17:10:50,722] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:10:50,749] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PTTKGGPDVTGDDGGPDEDV... (n_res=80) +[2026-08-22 17:10:50,857] [INFO] [pseudo_labels.py:75] 伪标签回流: 97 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 776 条） +[2026-08-22 17:11:23,025] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT +[2026-08-22 17:11:23,030] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:G>R +[2026-08-22 17:11:23,385] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:Q>R +[2026-08-22 17:11:35,462] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 318.316898226738, 0.0) +[2026-08-22 17:11:43,696] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.8649187088012695, 293.06953153014183, 0.0) +[2026-08-22 17:11:51,271] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=257K, U=1.046e8) +[2026-08-22 17:11:51,639] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:G>Y;76:D>Y;77:A>Y +[2026-08-22 17:11:53,874] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:11:54,266] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:T>A +[2026-08-22 17:12:04,674] [INFO] [train_post.py:710] Survivor mutant: NAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo21_s20_ep007_0_20.npz +[2026-08-22 17:12:05,055] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:Y>N +[2026-08-22 17:12:52,118] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:12:52,512] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:V>E +[2026-08-22 17:13:01,798] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:13:02,166] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>D +[2026-08-22 17:13:13,715] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 314.53340804576874, 0.0) +[2026-08-22 17:13:26,294] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=179K, U=1.092e8) +[2026-08-22 17:13:26,318] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 17:13:26,332] [INFO] [train_post.py:1185] [ep 10] alpha=0.993 buffer=260 | wt=PAVTSKKDAGKVAADRPVEP | 5570s +[2026-08-22 17:13:26,865] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 17:13:46,168] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=244K, U=1.022e8) +[2026-08-22 17:13:46,539] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:T>Q +[2026-08-22 17:14:06,317] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=190K, U=1.122e8) +[2026-08-22 17:14:06,321] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['1:Y>N'] +[2026-08-22 17:14:06,330] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 17:14:06,330] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 17:14:06,330] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 17:14:06,710] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:V>W +[2026-08-22 17:14:24,412] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 335/400 (T=297K, U=1.141e8) +[2026-08-22 17:14:24,776] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:A>G +[2026-08-22 17:14:25,385] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=197K, U=1.144e8) +[2026-08-22 17:14:25,773] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:D>V +[2026-08-22 17:14:36,875] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:14:37,246] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:G>Q +[2026-08-22 17:14:56,983] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=214K, U=1.011e8) +[2026-08-22 17:14:57,369] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:P>D +[2026-08-22 17:15:11,814] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.149e8) +[2026-08-22 17:15:12,219] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:A>W;34:W>V +[2026-08-22 17:15:54,769] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=216K, U=1.095e8) +[2026-08-22 17:15:54,778] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:A>S +[2026-08-22 17:16:16,515] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=227K, U=1.147e8) +[2026-08-22 17:16:16,900] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:16:16,916] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: NAVDTGSRTEDESPKRTVPV... (n_res=80) +[2026-08-22 17:16:17,468] [INFO] [pseudo_labels.py:75] 伪标签回流: 98 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 784 条） +[2026-08-22 17:16:40,282] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=238K, U=1.168e8) +[2026-08-22 17:16:40,607] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:16:40,633] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPR... (n_res=80) +[2026-08-22 17:16:41,360] [INFO] [pseudo_labels.py:75] 伪标签回流: 98 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 784 条） +[2026-08-22 17:16:41,711] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2986 +[2026-08-22 17:16:41,712] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=380 | wt=GATDEDGAGKTADKEAPRPR | 11838s +[2026-08-22 17:16:42,235] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 17:16:55,944] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 326.16257905960083, 0.0) +[2026-08-22 17:17:01,661] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=237K, U=1.122e8) +[2026-08-22 17:17:02,040] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:S>D +[2026-08-22 17:17:09,292] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep011_0_20.npz +[2026-08-22 17:17:09,674] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>Q +[2026-08-22 17:17:18,066] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 291.6746702194214, 0.0) +[2026-08-22 17:17:25,557] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 268.42767357826233, 0.0) +[2026-08-22 17:17:29,264] [INFO] [train_post.py:710] Survivor mutant: WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGVVEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo159_s20_ep006_0_20.npz +[2026-08-22 17:17:29,274] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:G>V +[2026-08-22 17:17:29,599] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:17:29,635] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: WPEPEGKTGRSAVEDATVPE... (n_res=80) +[2026-08-22 17:17:30,112] [INFO] [pseudo_labels.py:75] 伪标签回流: 100 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 800 条） +[2026-08-22 17:18:18,283] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:18:18,660] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:L>R +[2026-08-22 17:18:30,388] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:18:30,747] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:G>K +[2026-08-22 17:18:41,111] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:18:41,502] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:T>S +[2026-08-22 17:18:42,457] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 327.29761362075806, 0.0) +[2026-08-22 17:18:45,805] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.707482874393463, 291.77793453633785, 0.0) +[2026-08-22 17:18:48,888] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=205K, U=1.057e8) +[2026-08-22 17:18:49,270] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:A>W +[2026-08-22 17:19:41,015] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=274K, U=1.096e8) +[2026-08-22 17:19:41,019] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['38:T>Q'] +[2026-08-22 17:19:41,405] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G +[2026-08-22 17:19:56,173] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=215K, U=1.231e8) +[2026-08-22 17:19:56,182] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:G>R +[2026-08-22 17:19:56,571] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:R>V +[2026-08-22 17:20:01,199] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:20:01,199] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:K>S +[2026-08-22 17:20:03,862] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:20:04,272] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:S>Q +[2026-08-22 17:20:08,328] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=186K, U=1.113e8) +[2026-08-22 17:20:08,717] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:V>S +[2026-08-22 17:20:18,824] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=199K, U=1.017e8) +[2026-08-22 17:20:19,192] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:R>K +[2026-08-22 17:21:11,659] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=202K, U=1.025e8) +[2026-08-22 17:21:12,031] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:A>W +[2026-08-22 17:21:36,567] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.6457202434539795, 330.0, 0.0) +[2026-08-22 17:21:50,461] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=198K, U=1.140e8) +[2026-08-22 17:21:50,467] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['36:S>Q'] +[2026-08-22 17:21:50,473] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:S>Q +[2026-08-22 17:21:50,859] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:R>Q;35:Q>A +[2026-08-22 17:22:02,708] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=187K, U=1.014e8) +[2026-08-22 17:22:08,368] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep011_1_20.npz +[2026-08-22 17:22:08,741] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:T>G;8:K>G +[2026-08-22 17:22:22,149] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 285/400 (T=316K, U=1.001e8) +[2026-08-22 17:22:22,542] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:D>R;37:L>R +[2026-08-22 17:22:24,052] [INFO] [train_post.py:710] Survivor mutant: PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKAVRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP (steps=20, Q=0.68, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep012_0_20.npz +[2026-08-22 17:22:24,429] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:G>K +[2026-08-22 17:22:51,300] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.5656590461731, 0.0) +[2026-08-22 17:22:53,135] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:22:53,511] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:V>W +[2026-08-22 17:23:16,354] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=208K, U=1.192e8) +[2026-08-22 17:23:16,358] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['20:A>W'] +[2026-08-22 17:23:16,732] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:S>Y +[2026-08-22 17:23:51,667] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:24:07,107] [INFO] [train_post.py:710] Survivor mutant: PPGGPVPSKGKTETGAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo126_s20_ep001_0_20.npz +[2026-08-22 17:24:07,489] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:R>Q +[2026-08-22 17:24:13,366] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.724350214004517, 276.32462310791016, 0.0) +[2026-08-22 17:24:13,849] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=210K, U=1.011e8) +[2026-08-22 17:24:13,862] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['47:G>K'] +[2026-08-22 17:24:14,203] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:24:14,233] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PTTKGGPDVTGDDGGPDEDV... (n_res=80) +[2026-08-22 17:24:14,359] [INFO] [pseudo_labels.py:75] 伪标签回流: 103 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 824 条） +[2026-08-22 17:24:15,495] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:24:15,882] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:G>S +[2026-08-22 17:24:18,672] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=234K, U=1.119e8) +[2026-08-22 17:24:19,073] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G +[2026-08-22 17:24:35,467] [INFO] [train_post.py:710] Survivor mutant: VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep011_0_20.npz +[2026-08-22 17:24:35,875] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:L>E +[2026-08-22 17:25:10,219] [INFO] [train_post.py:710] Survivor mutant: WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGVWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo159_s20_ep007_0_20.npz +[2026-08-22 17:25:10,581] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:G>V +[2026-08-22 17:25:12,333] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:25:12,695] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:Q>R +[2026-08-22 17:25:13,725] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=219K, U=1.052e8) +[2026-08-22 17:25:28,838] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:25:28,844] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:D>N +[2026-08-22 17:25:29,217] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:A>G +[2026-08-22 17:25:42,304] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.071e8) +[2026-08-22 17:25:42,308] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['57:G>S'] +[2026-08-22 17:25:42,313] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>P +[2026-08-22 17:25:42,313] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:V>S;57:G>V +[2026-08-22 17:26:10,433] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=230K, U=1.039e8) +[2026-08-22 17:26:10,448] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:S>Q;52:K>Q;53:T>M +[2026-08-22 17:26:10,448] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:S>Q +[2026-08-22 17:26:10,840] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:T>L;76:P>C;77:D>C +[2026-08-22 17:26:16,751] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 17:27:04,034] [INFO] [train_post.py:710] Survivor mutant: VRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDRLRGDPEETSREARDGRRPTNNRVKKKASVAKGLLLLLESRDKDV (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep011_1_20.npz +[2026-08-22 17:27:04,372] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:27:04,445] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VRARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 17:27:04,646] [INFO] [pseudo_labels.py:75] 伪标签回流: 106 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 848 条） +[2026-08-22 17:27:12,983] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=205K, U=1.006e8) +[2026-08-22 17:27:13,365] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:G>N +[2026-08-22 17:27:21,258] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 17:27:21,607] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:27:21,659] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 17:27:21,809] [INFO] [pseudo_labels.py:75] 伪标签回流: 106 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 848 条） +[2026-08-22 17:27:32,667] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=302K, U=1.112e8) +[2026-08-22 17:27:32,853] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:27:33,043] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:E>V +[2026-08-22 17:27:33,268] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:K>S +[2026-08-22 17:27:33,760] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=275K, U=1.140e8) +[2026-08-22 17:27:34,137] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:R>Q +[2026-08-22 17:27:59,073] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.5577720403671265, 330.0, 0.0) +[2026-08-22 17:28:01,272] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=195K, U=1.044e8) +[2026-08-22 17:28:01,683] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:28:01,705] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PPGGPVPSKGKTETGAEKER... (n_res=80) +[2026-08-22 17:28:01,794] [INFO] [pseudo_labels.py:75] 伪标签回流: 106 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 848 条） +[2026-08-22 17:28:34,706] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 319.7640869617462, 0.0) +[2026-08-22 17:29:03,847] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=219K, U=1.061e8) +[2026-08-22 17:29:15,920] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.118e8) +[2026-08-22 17:29:15,920] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 17:29:17,158] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:29:17,176] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>E +[2026-08-22 17:29:17,176] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:P>D +[2026-08-22 17:29:17,533] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:T>D +[2026-08-22 17:29:23,427] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=254K, U=1.055e8) +[2026-08-22 17:29:23,812] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:G>V +[2026-08-22 17:29:52,090] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:29:52,491] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:E>L +[2026-08-22 17:29:58,999] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 259/400 (T=299K, U=1.005e8) +[2026-08-22 17:30:06,510] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.19329357147217, 0.0) +[2026-08-22 17:30:35,884] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.310571193695068, 270.0899463891983, 0.0) +[2026-08-22 17:31:00,897] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.722682952880859, 313.95686292648315, 0.0) +[2026-08-22 17:31:25,698] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:31:26,048] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:R>G +[2026-08-22 17:31:27,290] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=247K, U=1.080e8) +[2026-08-22 17:31:27,656] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:A>W +[2026-08-22 17:31:40,488] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=224K, U=1.057e8) +[2026-08-22 17:31:40,488] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['52:E>L'] +[2026-08-22 17:31:41,138] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 17:31:44,509] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.7649173736572266, 308.7094941139221, 0.0) +[2026-08-22 17:31:48,277] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.894430875778198, 307.15009343624115, 0.0) +[2026-08-22 17:31:51,171] [INFO] [train_post.py:710] Survivor mutant: WPEPEVKTGRSAVEDATVPEVKSESGTTTTSGVVEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo159_s20_ep007_1_20.npz +[2026-08-22 17:31:51,534] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:T>Y +[2026-08-22 17:31:51,801] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:31:52,215] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:E>Q +[2026-08-22 17:31:59,696] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.943129062652588, 298.8396144248545, 0.0) +[2026-08-22 17:32:15,501] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:32:15,891] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:R>L +[2026-08-22 17:32:28,141] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_02/denovo164_s20.cif +[2026-08-22 17:32:28,150] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: PVAGKGEARGTDETPVERSAASKAKETGSV... n_res=80 +[2026-08-22 17:32:28,185] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 17:32:28,185] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 17:32:58,144] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:32:58,527] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>V;74:T>L +[2026-08-22 17:33:06,158] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:33:06,540] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G +[2026-08-22 17:33:07,603] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 274.75173234939575, 0.0) +[2026-08-22 17:33:14,684] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:33:15,077] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>Q;36:S>Q;53:T>Q +[2026-08-22 17:33:21,075] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=236K, U=1.132e8) +[2026-08-22 17:33:21,446] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:C>Y +[2026-08-22 17:33:32,842] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=186K, U=1.023e8) +[2026-08-22 17:33:32,854] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:K>S +[2026-08-22 17:33:48,080] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.055e8) +[2026-08-22 17:33:48,456] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:R>Q +[2026-08-22 17:34:03,826] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=229K, U=1.163e8) +[2026-08-22 17:34:04,216] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:R>V;40:D>L +[2026-08-22 17:34:17,362] [INFO] [train_post.py:710] Survivor mutant: WPEPEGKTGRSAVEDATVPEVKSESGTTTYSGVVEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo159_s20_ep007_2_20.npz +[2026-08-22 17:34:17,730] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:K>W +[2026-08-22 17:34:22,367] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:34:22,402] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:D>N +[2026-08-22 17:34:22,795] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:N>T +[2026-08-22 17:34:56,652] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.001e8) +[2026-08-22 17:35:12,043] [INFO] [train_post.py:841] Quick-check passed: U=-1314179.6 kcal/mol, initiating dual-path exploration +[2026-08-22 17:35:20,919] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 289/400 (T=300K, U=1.066e8) +[2026-08-22 17:35:21,373] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:G>K +[2026-08-22 17:35:45,091] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=261K, U=1.021e8) +[2026-08-22 17:35:45,106] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['78:R>Q'] +[2026-08-22 17:35:45,489] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:E>V +[2026-08-22 17:36:01,695] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep012_0_20.npz +[2026-08-22 17:36:02,089] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G +[2026-08-22 17:36:05,564] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=274K, U=1.151e8) +[2026-08-22 17:36:05,986] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>Q +[2026-08-22 17:36:16,754] [INFO] [train_post.py:710] Survivor mutant: VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep012_0_20.npz +[2026-08-22 17:36:16,961] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.070e8) +[2026-08-22 17:36:17,146] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:R>V +[2026-08-22 17:36:17,370] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:36:17,421] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: WPEPEGKTGRSAVEDATVPE... (n_res=80) +[2026-08-22 17:36:17,624] [INFO] [pseudo_labels.py:75] 伪标签回流: 110 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 880 条） +[2026-08-22 17:36:25,924] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=217K, U=1.023e8) +[2026-08-22 17:36:25,957] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=420 | wt=NAVDTGSRTEDESPKRTVPV | 5824s +[2026-08-22 17:36:26,580] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 17:36:33,493] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 270.36536407470703, 0.0) +[2026-08-22 17:37:29,984] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 266/400 (T=284K, U=1.034e8) +[2026-08-22 17:37:30,398] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:G>L +[2026-08-22 17:37:38,795] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 17:37:51,655] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=262K, U=1.173e8) +[2026-08-22 17:37:52,195] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 308.664799451828, 0.0) +[2026-08-22 17:37:58,812] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:37:59,197] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:N>S +[2026-08-22 17:38:01,767] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.233 +[2026-08-22 17:38:07,424] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=235K, U=1.065e8) +[2026-08-22 17:38:07,428] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['35:A>Q'] +[2026-08-22 17:38:07,841] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:S>M +[2026-08-22 17:38:24,068] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=258K, U=1.057e8) +[2026-08-22 17:38:24,423] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:38:24,487] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 17:38:24,770] [INFO] [pseudo_labels.py:75] 伪标签回流: 110 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 880 条） +[2026-08-22 17:38:36,058] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 17:38:36,447] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G;40:Q>G;41:Q>G +[2026-08-22 17:38:57,113] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:38:57,114] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:D>A;34:G>A +[2026-08-22 17:38:57,114] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:K>S +[2026-08-22 17:39:11,489] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:39:11,844] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:T>G +[2026-08-22 17:39:16,710] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.426326274871826, 293.9132332801819, 0.0) +[2026-08-22 17:39:46,058] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=198K, U=1.103e8) +[2026-08-22 17:39:46,446] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:P>L +[2026-08-22 17:39:59,680] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=217K, U=1.099e8) +[2026-08-22 17:39:59,681] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q +[2026-08-22 17:40:00,082] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:E>M;14:T>M;15:G>M +[2026-08-22 17:40:01,175] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=236K, U=1.139e8) +[2026-08-22 17:40:08,723] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.4928674697875977, 305.9809498786926, 0.0) +[2026-08-22 17:40:16,376] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 17:40:19,341] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 330.0, 0.0) +[2026-08-22 17:40:33,055] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:40:33,433] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:P>D +[2026-08-22 17:41:07,662] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=230K, U=1.057e8) +[2026-08-22 17:41:08,020] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:R>C +[2026-08-22 17:41:23,127] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep012_1_20.npz +[2026-08-22 17:41:23,506] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:P>G;46:D>Q +[2026-08-22 17:41:25,212] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:41:25,582] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:V>L +[2026-08-22 17:41:26,753] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=189K, U=1.195e8) +[2026-08-22 17:41:33,163] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:41:33,561] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:D>Y +[2026-08-22 17:41:35,577] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:41:35,968] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:T>Y +[2026-08-22 17:41:51,857] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=220K, U=1.211e8) +[2026-08-22 17:41:52,276] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:T>M;54:G>M +[2026-08-22 17:41:55,172] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 278.9992578625679, 0.0) +[2026-08-22 17:42:24,404] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 295.5530487895012, 0.0) +[2026-08-22 17:42:36,619] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=232K, U=1.028e8) +[2026-08-22 17:42:36,619] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['62:P>D'] +[2026-08-22 17:42:36,991] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:T>E +[2026-08-22 17:43:09,380] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:43:09,794] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>P;5:K>P +[2026-08-22 17:43:14,064] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=214K, U=1.054e8) +[2026-08-22 17:43:14,456] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G;40:Q>G;41:Q>G +[2026-08-22 17:43:34,545] [INFO] [train_post.py:710] Survivor mutant: PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKALRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP (steps=20, Q=0.70, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep014_0_20.npz +[2026-08-22 17:43:34,913] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:T>N +[2026-08-22 17:43:36,142] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT (steps=20, Q=0.70, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep013_0_20.npz +[2026-08-22 17:43:36,515] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>Q;32:R>Q;33:Q>R +[2026-08-22 17:43:39,664] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:43:40,065] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:R>L +[2026-08-22 17:43:44,693] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=252K, U=1.063e8) +[2026-08-22 17:43:45,072] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:G>V +[2026-08-22 17:43:45,565] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=205K, U=1.015e8) +[2026-08-22 17:43:46,024] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:V>Q +[2026-08-22 17:44:17,994] [INFO] [train_post.py:710] Survivor mutant: PPGGPVPSKGKTETGAEKERSATRKVREPASEEQASQGPDDSGEDERKSEAKMMPRDEVRTKASKAGDEGSRDKVPDDKT (steps=20, Q=0.57, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo126_s20_ep002_0_20.npz +[2026-08-22 17:44:18,401] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:S>Q +[2026-08-22 17:44:33,112] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=197K, U=1.017e8) +[2026-08-22 17:44:33,469] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:R>V +[2026-08-22 17:44:48,886] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=210K, U=1.092e8) +[2026-08-22 17:44:49,308] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:K>P +[2026-08-22 17:45:02,848] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=209K, U=1.089e8) +[2026-08-22 17:45:03,239] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:T>L +[2026-08-22 17:45:22,163] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.08778190612793, 260.0, 0.0) +[2026-08-22 17:45:48,206] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 17:45:48,579] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G +[2026-08-22 17:45:49,221] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=259K, U=1.063e8) +[2026-08-22 17:45:49,230] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['6:G>V'] +[2026-08-22 17:45:49,608] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:T>Y +[2026-08-22 17:46:00,595] [INFO] [train_post.py:710] Survivor mutant: QATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGACT (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep013_1_20.npz +[2026-08-22 17:46:00,920] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:46:00,948] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPR... (n_res=80) +[2026-08-22 17:46:01,082] [INFO] [pseudo_labels.py:75] 伪标签回流: 115 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 920 条） +[2026-08-22 17:46:06,169] [INFO] [train_post.py:710] Survivor mutant: VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRLRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep013_0_20.npz +[2026-08-22 17:46:06,547] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>R +[2026-08-22 17:46:08,182] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=204K, U=1.314e8) +[2026-08-22 17:46:25,872] [INFO] [train_post.py:710] Survivor mutant: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGAQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo113_s20_ep015_0_20.npz +[2026-08-22 17:46:25,875] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:K>S +[2026-08-22 17:46:25,876] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:K>S +[2026-08-22 17:46:26,228] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:46:26,246] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PAVTSKKDAGKVAADRPVEP... (n_res=80) +[2026-08-22 17:46:26,602] [INFO] [pseudo_labels.py:75] 伪标签回流: 117 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 936 条） +[2026-08-22 17:46:37,224] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:46:37,618] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:S>W +[2026-08-22 17:46:48,285] [INFO] [train_post.py:710] Survivor mutant: PPGGPVPSKGKTETGAEKERSATRKVREPASEEQAQQGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT (steps=20, Q=0.57, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo126_s20_ep002_1_20.npz +[2026-08-22 17:46:48,672] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:E>M;36:S>Q +[2026-08-22 17:46:48,886] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=223K, U=1.094e8) +[2026-08-22 17:46:49,305] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:V>R +[2026-08-22 17:46:54,768] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=235K, U=1.069e8) +[2026-08-22 17:46:55,181] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:K>P +[2026-08-22 17:47:46,941] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=206K, U=1.005e8) +[2026-08-22 17:47:47,289] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:47:47,349] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 17:47:47,509] [INFO] [pseudo_labels.py:75] 伪标签回流: 118 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 944 条） +[2026-08-22 17:47:52,559] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.246e8) +[2026-08-22 17:47:52,603] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['30:T>Y'] +[2026-08-22 17:47:53,005] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:S>T +[2026-08-22 17:48:19,801] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=171K, U=1.035e8) +[2026-08-22 17:48:20,229] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:G>I +[2026-08-22 17:48:23,784] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep012_2_20.npz +[2026-08-22 17:48:24,130] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:48:24,164] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 17:48:24,275] [INFO] [pseudo_labels.py:75] 伪标签回流: 119 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 952 条） +[2026-08-22 17:48:48,381] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.16536021232605, 329.6949656009674, 0.0) +[2026-08-22 17:49:03,979] [INFO] [train_post.py:710] Survivor mutant: PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep014_1_20.npz +[2026-08-22 17:49:04,321] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:49:04,361] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PTTKGGPDVTGDDGGPDEDV... (n_res=80) +[2026-08-22 17:49:04,743] [INFO] [pseudo_labels.py:75] 伪标签回流: 120 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 960 条） +[2026-08-22 17:49:13,891] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=245K, U=1.134e8) +[2026-08-22 17:49:13,905] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['32:K>P'] +[2026-08-22 17:49:13,921] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P;38:D>P;39:K>P +[2026-08-22 17:49:13,921] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P;33:G>P;39:K>P +[2026-08-22 17:49:13,921] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:G>P;32:K>P;33:G>P +[2026-08-22 17:49:13,922] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 17:49:14,323] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:G>T +[2026-08-22 17:49:16,987] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=257K, U=1.017e8) +[2026-08-22 17:49:17,015] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['13:E>M', '36:S>Q'] +[2026-08-22 17:49:17,415] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 17:49:17,433] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PPGGPVPSKGKTETGAEKER... (n_res=80) +[2026-08-22 17:49:17,613] [INFO] [pseudo_labels.py:75] 伪标签回流: 120 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 960 条） +[2026-08-22 17:50:01,629] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=255K, U=1.014e8) +[2026-08-22 17:50:02,025] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:E>V +[2026-08-22 17:50:03,912] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:50:04,291] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:R>E +[2026-08-22 17:50:11,399] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=215K, U=1.032e8) +[2026-08-22 17:51:17,898] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=197K, U=1.017e8) +[2026-08-22 17:51:17,976] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=PVAGKGEARGTDETPVERSA | 962s +[2026-08-22 17:51:18,897] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 17:51:31,649] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.1731271743774414, 260.0, 0.0) +[2026-08-22 17:51:32,347] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 17:51:37,048] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-22 17:51:48,364] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.006e8) +[2026-08-22 17:51:48,714] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:T>E;12:D>E;19:T>E +[2026-08-22 17:52:18,713] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=281K, U=1.015e8) +[2026-08-22 17:52:19,104] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:V>W +[2026-08-22 17:52:43,955] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.046481683850288, 329.1692749261856, 0.0) +[2026-08-22 17:52:45,965] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:52:46,397] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:R>P +[2026-08-22 17:52:51,266] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:52:51,674] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:R>V +[2026-08-22 17:52:52,719] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:52:53,196] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:A>L +[2026-08-22 17:53:11,587] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 312.10966897010803, 0.0) +[2026-08-22 17:53:16,756] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.803260117769241, 300.8204376036301, 0.0) +[2026-08-22 17:53:19,286] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 271.0684108734131, 0.0) +[2026-08-22 17:53:39,084] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.035e8) +[2026-08-22 17:53:39,454] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>R +[2026-08-22 17:54:04,701] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:54:05,089] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:Q>G +[2026-08-22 17:54:32,336] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:54:32,337] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q +[2026-08-22 17:54:32,738] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:P>M +[2026-08-22 17:54:32,971] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=199K, U=1.064e8) +[2026-08-22 17:54:32,990] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 17:54:32,990] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 17:54:32,990] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P;39:K>P +[2026-08-22 17:54:33,333] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:54:33,402] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:T>P +[2026-08-22 17:54:33,685] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:R>Q +[2026-08-22 17:54:35,676] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:54:36,082] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>Q +[2026-08-22 17:54:40,739] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.056e8) +[2026-08-22 17:54:42,608] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=245K, U=1.037e8) +[2026-08-22 17:54:42,612] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['33:V>W'] +[2026-08-22 17:55:11,934] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 268/400 (T=306K, U=1.106e8) +[2026-08-22 17:55:11,939] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['76:R>V'] +[2026-08-22 17:55:12,340] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:V>R +[2026-08-22 17:55:30,274] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 17:55:51,736] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=267K, U=1.021e8) +[2026-08-22 17:55:58,025] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 268.0477104187012, 0.0) +[2026-08-22 17:55:58,903] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 326.21049213409424, 0.0) +[2026-08-22 17:56:14,074] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=203K, U=1.074e8) +[2026-08-22 17:56:14,079] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['55:P>M'] +[2026-08-22 17:56:14,482] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:S>M +[2026-08-22 17:56:31,725] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=208K, U=1.018e8) +[2026-08-22 17:56:32,137] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>P;5:K>P;6:G>P +[2026-08-22 17:56:39,249] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep013_0_20.npz +[2026-08-22 17:56:39,632] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G +[2026-08-22 17:56:42,984] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:56:43,604] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:L>R +[2026-08-22 17:56:44,955] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=243K, U=1.016e8) +[2026-08-22 17:56:44,993] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['32:R>Q'] +[2026-08-22 17:56:44,997] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:E>C;73:G>C +[2026-08-22 17:56:45,349] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:T>G +[2026-08-22 17:56:52,531] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.005e8) +[2026-08-22 17:56:52,910] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:L>R +[2026-08-22 17:56:55,671] [INFO] [train_post.py:710] Survivor mutant: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAGQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo113_s20_ep016_0_20.npz +[2026-08-22 17:56:56,090] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:K>Q +[2026-08-22 17:57:12,777] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:57:13,166] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:E>M +[2026-08-22 17:57:15,509] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 17:57:15,517] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>E;4:R>E +[2026-08-22 17:57:15,518] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>E +[2026-08-22 17:57:15,518] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>E +[2026-08-22 17:58:15,230] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=224K, U=1.042e8) +[2026-08-22 17:58:15,240] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q;36:S>Q +[2026-08-22 17:58:15,630] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:Q>A;38:G>A +[2026-08-22 17:58:36,490] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=215K, U=1.047e8) +[2026-08-22 17:58:36,495] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:G>P', '5:K>P'] +[2026-08-22 17:58:36,919] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:A>P +[2026-08-22 17:58:37,277] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=220K, U=1.278e8) +[2026-08-22 17:58:37,278] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['21:T>G'] +[2026-08-22 17:58:37,278] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:R>Q +[2026-08-22 17:58:48,356] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=204K, U=1.008e8) +[2026-08-22 17:58:48,751] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>Q +[2026-08-22 17:58:59,992] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=278K, U=1.066e8) +[2026-08-22 17:59:00,375] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G +[2026-08-22 17:59:03,622] [INFO] [train_post.py:710] Survivor mutant: VVARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRRRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV (steps=20, Q=0.55, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep014_0_20.npz +[2026-08-22 17:59:04,076] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>R;2:V>R +[2026-08-22 17:59:18,357] [INFO] [train_post.py:710] Survivor mutant: PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRVRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep015_0_20.npz +[2026-08-22 17:59:18,725] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:G>L +[2026-08-22 17:59:20,136] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=199K, U=1.081e8) +[2026-08-22 17:59:27,368] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 282.15452003479004, 0.0) +[2026-08-22 18:00:02,456] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=206K, U=1.057e8) +[2026-08-22 18:00:02,458] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:P>M +[2026-08-22 18:00:02,553] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 323.8087525367737, 0.0) +[2026-08-22 18:00:02,900] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:K>M +[2026-08-22 18:00:11,096] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-22 18:00:11,942] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=179K, U=1.103e8) +[2026-08-22 18:00:11,958] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:00:39,958] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=205K, U=1.141e8) +[2026-08-22 18:00:40,325] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:00:40,348] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PAVTSKKDAGKVAADRPVEP... (n_res=80) +[2026-08-22 18:00:40,468] [INFO] [pseudo_labels.py:75] 伪标签回流: 124 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 992 条） +[2026-08-22 18:00:41,883] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:00:42,267] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:D>S +[2026-08-22 18:00:58,633] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.027e8) +[2026-08-22 18:00:59,008] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:G>K;61:V>K +[2026-08-22 18:01:17,887] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 18:01:18,197] [INFO] [train_post.py:710] Survivor mutant: RRARVVVPTGVVTSTRAGGAETDAPAVTGVPSADRLRRGLPEETSREARDGRRPTNNRVKKKASVAKGLLLLLLSRDKDV (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo130_s20_ep014_1_20.npz +[2026-08-22 18:01:18,579] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:V>S;56:N>L +[2026-08-22 18:01:22,770] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:01:22,771] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:R>Q +[2026-08-22 18:01:23,122] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>Q +[2026-08-22 18:01:26,581] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep013_1_20.npz +[2026-08-22 18:01:26,959] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:Q>G;45:P>G +[2026-08-22 18:01:28,069] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:01:28,461] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:T>Y +[2026-08-22 18:01:43,985] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=221K, U=1.091e8) +[2026-08-22 18:01:44,012] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:S>Q +[2026-08-22 18:02:13,975] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=180K, U=1.006e8) +[2026-08-22 18:02:33,959] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:02:33,964] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>E;4:R>E +[2026-08-22 18:02:34,312] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:E>Y +[2026-08-22 18:02:55,480] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.33052134513855, 0.0) +[2026-08-22 18:03:02,897] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=237K, U=1.047e8) +[2026-08-22 18:03:03,261] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:03:03,324] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VVARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-22 18:03:03,533] [INFO] [pseudo_labels.py:75] 伪标签回流: 126 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1008 条） +[2026-08-22 18:03:15,823] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=297K, U=1.029e8) +[2026-08-22 18:03:15,828] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['53:G>K'] +[2026-08-22 18:03:16,172] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:03:16,214] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PTTKGGPDVTGDDGGPDEDV... (n_res=80) +[2026-08-22 18:03:16,461] [INFO] [pseudo_labels.py:75] 伪标签回流: 126 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1008 条） +[2026-08-22 18:03:26,534] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=243K, U=1.018e8) +[2026-08-22 18:03:26,585] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:R>Q +[2026-08-22 18:03:26,585] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:A>G;46:V>C;47:T>G +[2026-08-22 18:03:26,939] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:S>Y +[2026-08-22 18:03:29,648] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=258K, U=1.116e8) +[2026-08-22 18:03:29,735] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:G>V +[2026-08-22 18:03:30,100] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:E>W +[2026-08-22 18:03:54,864] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEGDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep013_2_20.npz +[2026-08-22 18:03:55,248] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:E>Q;57:G>Q;58:R>Q +[2026-08-22 18:04:10,343] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:04:10,742] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:R>P +[2026-08-22 18:04:17,139] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.084e8) +[2026-08-22 18:04:17,155] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>E +[2026-08-22 18:04:17,155] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>E +[2026-08-22 18:04:24,303] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 304.1391425728798, 0.0) +[2026-08-22 18:04:58,654] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 261.59133863449097, 0.0) +[2026-08-22 18:05:34,769] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=248K, U=1.079e8) +[2026-08-22 18:05:41,102] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:05:41,103] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:G>E;2:T>E +[2026-08-22 18:05:41,103] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>E;35:A>Y +[2026-08-22 18:05:41,103] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>E +[2026-08-22 18:05:41,103] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>E +[2026-08-22 18:05:41,111] [INFO] [train_post.py:1185] [ep 10] alpha=0.993 buffer=280 | wt=GTERRAGGSDTDTRSSDTTA | 7182s +[2026-08-22 18:05:41,606] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 18:05:42,202] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:05:43,178] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=184K, U=1.082e8) +[2026-08-22 18:05:43,178] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['18:R>P'] +[2026-08-22 18:05:43,199] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:05:43,199] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:05:43,199] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:05:43,610] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:K>F;24:A>F;25:K>F +[2026-08-22 18:05:52,533] [INFO] [train_post.py:710] Survivor mutant: WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGVWWEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo159_s20_ep009_0_20.npz +[2026-08-22 18:05:52,895] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:T>Y;9:G>W;73:V>W +[2026-08-22 18:06:12,545] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:06:12,565] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:D>N +[2026-08-22 18:06:12,952] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:K>I +[2026-08-22 18:06:58,951] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=270K, U=1.159e8) +[2026-08-22 18:06:59,339] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>Q +[2026-08-22 18:06:59,440] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 312.60379123687744, 0.0) +[2026-08-22 18:07:02,085] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:07:02,436] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:Q>R +[2026-08-22 18:07:11,742] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.496540158987045, 302.3042523935437, 0.0) +[2026-08-22 18:07:33,649] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=195K, U=1.069e8) +[2026-08-22 18:07:34,072] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:E>F;71:G>F;72:K>F +[2026-08-22 18:07:36,618] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:07:53,581] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=241K, U=1.012e8) +[2026-08-22 18:07:53,597] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['8:T>Y'] +[2026-08-22 18:07:54,015] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:K>W +[2026-08-22 18:07:59,483] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=203K, U=1.031e8) +[2026-08-22 18:08:14,297] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:08:14,697] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:V>R +[2026-08-22 18:08:29,122] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:08:29,128] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:S>Q +[2026-08-22 18:08:29,128] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:P>M +[2026-08-22 18:08:29,128] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q +[2026-08-22 18:08:29,128] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:S>Q +[2026-08-22 18:08:29,534] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:E>Q +[2026-08-22 18:08:29,862] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.001218795776367, 330.0, 0.0) +[2026-08-22 18:08:53,974] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:08:54,379] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:V>Q +[2026-08-22 18:09:26,613] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep016_0_20.npz +[2026-08-22 18:09:26,967] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:G>Y +[2026-08-22 18:09:29,854] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep013_3_20.npz +[2026-08-22 18:09:30,230] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>Q +[2026-08-22 18:09:30,634] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=199K, U=1.067e8) +[2026-08-22 18:09:30,659] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P;33:G>P +[2026-08-22 18:09:30,660] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>P +[2026-08-22 18:09:41,306] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 318.95472478866577, 0.0) +[2026-08-22 18:09:46,134] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:09:46,521] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:T>V +[2026-08-22 18:09:49,092] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.084e8) +[2026-08-22 18:09:49,479] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:E>W;33:V>W +[2026-08-22 18:10:19,210] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=254K, U=1.273e8) +[2026-08-22 18:10:19,227] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['2:V>R'] +[2026-08-22 18:10:19,257] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:G>R +[2026-08-22 18:10:35,205] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=243K, U=1.128e8) +[2026-08-22 18:10:35,216] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q;36:S>Q +[2026-08-22 18:10:35,596] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:S>Q;9:K>Q;10:G>Q +[2026-08-22 18:10:44,663] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 261.8067526817322, 0.0) +[2026-08-22 18:11:00,778] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=187K, U=1.041e8) +[2026-08-22 18:11:00,779] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 18:11:01,188] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:Q>A +[2026-08-22 18:11:06,312] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:11:06,866] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:A>R +[2026-08-22 18:11:50,931] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.024e8) +[2026-08-22 18:11:51,294] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:R>S +[2026-08-22 18:11:53,122] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTYACT (steps=20, Q=0.66, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep016_1_20.npz +[2026-08-22 18:11:53,473] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:C>Y +[2026-08-22 18:11:59,246] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:11:59,691] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:N>L +[2026-08-22 18:11:59,776] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep013_4_20.npz +[2026-08-22 18:12:00,150] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G;41:Q>G +[2026-08-22 18:12:13,478] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:12:21,085] [INFO] [train_post.py:710] Survivor mutant: WPEPEGKTGRSAVWDATVPEVKSESGTTTTSGWWEEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo159_s20_ep009_1_20.npz +[2026-08-22 18:12:21,423] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:12:21,483] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: WPEPEGKTGRSAVEDATVPE... (n_res=80) +[2026-08-22 18:12:21,683] [INFO] [pseudo_labels.py:75] 伪标签回流: 133 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1064 条） +[2026-08-22 18:12:36,473] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=235K, U=1.069e8) +[2026-08-22 18:12:36,549] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 124/400 (T=166K, U=1.114e8) +[2026-08-22 18:13:24,847] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.014e8) +[2026-08-22 18:13:27,153] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:13:27,153] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P +[2026-08-22 18:13:27,154] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:13:27,154] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:13:27,154] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:13:27,154] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>P;25:K>P +[2026-08-22 18:13:27,543] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:D>T +[2026-08-22 18:13:28,314] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 282/400 (T=307K, U=1.010e8) +[2026-08-22 18:13:28,691] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:T>L;75:G>R +[2026-08-22 18:13:28,834] [ERROR] [train_post.py:624] Mutation build failed (both pred_ca and wild-type failed): Missing bond params for XC-N2 (atoms #532-#541) +[2026-08-22 18:13:35,247] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 119/400 (T=192K, U=1.003e8) +[2026-08-22 18:13:35,256] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['79:C>Y'] +[2026-08-22 18:13:35,576] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:13:35,606] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPR... (n_res=80) +[2026-08-22 18:13:35,880] [INFO] [pseudo_labels.py:75] 伪标签回流: 133 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1064 条） +[2026-08-22 18:13:57,219] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=203K, U=1.337e8) +[2026-08-22 18:13:57,662] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:R>I +[2026-08-22 18:13:58,401] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:14:23,705] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep013_5_20.npz +[2026-08-22 18:14:24,057] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:14:24,088] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 18:14:24,328] [INFO] [pseudo_labels.py:75] 伪标签回流: 134 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1072 条） +[2026-08-22 18:14:45,246] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.1432228088378906, 330.0, 0.0) +[2026-08-22 18:15:15,959] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:15:15,982] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 18:15:16,384] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:K>S +[2026-08-22 18:15:25,360] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=206K, U=1.002e8) +[2026-08-22 18:15:25,768] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:D>P +[2026-08-22 18:15:34,318] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=189K, U=1.170e8) +[2026-08-22 18:15:34,746] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.03226888179779, 303.89799639582634, 0.0) +[2026-08-22 18:15:58,574] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:15:58,942] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:E>T +[2026-08-22 18:16:32,299] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 309.38291358947754, 0.0) +[2026-08-22 18:16:48,163] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:16:48,238] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:G>R +[2026-08-22 18:16:48,238] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:V>R;2:V>R +[2026-08-22 18:17:27,453] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.224952936172485, 287.271821975708, 0.0) +[2026-08-22 18:17:31,440] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=201K, U=1.258e8) +[2026-08-22 18:17:31,457] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['11:K>S'] +[2026-08-22 18:17:31,477] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:K>S +[2026-08-22 18:17:44,512] [INFO] [train_post.py:710] Survivor mutant: PVAGKGEARGTDETPVERSAASKAKETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo164_s20_ep003_0_20.npz +[2026-08-22 18:17:44,913] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:G>F +[2026-08-22 18:17:50,183] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:17:50,558] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:V>W +[2026-08-22 18:17:57,286] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 326.86170745640993, 0.0) +[2026-08-22 18:18:05,245] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.181e8) +[2026-08-22 18:18:05,652] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:G>K +[2026-08-22 18:18:18,687] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:18:37,097] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:18:47,192] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:18:47,560] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:A>V;26:G>V +[2026-08-22 18:18:54,956] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 18:19:13,303] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:19:13,690] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>Q +[2026-08-22 18:19:32,738] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:19:51,266] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=215K, U=1.037e8) +[2026-08-22 18:19:51,269] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['71:G>F'] +[2026-08-22 18:19:51,681] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:19:51,687] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PVAGKGEARGTDETPVERSA... (n_res=80) +[2026-08-22 18:19:51,827] [INFO] [pseudo_labels.py:75] 伪标签回流: 135 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1080 条） +[2026-08-22 18:19:54,757] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.106e8) +[2026-08-22 18:19:56,641] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:19:56,662] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:T>Q;40:G>Q +[2026-08-22 18:19:57,031] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>Q;41:G>Q +[2026-08-22 18:20:10,002] [INFO] [train_post.py:710] Survivor mutant: WPEPEGKTGRSAVEDATVPEVKSESGTTTTSGWWWEEDDSRDERGSDTQPSKKGTAAPAGWWGVKDTKAPKGVSGDAVAG (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo159_s20_ep010_0_20.npz +[2026-08-22 18:20:10,377] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:V>W +[2026-08-22 18:20:15,934] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:20:16,344] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:K>Q +[2026-08-22 18:20:23,835] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=196K, U=1.050e8) +[2026-08-22 18:20:24,199] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:E>V +[2026-08-22 18:21:11,048] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.0990171432495, 0.0) +[2026-08-22 18:21:12,985] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=252K, U=1.076e8) +[2026-08-22 18:21:13,422] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:S>Q +[2026-08-22 18:22:02,088] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.631671905517578, 322.99244117736816, 0.0) +[2026-08-22 18:22:10,153] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=198K, U=1.019e8) +[2026-08-22 18:22:10,512] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:T>E +[2026-08-22 18:22:16,966] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=243K, U=1.147e8) +[2026-08-22 18:22:16,982] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['33:V>W'] +[2026-08-22 18:22:17,022] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:V>W +[2026-08-22 18:22:17,346] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:22:17,403] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: WPEPEGKTGRSAVEDATVPE... (n_res=80) +[2026-08-22 18:22:17,581] [INFO] [pseudo_labels.py:75] 伪标签回流: 136 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1088 条） +[2026-08-22 18:22:17,929] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.3359 +[2026-08-22 18:22:17,930] [INFO] [train_post.py:1185] [ep 10] alpha=0.992 buffer=320 | wt=WPEPEGKTGRSAVEDATVPE | 9941s +[2026-08-22 18:22:18,168] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:22:18,522] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 18:22:20,681] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep014_0_20.npz +[2026-08-22 18:22:21,087] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:E>Q +[2026-08-22 18:22:23,476] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:22:23,850] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:V>T +[2026-08-22 18:22:35,945] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.071e8) +[2026-08-22 18:22:35,955] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['11:K>Q'] +[2026-08-22 18:22:35,971] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 18:23:22,188] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:23:22,548] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:R>Q;33:R>Q +[2026-08-22 18:23:25,671] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=239K, U=1.147e8) +[2026-08-22 18:23:26,097] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:P>M +[2026-08-22 18:23:34,347] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:23:34,743] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:P>I +[2026-08-22 18:24:06,469] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=215K, U=1.145e8) +[2026-08-22 18:24:06,475] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['2:T>E'] +[2026-08-22 18:24:06,863] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:P>R +[2026-08-22 18:24:30,735] [INFO] [train_post.py:710] Survivor mutant: PTTKGGPDVTGDDGGPDEDVGAKKTPTKKKARRGAKAPRTRREERPGGVVRAGKTEPTDTVATSSGGGDTRDTTGVRRAP (steps=20, Q=0.70, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo100_s20_ep018_0_20.npz +[2026-08-22 18:24:31,098] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:G>R;48:G>R;77:R>K +[2026-08-22 18:24:45,536] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.161e8) +[2026-08-22 18:24:45,553] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 37:R>G;38:T>Q +[2026-08-22 18:24:45,906] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:24:45,945] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 18:24:46,221] [INFO] [pseudo_labels.py:75] 伪标签回流: 138 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1104 条） +[2026-08-22 18:25:24,339] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=237K, U=1.034e8) +[2026-08-22 18:25:24,742] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>Q;36:S>Q +[2026-08-22 18:25:41,993] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=210K, U=1.306e8) +[2026-08-22 18:25:46,337] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep017_0_20.npz +[2026-08-22 18:25:46,701] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:G>Y +[2026-08-22 18:25:48,550] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:26:18,788] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=229K, U=1.029e8) +[2026-08-22 18:26:18,828] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 53:G>K +[2026-08-22 18:26:19,148] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:26:19,186] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PTTKGGPDVTGDDGGPDEDV... (n_res=80) +[2026-08-22 18:26:19,376] [INFO] [pseudo_labels.py:75] 伪标签回流: 139 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1112 条） +[2026-08-22 18:26:20,044] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 264.3283196091652, 0.0) +[2026-08-22 18:26:23,414] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=239K, U=1.124e8) +[2026-08-22 18:26:28,305] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-22 18:26:48,414] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:27:02,350] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:27:02,725] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:E>N +[2026-08-22 18:27:21,443] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=221K, U=1.249e8) +[2026-08-22 18:27:21,802] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:R>Q +[2026-08-22 18:27:30,583] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:27:30,583] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:27:30,583] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P +[2026-08-22 18:27:30,583] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:27:30,584] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:G>P;32:K>P +[2026-08-22 18:27:30,584] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:G>F +[2026-08-22 18:27:30,584] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>C;5:K>P;6:G>P +[2026-08-22 18:27:30,960] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:T>P +[2026-08-22 18:27:31,893] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.4184 +[2026-08-22 18:27:31,894] [INFO] [train_post.py:1185] [ep 20] alpha=0.982 buffer=760 | wt=VVARVVVPTGVVTSTRAGGA | 16695s +[2026-08-22 18:27:32,411] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 18:27:40,228] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=269K, U=1.082e8) +[2026-08-22 18:27:40,292] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['35:A>Q', '36:S>Q'] +[2026-08-22 18:27:40,755] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:A>Q +[2026-08-22 18:27:45,950] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:27:46,338] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:E>W +[2026-08-22 18:28:05,230] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:28:05,629] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:T>S +[2026-08-22 18:28:52,124] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.005e8) +[2026-08-22 18:28:52,724] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.1898 +[2026-08-22 18:28:52,724] [INFO] [train_post.py:1185] [ep 20] alpha=0.984 buffer=620 | wt=NAVDTGSRTEDESPKRTVPV | 8970s +[2026-08-22 18:28:53,277] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 18:28:59,164] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:29:00,597] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.652370914816856, 330.0, 0.0) +[2026-08-22 18:29:16,144] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=199K, U=1.019e8) +[2026-08-22 18:29:16,154] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:K>P +[2026-08-22 18:29:37,737] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.020e8) +[2026-08-22 18:29:37,750] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['14:E>W'] +[2026-08-22 18:29:37,793] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:T>Y +[2026-08-22 18:29:38,153] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:A>W +[2026-08-22 18:29:39,836] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=190K, U=1.050e8) +[2026-08-22 18:29:39,882] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:T>S'] +[2026-08-22 18:29:40,352] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2419 +[2026-08-22 18:29:40,353] [INFO] [train_post.py:1185] [ep 20] alpha=0.985 buffer=560 | wt=PAVTSKKDAGKVAADRPVEP | 10144s +[2026-08-22 18:29:40,894] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 18:29:41,915] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep017_1_20.npz +[2026-08-22 18:29:42,302] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>C +[2026-08-22 18:29:47,715] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:30:07,608] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=237K, U=1.038e8) +[2026-08-22 18:30:08,045] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:K>Q +[2026-08-22 18:30:15,485] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:30:21,332] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:30:22,592] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 18:30:23,889] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:30:24,296] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G;41:Q>G +[2026-08-22 18:30:32,221] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 18:31:04,102] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:31:04,519] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:G>Q +[2026-08-22 18:31:34,910] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=239K, U=1.048e8) +[2026-08-22 18:31:35,046] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:31:35,087] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:D>N +[2026-08-22 18:31:35,298] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:G>Y +[2026-08-22 18:31:35,473] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:D>S +[2026-08-22 18:31:35,761] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:31:36,146] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:G>R;62:P>R +[2026-08-22 18:31:47,348] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:31:47,349] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:31:47,349] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P +[2026-08-22 18:31:47,349] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:31:47,349] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:31:47,349] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:31:47,349] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:31:47,349] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:32:18,228] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=248K, U=1.152e8) +[2026-08-22 18:32:18,247] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 10:G>Q;36:S>Q +[2026-08-22 18:32:18,247] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:S>Q +[2026-08-22 18:32:39,926] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRRRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRCCGPSTGACT (steps=20, Q=0.70, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep017_2_20.npz +[2026-08-22 18:32:40,279] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:R>Q +[2026-08-22 18:32:45,561] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep015_0_20.npz +[2026-08-22 18:32:45,939] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G +[2026-08-22 18:32:49,075] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 317.20391845703125, 0.0) +[2026-08-22 18:33:03,609] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:33:14,491] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.047e8) +[2026-08-22 18:33:14,497] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['73:D>S'] +[2026-08-22 18:33:16,475] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=213K, U=1.038e8) +[2026-08-22 18:33:16,514] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['6:G>Y'] +[2026-08-22 18:33:16,967] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:G>Y +[2026-08-22 18:33:20,697] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:33:22,162] [INFO] [train_post.py:710] Survivor mutant: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR (steps=20, Q=0.66, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo113_s20_ep021_0_20.npz +[2026-08-22 18:33:22,163] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:G>A +[2026-08-22 18:33:22,548] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:P>A +[2026-08-22 18:33:50,851] [INFO] [train_post.py:710] Survivor mutant: GTERRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo140_s20_ep014_0_20.npz +[2026-08-22 18:33:50,855] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>E +[2026-08-22 18:33:50,855] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>E +[2026-08-22 18:33:51,158] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:33:51,179] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GTERRAGGSDTDTRSSDTTA... (n_res=80) +[2026-08-22 18:33:51,400] [INFO] [pseudo_labels.py:75] 伪标签回流: 144 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1152 条） +[2026-08-22 18:34:01,139] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:34:01,503] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:V>T +[2026-08-22 18:34:15,133] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:34:15,534] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:E>P +[2026-08-22 18:34:34,707] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:34:34,719] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:D>N +[2026-08-22 18:34:40,623] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:34:59,352] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=215K, U=1.086e8) +[2026-08-22 18:35:00,778] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQRKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT +[2026-08-22 18:35:01,207] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>Q +[2026-08-22 18:35:21,493] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep015_1_20.npz +[2026-08-22 18:35:21,874] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G;40:Q>G;41:Q>G +[2026-08-22 18:35:30,117] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=210K, U=1.072e8) +[2026-08-22 18:35:30,117] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['20:P>A'] +[2026-08-22 18:35:30,497] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:35:30,526] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PAVTSKKDAGKVAADRPVEP... (n_res=80) +[2026-08-22 18:35:30,848] [INFO] [pseudo_labels.py:75] 伪标签回流: 145 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1160 条） +[2026-08-22 18:35:40,430] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=181K, U=1.017e8) +[2026-08-22 18:35:40,440] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:35:40,440] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:35:40,440] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P +[2026-08-22 18:35:40,824] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:T>W +[2026-08-22 18:35:49,218] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=261K, U=1.017e8) +[2026-08-22 18:35:54,858] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:35:55,248] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:V>N +[2026-08-22 18:37:02,382] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=245K, U=1.073e8) +[2026-08-22 18:37:02,720] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:37:02,748] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPR... (n_res=80) +[2026-08-22 18:37:02,987] [INFO] [pseudo_labels.py:75] 伪标签回流: 145 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1160 条） +[2026-08-22 18:37:19,464] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=180K, U=1.171e8) +[2026-08-22 18:37:19,856] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:E>P +[2026-08-22 18:37:40,613] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.002e8) +[2026-08-22 18:37:40,634] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:D>N +[2026-08-22 18:37:40,651] [WARNING] [train_post.py:1158] [ep 24] Path B suffered 15 consecutive episodes of 0 survivors -> backtracking to parent structure YAVDTGSRTEDESPKRTVPV... (1 remaining in stack) +[2026-08-22 18:37:40,990] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:37:41,011] [INFO] [train_post.py:1165] ✓ Backtracked successfully to parent YAVDTGSRTEDESPKRTVPV... (n_res=80) +[2026-08-22 18:37:52,572] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep015_2_20.npz +[2026-08-22 18:37:52,949] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G;41:Q>G +[2026-08-22 18:38:09,303] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.18806529045105, 285.8447617292404, 0.0) +[2026-08-22 18:39:04,487] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=208K, U=1.110e8) +[2026-08-22 18:39:04,488] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['26:E>P'] +[2026-08-22 18:39:04,505] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P +[2026-08-22 18:39:04,505] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:39:11,333] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.16665256023407, 0.0) +[2026-08-22 18:39:36,088] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:39:36,088] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>E +[2026-08-22 18:39:36,435] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:D>R +[2026-08-22 18:39:43,817] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:40:14,739] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 18:40:15,119] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G;41:Q>G +[2026-08-22 18:40:22,084] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:40:22,104] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P +[2026-08-22 18:40:22,104] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:G>P;32:K>P +[2026-08-22 18:40:22,105] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 18:40:22,479] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:R>T +[2026-08-22 18:40:29,609] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-22 18:40:55,764] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:40:56,123] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:T>K +[2026-08-22 18:41:20,314] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=193K, U=1.002e8) +[2026-08-22 18:41:20,665] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:K>R;43:K>R +[2026-08-22 18:41:48,620] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:41:48,644] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 14:E>W +[2026-08-22 18:41:49,008] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:V>W +[2026-08-22 18:42:00,042] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.066e8) +[2026-08-22 18:42:00,060] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P +[2026-08-22 18:42:00,060] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P +[2026-08-22 18:42:00,433] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:A>T +[2026-08-22 18:42:33,309] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:42:39,255] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 18:42:39,627] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G +[2026-08-22 18:43:11,057] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=290K, U=1.068e8) +[2026-08-22 18:43:11,435] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:T>I +[2026-08-22 18:43:12,715] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.927393078804016, 277.6128803566098, 0.0) +[2026-08-22 18:43:13,992] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=208K, U=1.138e8) +[2026-08-22 18:43:40,021] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=203K, U=1.009e8) +[2026-08-22 18:43:40,396] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:G>P;33:G>P +[2026-08-22 18:43:50,667] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:43:51,058] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:Q>A +[2026-08-22 18:43:53,981] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.021e8) +[2026-08-22 18:43:54,040] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['73:V>W'] +[2026-08-22 18:43:54,102] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>W +[2026-08-22 18:43:54,102] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:T>Y +[2026-08-22 18:43:54,102] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 14:E>W +[2026-08-22 18:44:22,443] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:44:28,626] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:44:28,627] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q;36:S>Q +[2026-08-22 18:44:28,627] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q;36:S>Q +[2026-08-22 18:44:28,627] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q +[2026-08-22 18:44:28,627] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:S>Q +[2026-08-22 18:44:28,627] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:S>Q +[2026-08-22 18:44:28,628] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:P>Q;35:A>Q;36:S>Q +[2026-08-22 18:44:28,635] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=380 | wt=PPGGPVPSKGKTETGAEKER | 6774s +[2026-08-22 18:44:29,199] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 18:44:34,462] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.091e8) +[2026-08-22 18:44:34,486] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3919 +[2026-08-22 18:44:34,487] [INFO] [train_post.py:1185] [ep 20] alpha=0.983 buffer=700 | wt=PTTKGGPDVTGDDGGPDEDV | 16649s +[2026-08-22 18:44:35,006] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 18:44:41,568] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:44:42,281] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 311.3668944835663, 0.0) +[2026-08-22 18:45:04,419] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 18:45:04,806] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:Q>G +[2026-08-22 18:45:12,518] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 18:45:33,788] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=206K, U=1.000e8) +[2026-08-22 18:45:37,754] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:45:37,773] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:45:37,773] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:45:37,773] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:45:37,773] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:45:38,167] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:G>I +[2026-08-22 18:45:42,535] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.041e8) +[2026-08-22 18:45:49,931] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:45:52,203] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:45:52,618] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>V;69:D>V +[2026-08-22 18:45:59,751] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:46:00,115] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:K>R +[2026-08-22 18:46:30,447] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:46:30,448] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:E>C +[2026-08-22 18:46:30,801] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:K>R +[2026-08-22 18:47:06,621] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:47:07,023] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:A>Q +[2026-08-22 18:47:17,968] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.115e8) +[2026-08-22 18:47:17,969] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['22:G>I'] +[2026-08-22 18:47:17,997] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:47:17,997] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:47:17,997] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:D>S +[2026-08-22 18:47:25,273] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:47:29,531] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep015_3_20.npz +[2026-08-22 18:47:29,870] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:47:29,900] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 18:47:30,086] [INFO] [pseudo_labels.py:75] 伪标签回流: 147 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1176 条） +[2026-08-22 18:47:45,010] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=252K, U=1.102e8) +[2026-08-22 18:47:51,414] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:48:05,806] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=205K, U=1.033e8) +[2026-08-22 18:48:06,183] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:Q>R +[2026-08-22 18:48:29,706] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=277K, U=1.113e8) +[2026-08-22 18:48:29,706] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['41:K>R'] +[2026-08-22 18:48:30,075] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:E>G +[2026-08-22 18:48:39,808] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:48:39,817] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:48:39,817] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:48:39,817] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:48:39,818] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:48:40,207] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:K>I +[2026-08-22 18:48:41,828] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.346796751022339, 300.2119445800781, 0.0) +[2026-08-22 18:49:03,442] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:49:09,304] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:49:14,230] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.731443166732788, 260.0, 0.0) +[2026-08-22 18:49:22,456] [INFO] [train_post.py:710] Survivor mutant: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDQQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo113_s20_ep023_0_20.npz +[2026-08-22 18:49:22,926] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:Q>A +[2026-08-22 18:49:58,179] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:49:58,571] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:P>M +[2026-08-22 18:50:08,116] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.123e8) +[2026-08-22 18:50:08,120] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['32:Q>R'] +[2026-08-22 18:50:08,121] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:Q>R +[2026-08-22 18:50:08,121] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:Q>R +[2026-08-22 18:50:08,475] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:G>R +[2026-08-22 18:50:18,938] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.090e8) +[2026-08-22 18:50:18,941] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['15:K>I'] +[2026-08-22 18:50:19,340] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:P>I +[2026-08-22 18:50:20,691] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:50:24,424] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.955026596784592, 260.0, 0.0) +[2026-08-22 18:50:26,557] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:50:34,787] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:50:35,177] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:E>P +[2026-08-22 18:50:40,595] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=246K, U=1.026e8) +[2026-08-22 18:50:40,603] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>E +[2026-08-22 18:50:48,643] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 316.28085803985596, 0.0) +[2026-08-22 18:51:21,847] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=205K, U=1.009e8) +[2026-08-22 18:51:21,852] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['35:Q>A'] +[2026-08-22 18:51:22,267] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:A>Q +[2026-08-22 18:51:36,291] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:51:36,649] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:G>R +[2026-08-22 18:51:39,217] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:51:39,581] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:T>L +[2026-08-22 18:51:44,918] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.431096374988556, 330.0, 0.0) +[2026-08-22 18:51:52,705] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=220K, U=1.002e8) +[2026-08-22 18:51:53,088] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:K>M +[2026-08-22 18:51:54,248] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.084e8) +[2026-08-22 18:52:01,287] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:52:10,684] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.121e8) +[2026-08-22 18:52:10,736] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:52:11,060] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:G>P;32:K>P +[2026-08-22 18:52:11,086] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:A>E +[2026-08-22 18:52:12,378] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.143e8) +[2026-08-22 18:52:12,411] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:52:12,411] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:52:18,545] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:53:05,072] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:53:05,450] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G +[2026-08-22 18:53:19,515] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:53:19,867] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:Q>R;34:K>Q +[2026-08-22 18:53:24,527] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=235K, U=1.090e8) +[2026-08-22 18:53:24,540] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['74:T>L'] +[2026-08-22 18:53:24,933] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:G>K +[2026-08-22 18:53:34,456] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:53:34,463] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:53:34,463] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:53:34,463] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:53:34,463] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:53:34,833] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:Y>I +[2026-08-22 18:53:40,861] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDQQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR +[2026-08-22 18:53:41,269] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 18:53:41,300] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PAVTSKKDAGKVAADRPVEP... (n_res=80) +[2026-08-22 18:53:41,457] [INFO] [pseudo_labels.py:75] 伪标签回流: 148 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1184 条） +[2026-08-22 18:53:47,670] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=206K, U=1.080e8) +[2026-08-22 18:53:48,047] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:G>R +[2026-08-22 18:53:49,550] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.019e8) +[2026-08-22 18:53:49,934] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:K>P +[2026-08-22 18:53:53,534] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=220K, U=1.066e8) +[2026-08-22 18:53:53,889] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>Y +[2026-08-22 18:53:54,400] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=206K, U=1.056e8) +[2026-08-22 18:53:54,451] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:S>Q +[2026-08-22 18:53:54,452] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q +[2026-08-22 18:53:54,452] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q +[2026-08-22 18:53:54,452] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q +[2026-08-22 18:53:54,452] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:K>Q;36:S>Q +[2026-08-22 18:55:10,540] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.034e8) +[2026-08-22 18:55:10,545] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['33:Q>R'] +[2026-08-22 18:55:10,910] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:Q>G +[2026-08-22 18:55:15,773] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.873254895210266, 325.6428966522217, 0.0) +[2026-08-22 18:55:30,043] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep016_0_20.npz +[2026-08-22 18:55:30,415] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:G>Q +[2026-08-22 18:55:45,294] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=218K, U=1.061e8) +[2026-08-22 18:55:45,692] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:T>M +[2026-08-22 18:55:49,845] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=220K, U=1.190e8) +[2026-08-22 18:55:50,263] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>E +[2026-08-22 18:55:50,980] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=224K, U=1.003e8) +[2026-08-22 18:55:50,981] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['32:K>P'] +[2026-08-22 18:55:51,356] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:R>P +[2026-08-22 18:56:06,726] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.174e8) +[2026-08-22 18:56:06,726] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['51:G>R'] +[2026-08-22 18:56:07,084] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>L +[2026-08-22 18:56:22,907] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 281/400 (T=316K, U=1.076e8) +[2026-08-22 18:56:28,608] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:56:33,904] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:56:33,916] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:P>M +[2026-08-22 18:56:33,917] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>Q;36:S>Q +[2026-08-22 18:56:33,917] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 36:S>Q +[2026-08-22 18:56:34,306] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:E>Q +[2026-08-22 18:56:59,915] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=171K, U=1.038e8) +[2026-08-22 18:56:59,928] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:56:59,928] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:57:05,774] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 18:57:06,034] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=173K, U=1.007e8) +[2026-08-22 18:57:06,485] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:K>P +[2026-08-22 18:57:34,457] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=296K, U=1.022e8) +[2026-08-22 18:57:34,468] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:Q>R +[2026-08-22 18:57:34,468] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:Q>R +[2026-08-22 18:57:40,694] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 18:57:41,004] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:57:41,373] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:R>K +[2026-08-22 18:57:55,266] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.072e8) +[2026-08-22 18:58:20,794] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:58:20,800] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:58:20,800] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:58:20,800] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:58:20,800] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:58:20,800] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 18:58:21,197] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:G>S +[2026-08-22 18:58:36,646] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 300/400 (T=316K, U=1.062e8) +[2026-08-22 18:58:44,256] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 324/400 (T=330K, U=1.063e8) +[2026-08-22 18:58:44,261] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['41:G>Q'] +[2026-08-22 18:58:44,685] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G +[2026-08-22 18:58:53,117] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=203K, U=1.090e8) +[2026-08-22 18:58:53,499] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:K>P +[2026-08-22 18:58:55,099] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 257/400 (T=294K, U=1.032e8) +[2026-08-22 18:58:55,116] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['33:E>Q'] +[2026-08-22 18:58:59,050] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 18:58:59,471] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:K>R +[2026-08-22 18:59:41,281] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=171K, U=1.048e8) +[2026-08-22 18:59:41,675] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:P>I;76:V>I +[2026-08-22 19:00:16,848] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.178e8) +[2026-08-22 19:00:17,224] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:G>L +[2026-08-22 19:00:27,226] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:00:37,226] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_01/denovo161_s20.cif +[2026-08-22 19:00:37,233] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GEAEVRVGTPPEKSKRSVDGDDTEETKRPA... n_res=80 +[2026-08-22 19:00:37,247] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 19:00:37,247] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 19:00:49,300] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:01:03,934] [INFO] [train_post.py:710] Survivor mutant: PVAGPGEARGTDETPVERSAASKAKETGSVGKGSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo164_s20_ep008_0_20.npz +[2026-08-22 19:01:04,328] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:K>P +[2026-08-22 19:01:09,441] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 19:01:09,864] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>Q +[2026-08-22 19:01:28,405] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQRRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep020_0_20.npz +[2026-08-22 19:01:28,757] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:P>Q +[2026-08-22 19:01:31,832] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 326.0621385574341, 0.0) +[2026-08-22 19:02:02,520] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=240K, U=1.217e8) +[2026-08-22 19:02:02,525] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['14:P>I'] +[2026-08-22 19:02:02,940] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:R>I +[2026-08-22 19:02:06,918] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:02:07,308] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:Q>A +[2026-08-22 19:02:21,349] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=178K, U=1.173e8) +[2026-08-22 19:02:21,750] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:K>P;26:E>P +[2026-08-22 19:02:45,538] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=308K, U=1.200e8) +[2026-08-22 19:02:45,544] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['75:G>L'] +[2026-08-22 19:02:45,579] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>K +[2026-08-22 19:02:51,256] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:02:51,341] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:02:51,707] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:A>E +[2026-08-22 19:03:14,379] [INFO] [train_post.py:841] Quick-check passed: U=-1361627.4 kcal/mol, initiating dual-path exploration +[2026-08-22 19:03:33,692] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep016_1_20.npz +[2026-08-22 19:03:33,695] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:V>Q;41:G>Q +[2026-08-22 19:03:34,040] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:03:34,067] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 19:03:34,226] [INFO] [pseudo_labels.py:75] 伪标签回流: 152 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1216 条） +[2026-08-22 19:03:37,853] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=173K, U=1.104e8) +[2026-08-22 19:03:37,858] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['25:K>P', '26:E>P'] +[2026-08-22 19:03:38,243] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:03:38,260] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PVAGPGEARGTDETPVERSA... (n_res=80) +[2026-08-22 19:03:38,543] [INFO] [pseudo_labels.py:75] 伪标签回流: 152 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1216 条） +[2026-08-22 19:03:51,771] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQKRRSQDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep020_1_20.npz +[2026-08-22 19:03:52,122] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:G>C +[2026-08-22 19:04:03,205] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:04:03,573] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>V +[2026-08-22 19:04:17,895] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=226K, U=1.013e8) +[2026-08-22 19:04:17,909] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['8:R>I'] +[2026-08-22 19:04:23,984] [INFO] [train_post.py:710] Survivor mutant: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo113_s20_ep024_0_20.npz +[2026-08-22 19:04:24,138] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:04:24,386] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:Q>A +[2026-08-22 19:04:28,301] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=210K, U=1.262e8) +[2026-08-22 19:04:28,305] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['20:A>E'] +[2026-08-22 19:04:28,312] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>E +[2026-08-22 19:05:40,289] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:05:40,294] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 19:05:40,295] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 19:05:40,295] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 19:05:40,295] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 19:05:40,295] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:D>N +[2026-08-22 19:05:40,679] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:P>I +[2026-08-22 19:05:44,012] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.064e8) +[2026-08-22 19:05:44,024] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 41:A>G +[2026-08-22 19:05:44,339] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:05:44,373] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPR... (n_res=80) +[2026-08-22 19:05:44,545] [INFO] [pseudo_labels.py:75] 伪标签回流: 153 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1224 条） +[2026-08-22 19:05:44,549] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2813 +[2026-08-22 19:05:44,550] [INFO] [train_post.py:1185] [ep 20] alpha=0.983 buffer=660 | wt=GATDEDGAGKTADKEAPRPR | 18381s +[2026-08-22 19:05:45,089] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:05:59,998] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.194 +[2026-08-22 19:06:26,259] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=297K, U=1.008e8) +[2026-08-22 19:06:26,265] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['68:G>V'] +[2026-08-22 19:06:26,293] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:A>K +[2026-08-22 19:06:32,192] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:06:40,487] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR +[2026-08-22 19:06:40,887] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:Q>A +[2026-08-22 19:07:11,945] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=174K, U=1.018e8) +[2026-08-22 19:07:11,963] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 19:07:11,963] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:Y>N +[2026-08-22 19:07:12,571] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:07:44,927] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:07:44,932] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 75:G>L +[2026-08-22 19:07:50,541] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:07:58,724] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.558666706085205, 330.0, 0.0) +[2026-08-22 19:08:15,739] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_07/denovo45_s20.cif +[2026-08-22 19:08:15,746] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: PAVAEPGPAARVKGKKAGRDVAAETKVTKD... n_res=80 +[2026-08-22 19:08:15,772] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 19:08:15,773] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 19:08:43,416] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.5398340225219727, 316.1620658636093, 0.0) +[2026-08-22 19:08:57,751] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=234K, U=1.152e8) +[2026-08-22 19:08:57,756] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:Q>A +[2026-08-22 19:08:58,143] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:Q>A +[2026-08-22 19:09:02,387] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:09:08,112] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:09:21,201] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:09:21,638] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:G>Q +[2026-08-22 19:09:48,151] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3184 +[2026-08-22 19:09:48,232] [INFO] [train_post.py:1185] [ep 20] alpha=0.983 buffer=700 | wt=WPEPEGKTGRSAVEDATVPE | 12792s +[2026-08-22 19:09:48,805] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:09:49,106] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.905442535877228, 305.3440249674022, 0.0) +[2026-08-22 19:10:01,864] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:10:01,864] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>E +[2026-08-22 19:10:02,221] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:E>R +[2026-08-22 19:10:17,713] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:10:17,718] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 74:T>L;75:G>L;76:V>L +[2026-08-22 19:10:18,210] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:10:34,577] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_08/denovo117_s20.cif +[2026-08-22 19:10:34,584] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: PDRRKTSSPAKDTVAPERDVEKGSSRGPAV... n_res=80 +[2026-08-22 19:10:34,598] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 19:10:34,598] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 19:11:02,103] [INFO] [train_post.py:841] Quick-check passed: U=-1364984.5 kcal/mol, initiating dual-path exploration +[2026-08-22 19:11:02,984] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:11:03,371] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:P>T;80:S>T +[2026-08-22 19:11:15,509] [INFO] [train_post.py:710] Survivor mutant: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDQAQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo113_s20_ep024_1_20.npz +[2026-08-22 19:11:15,926] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:Q>A +[2026-08-22 19:11:27,412] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.392348289489746, 260.0, 0.0) +[2026-08-22 19:11:48,240] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep017_0_20.npz +[2026-08-22 19:11:48,620] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:G>Q +[2026-08-22 19:11:56,140] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=222K, U=1.002e8) +[2026-08-22 19:12:41,211] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:12:41,584] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:P>S +[2026-08-22 19:12:46,407] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:13:03,456] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=246K, U=1.083e8) +[2026-08-22 19:13:03,823] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:S>T +[2026-08-22 19:13:13,816] [INFO] [train_post.py:841] Quick-check passed: U=-1309083.7 kcal/mol, initiating dual-path exploration +[2026-08-22 19:13:21,326] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 321.1220579147339, 0.0) +[2026-08-22 19:13:33,576] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDAQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR +[2026-08-22 19:13:33,986] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:Q>A +[2026-08-22 19:14:04,293] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:14:04,647] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:R>Q +[2026-08-22 19:14:04,700] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.314 +[2026-08-22 19:14:22,140] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQGGGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep017_1_20.npz +[2026-08-22 19:14:22,516] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:G>Q;40:G>Q;41:G>Q +[2026-08-22 19:14:35,811] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=221K, U=1.023e8) +[2026-08-22 19:14:36,191] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:K>P +[2026-08-22 19:14:40,140] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:14:40,492] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>E +[2026-08-22 19:15:13,742] [INFO] [train_post.py:710] Survivor mutant: GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTDETTTPTADSKAS (steps=20, Q=0.72, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo161_s20_ep000_0_20.npz +[2026-08-22 19:15:14,104] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:S>T +[2026-08-22 19:15:53,689] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=240K, U=1.011e8) +[2026-08-22 19:15:53,696] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['33:Q>A'] +[2026-08-22 19:15:54,080] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:15:54,107] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PAVTSKKDAGKVAADRPVEP... (n_res=80) +[2026-08-22 19:15:54,472] [INFO] [pseudo_labels.py:75] 伪标签回流: 157 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1256 条） +[2026-08-22 19:15:57,307] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.072e8) +[2026-08-22 19:15:57,381] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:15:57,381] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:15:57,754] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:K>P +[2026-08-22 19:16:07,034] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.282 +[2026-08-22 19:16:20,331] [INFO] [train_post.py:710] Survivor mutant: GATDEDGAGKTADKEAPRPRTAKVTPSDAPRQQQRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep021_0_20.npz +[2026-08-22 19:16:20,694] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:R>Q +[2026-08-22 19:16:42,469] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:16:50,901] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep017_2_20.npz +[2026-08-22 19:16:51,293] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:P>L;67:G>L +[2026-08-22 19:16:53,553] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_09/denovo186_s20.cif +[2026-08-22 19:16:53,587] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: VSGKSGGKDKRRARAAGKVSAPAVDPAAKE... n_res=80 +[2026-08-22 19:16:53,605] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 19:16:53,605] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 19:16:53,710] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=224K, U=1.056e8) +[2026-08-22 19:16:53,724] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['63:T>E'] +[2026-08-22 19:16:53,748] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 20:A>E +[2026-08-22 19:16:54,099] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:T>E +[2026-08-22 19:16:59,037] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=237K, U=1.025e8) +[2026-08-22 19:16:59,038] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['80:S>T'] +[2026-08-22 19:16:59,399] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:V>T;48:V>T +[2026-08-22 19:17:25,107] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.037e8) +[2026-08-22 19:17:25,107] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['25:K>P'] +[2026-08-22 19:17:25,108] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 19:17:25,487] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:K>S;24:A>S +[2026-08-22 19:18:08,842] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=228K, U=1.122e8) +[2026-08-22 19:18:09,193] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:G>R +[2026-08-22 19:18:37,615] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=214K, U=1.064e8) +[2026-08-22 19:18:37,970] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:T>E +[2026-08-22 19:18:52,785] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=235K, U=1.058e8) +[2026-08-22 19:18:53,152] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:P>T +[2026-08-22 19:19:09,519] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.086e8) +[2026-08-22 19:19:19,410] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.031e8) +[2026-08-22 19:19:19,796] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:G>Q +[2026-08-22 19:19:29,001] [INFO] [train_post.py:841] Quick-check passed: U=-1293764.7 kcal/mol, initiating dual-path exploration +[2026-08-22 19:20:28,182] [INFO] [train_post.py:710] Survivor mutant: GATDEDGARKTADKEAPRPRTAKVTPSDAPRQQRRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRECGPSTGACT (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo174_s20_ep021_1_20.npz +[2026-08-22 19:20:28,525] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:20:28,559] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATDEDGAGKTADKEAPRPR... (n_res=80) +[2026-08-22 19:20:28,768] [INFO] [pseudo_labels.py:75] 伪标签回流: 160 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1280 条） +[2026-08-22 19:20:46,506] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=232K, U=1.251e8) +[2026-08-22 19:20:46,507] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['73:P>T'] +[2026-08-22 19:20:46,892] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>V +[2026-08-22 19:21:10,729] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 269.6799467206001, 0.0) +[2026-08-22 19:21:39,127] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=252K, U=1.017e8) +[2026-08-22 19:21:39,485] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:T>E +[2026-08-22 19:21:40,608] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.1272177696228027, 264.6566494703293, 0.0) +[2026-08-22 19:21:52,295] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 19:21:52,681] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:T>G +[2026-08-22 19:22:18,420] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.305 +[2026-08-22 19:22:27,258] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:22:27,650] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:K>S;80:S>C +[2026-08-22 19:22:50,053] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 299.1001803725958, 0.0) +[2026-08-22 19:22:50,103] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:22:50,121] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P +[2026-08-22 19:22:50,121] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>P +[2026-08-22 19:22:50,121] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:22:50,121] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 19:22:50,498] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:G>P +[2026-08-22 19:22:51,547] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:23:03,793] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 251/400 (T=272K, U=1.114e8) +[2026-08-22 19:23:03,799] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:R>T;79:A>T;80:S>T +[2026-08-22 19:23:03,799] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:S>T +[2026-08-22 19:23:04,124] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:23:04,128] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GEAEVRVGTPPEKSKRSVDG... (n_res=80) +[2026-08-22 19:23:04,262] [INFO] [pseudo_labels.py:75] 伪标签回流: 160 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1280 条） +[2026-08-22 19:23:04,266] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=GEAEVRVGTPPEKSKRSVDG | 1187s +[2026-08-22 19:23:05,047] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:23:23,893] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=224K, U=1.087e8) +[2026-08-22 19:23:23,893] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['19:T>E'] +[2026-08-22 19:23:24,256] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.1387 +[2026-08-22 19:23:24,257] [INFO] [train_post.py:1185] [ep 20] alpha=0.986 buffer=500 | wt=GTERRAGGSDTDTRSSDTTA | 11845s +[2026-08-22 19:23:24,729] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:23:32,337] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:23:42,496] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.065e8) +[2026-08-22 19:23:42,859] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:23:42,890] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 19:23:43,160] [INFO] [pseudo_labels.py:75] 伪标签回流: 160 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1280 条） +[2026-08-22 19:24:08,946] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:24:09,339] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:A>Q +[2026-08-22 19:24:09,793] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:24:10,218] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:S>C;46:E>C +[2026-08-22 19:24:13,370] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=190K, U=1.080e8) +[2026-08-22 19:24:13,773] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>S +[2026-08-22 19:24:41,655] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=204K, U=1.131e8) +[2026-08-22 19:24:41,658] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['31:G>P'] +[2026-08-22 19:24:41,664] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 19:24:41,664] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P;26:E>P +[2026-08-22 19:24:41,664] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 19:24:41,682] [INFO] [train_post.py:1185] [ep 10] alpha=0.993 buffer=280 | wt=PVAGPGEARGTDETPVERSA | 6566s +[2026-08-22 19:24:42,217] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:24:48,995] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 261.21201372146606, 0.0) +[2026-08-22 19:24:54,817] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:24:54,817] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:T>E;63:T>E +[2026-08-22 19:24:55,166] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:A>R +[2026-08-22 19:25:41,281] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=194K, U=1.069e8) +[2026-08-22 19:25:41,714] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:E>H +[2026-08-22 19:25:51,483] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=185K, U=1.128e8) +[2026-08-22 19:25:51,904] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:Q>A +[2026-08-22 19:26:00,190] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:26:00,194] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P +[2026-08-22 19:26:00,194] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:26:00,194] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P;26:E>P +[2026-08-22 19:26:00,195] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:26:00,574] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:G>P +[2026-08-22 19:26:01,924] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=194K, U=1.031e8) +[2026-08-22 19:26:02,324] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>S +[2026-08-22 19:27:24,966] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:27:38,618] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=206K, U=1.012e8) +[2026-08-22 19:27:39,049] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:E>Y +[2026-08-22 19:27:49,685] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=202K, U=1.124e8) +[2026-08-22 19:27:49,696] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['34:Q>A'] +[2026-08-22 19:27:49,745] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:Q>A +[2026-08-22 19:27:50,148] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:P>Q +[2026-08-22 19:27:50,471] [INFO] [train_post.py:710] Survivor mutant: GTERRAGGSDTDTRSSDTTRAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG (steps=20, Q=0.56, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo140_s20_ep021_0_20.npz +[2026-08-22 19:27:50,797] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:27:50,820] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GTERRAGGSDTDTRSSDTTR... (n_res=80) +[2026-08-22 19:27:50,991] [INFO] [pseudo_labels.py:75] 伪标签回流: 161 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1288 条） +[2026-08-22 19:28:11,750] [INFO] [train_post.py:710] Survivor mutant: PVAGPGEARGTDETPVERSAASKAKETGSVGKPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo164_s20_ep011_0_20.npz +[2026-08-22 19:28:11,750] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:28:11,750] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 19:28:12,082] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:28:12,103] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PVAGPGEARGTDETPVERSA... (n_res=80) +[2026-08-22 19:28:12,244] [INFO] [pseudo_labels.py:75] 伪标签回流: 162 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1296 条） +[2026-08-22 19:28:12,480] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-22 19:28:24,299] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2618 +[2026-08-22 19:28:24,300] [INFO] [train_post.py:1185] [ep 20] alpha=0.982 buffer=740 | wt=PPGGPVPSKGKTETGAEKER | 9410s +[2026-08-22 19:28:24,851] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:28:40,248] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 279/400 (T=258K, U=1.070e8) +[2026-08-22 19:28:40,248] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['33:R>S'] +[2026-08-22 19:28:40,635] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>R +[2026-08-22 19:28:41,953] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:28:42,329] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:G>R +[2026-08-22 19:29:34,341] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:29:34,721] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:G>Q;40:G>Q +[2026-08-22 19:29:44,723] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=200K, U=1.001e8) +[2026-08-22 19:29:44,723] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 11:K>Q +[2026-08-22 19:29:45,112] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:P>Q +[2026-08-22 19:29:55,791] [INFO] [train_post.py:710] Survivor mutant: PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA (steps=20, Q=0.56, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo117_s20_ep000_0_20.npz +[2026-08-22 19:29:56,168] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:S>L;49:K>S;61:D>L +[2026-08-22 19:30:08,603] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.559258371591568, 269.6444006562233, 0.0) +[2026-08-22 19:30:27,514] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=184K, U=1.221e8) +[2026-08-22 19:30:27,915] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>R +[2026-08-22 19:30:41,158] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=246K, U=1.068e8) +[2026-08-22 19:30:41,161] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['9:G>R'] +[2026-08-22 19:30:41,548] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:G>Y +[2026-08-22 19:30:44,553] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.201192259788513, 294.98519741836935, 0.0) +[2026-08-22 19:31:19,537] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:31:19,920] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>P;56:G>N +[2026-08-22 19:31:37,028] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=209K, U=1.020e8) +[2026-08-22 19:31:37,406] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:R>C;46:E>C;47:E>C +[2026-08-22 19:31:55,553] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:31:55,935] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:D>T;69:E>T +[2026-08-22 19:32:00,147] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep018_0_20.npz +[2026-08-22 19:32:00,525] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:G>Q;40:G>Q +[2026-08-22 19:32:03,556] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=229K, U=1.085e8) +[2026-08-22 19:32:10,860] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:32:12,404] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=184K, U=1.006e8) +[2026-08-22 19:32:12,405] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['61:A>R'] +[2026-08-22 19:32:12,864] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:A>G +[2026-08-22 19:32:14,081] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:32:24,915] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.035e8) +[2026-08-22 19:32:24,921] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:Q>R +[2026-08-22 19:32:24,921] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:E>C;73:G>C +[2026-08-22 19:32:32,368] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:32:59,628] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=194K, U=1.093e8) +[2026-08-22 19:33:00,012] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:S>M +[2026-08-22 19:33:04,043] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=195K, U=1.019e8) +[2026-08-22 19:33:04,046] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['46:E>C'] +[2026-08-22 19:33:04,437] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:E>H +[2026-08-22 19:33:28,910] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:33:28,931] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:Q>A +[2026-08-22 19:33:29,326] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:P>F +[2026-08-22 19:33:32,622] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:33:32,978] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:R>E +[2026-08-22 19:33:50,112] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:33:50,112] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:Q>R +[2026-08-22 19:33:50,464] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:P>Q +[2026-08-22 19:34:05,439] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.010e8) +[2026-08-22 19:34:05,861] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:G>Q +[2026-08-22 19:34:28,628] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=215K, U=1.045e8) +[2026-08-22 19:34:28,628] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:A>R +[2026-08-22 19:34:29,069] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:K>S +[2026-08-22 19:34:29,888] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 310.70200181007385, 0.0) +[2026-08-22 19:34:44,203] [INFO] [train_post.py:710] Survivor mutant: GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo161_s20_ep001_0_20.npz +[2026-08-22 19:34:44,581] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:P>T;80:S>T +[2026-08-22 19:35:18,212] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 269/400 (T=253K, U=1.018e8) +[2026-08-22 19:35:18,614] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:R>M;38:A>R +[2026-08-22 19:35:25,584] [INFO] [train_post.py:710] Survivor mutant: PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVEKPGA (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo117_s20_ep000_1_20.npz +[2026-08-22 19:35:25,947] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:V>P +[2026-08-22 19:35:39,882] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:35:39,889] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:35:39,889] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:35:39,889] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 31:G>P;32:K>P +[2026-08-22 19:35:39,889] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P;71:G>W +[2026-08-22 19:35:39,890] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 19:35:39,890] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P;32:K>P;71:G>P +[2026-08-22 19:35:46,706] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:35:47,997] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=271K, U=1.241e8) +[2026-08-22 19:35:48,003] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:T>E;64:V>E +[2026-08-22 19:35:48,004] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:T>E +[2026-08-22 19:35:48,357] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:R>E +[2026-08-22 19:35:49,518] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=208K, U=1.093e8) +[2026-08-22 19:35:49,549] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:Q>A +[2026-08-22 19:35:55,894] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:36:20,793] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.131e8) +[2026-08-22 19:36:20,794] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['39:G>Q'] +[2026-08-22 19:36:21,183] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>Q +[2026-08-22 19:36:21,650] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=290K, U=1.111e8) +[2026-08-22 19:36:22,037] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:D>R +[2026-08-22 19:36:29,516] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=211K, U=1.047e8) +[2026-08-22 19:36:29,520] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['13:K>S'] +[2026-08-22 19:36:29,544] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=PAVAEPGPAARVKGKKAGRD | 1524s +[2026-08-22 19:36:31,054] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:36:51,967] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=246K, U=1.049e8) +[2026-08-22 19:36:52,375] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:S>T +[2026-08-22 19:36:57,037] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:36:57,038] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 19:36:57,038] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P;32:K>P +[2026-08-22 19:36:57,038] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:36:57,038] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:36:57,038] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 19:36:57,038] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 19:36:57,039] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:37:05,060] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=203K, U=1.033e8) +[2026-08-22 19:37:05,467] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:V>P;51:K>S +[2026-08-22 19:37:25,529] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:37:26,063] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:A>F +[2026-08-22 19:37:35,983] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.049e8) +[2026-08-22 19:37:43,730] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:37:52,696] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.907965064048767, 260.0, 0.0) +[2026-08-22 19:38:12,542] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=252K, U=1.037e8) +[2026-08-22 19:38:12,935] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:R>K;4:R>A;79:G>P +[2026-08-22 19:38:45,738] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=265K, U=1.040e8) +[2026-08-22 19:38:45,758] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:E>C +[2026-08-22 19:38:47,765] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=252K, U=1.179e8) +[2026-08-22 19:38:47,765] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['80:S>T'] +[2026-08-22 19:38:48,175] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:V>T;48:V>T +[2026-08-22 19:38:49,900] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=199K, U=1.109e8) +[2026-08-22 19:38:50,294] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:A>M;52:D>P;53:A>P +[2026-08-22 19:38:56,405] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 248/400 (T=291K, U=1.057e8) +[2026-08-22 19:38:56,410] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['40:G>Q'] +[2026-08-22 19:38:56,801] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:D>G +[2026-08-22 19:39:04,719] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:39:05,077] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:D>Y +[2026-08-22 19:39:07,706] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:39:08,108] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:D>C +[2026-08-22 19:39:21,645] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=190K, U=1.031e8) +[2026-08-22 19:39:27,778] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:39:53,842] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=209K, U=1.136e8) +[2026-08-22 19:39:54,183] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:39:54,199] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PDRRKTSSPAKDTVAPERDV... (n_res=80) +[2026-08-22 19:39:54,991] [INFO] [pseudo_labels.py:75] 伪标签回流: 166 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1328 条） +[2026-08-22 19:39:54,994] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=PDRRKTSSPAKDTVAPERDV | 1598s +[2026-08-22 19:39:55,679] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:40:07,173] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 19:40:34,728] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.908071517944336, 262.3954813480377, 0.0) +[2026-08-22 19:40:36,814] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=204K, U=1.019e8) +[2026-08-22 19:40:37,203] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:G>N +[2026-08-22 19:40:42,914] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=211K, U=1.168e8) +[2026-08-22 19:40:43,312] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:V>Q +[2026-08-22 19:40:45,547] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:40:45,946] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:T>Q +[2026-08-22 19:41:06,434] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=215K, U=1.118e8) +[2026-08-22 19:41:06,829] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:A>S;33:R>S;34:T>S +[2026-08-22 19:41:12,423] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=255K, U=1.196e8) +[2026-08-22 19:41:19,316] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:41:24,713] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:41:24,713] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:E>C +[2026-08-22 19:41:24,714] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:E>C +[2026-08-22 19:41:34,556] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTGGQGQEPDTGGRTTTGPEGRGKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep018_1_20.npz +[2026-08-22 19:41:34,559] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:G>Q +[2026-08-22 19:41:34,927] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:G>L +[2026-08-22 19:41:43,867] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:41:43,871] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P;26:E>P +[2026-08-22 19:41:43,871] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P +[2026-08-22 19:41:43,871] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:41:44,231] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:G>W +[2026-08-22 19:42:19,454] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=200K, U=1.025e8) +[2026-08-22 19:42:19,462] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['56:G>N'] +[2026-08-22 19:42:19,864] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:K>R +[2026-08-22 19:42:31,254] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=183K, U=1.048e8) +[2026-08-22 19:42:31,276] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:Q>A +[2026-08-22 19:42:31,438] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=222K, U=1.041e8) +[2026-08-22 19:42:31,661] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:V>F +[2026-08-22 19:42:31,831] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>T +[2026-08-22 19:42:38,353] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:42:38,354] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>E +[2026-08-22 19:42:38,354] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:R>E +[2026-08-22 19:42:44,604] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:42:45,872] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:43:32,426] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 268/400 (T=243K, U=1.161e8) +[2026-08-22 19:43:32,837] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>S +[2026-08-22 19:43:37,999] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=207K, U=1.158e8) +[2026-08-22 19:43:38,009] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 19:43:38,009] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:43:38,009] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P;57:R>P +[2026-08-22 19:43:57,199] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.065e8) +[2026-08-22 19:43:57,208] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:G>Q;42:G>Q +[2026-08-22 19:43:57,560] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:43:57,600] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 19:43:57,836] [INFO] [pseudo_labels.py:75] 伪标签回流: 167 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1336 条） +[2026-08-22 19:44:03,095] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:44:03,452] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:E>Y +[2026-08-22 19:44:04,117] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:44:04,469] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:Q>D +[2026-08-22 19:44:44,389] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=217K, U=1.063e8) +[2026-08-22 19:44:44,854] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 281/400 (T=259K, U=1.050e8) +[2026-08-22 19:44:45,207] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=246K, U=1.062e8) +[2026-08-22 19:44:45,283] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:D>V;33:K>V;80:S>T +[2026-08-22 19:44:45,290] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:K>R;52:D>R;53:A>R +[2026-08-22 19:44:45,629] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:44:45,669] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GEAEVRVGTPPEKSKRSVDG... (n_res=80) +[2026-08-22 19:44:45,960] [INFO] [pseudo_labels.py:75] 伪标签回流: 167 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1336 条） +[2026-08-22 19:44:50,834] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 19:44:55,113] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 19:45:43,488] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.004e8) +[2026-08-22 19:45:43,492] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['33:R>S'] +[2026-08-22 19:45:43,943] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>R +[2026-08-22 19:46:06,325] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:46:06,331] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P;26:E>P +[2026-08-22 19:46:06,331] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P;32:K>P +[2026-08-22 19:46:06,331] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:46:06,331] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:46:06,331] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:46:06,331] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P +[2026-08-22 19:46:06,331] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 24:A>P;25:K>P +[2026-08-22 19:46:06,403] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:46:06,809] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:A>Q +[2026-08-22 19:46:20,027] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=277K, U=1.016e8) +[2026-08-22 19:46:20,394] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:P>Q;39:D>Q +[2026-08-22 19:46:28,485] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=196K, U=1.200e8) +[2026-08-22 19:46:28,491] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['51:K>R'] +[2026-08-22 19:46:28,539] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=VSGKSGGKDKRRARAAGKVS | 1616s +[2026-08-22 19:46:29,174] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:46:33,941] [INFO] [train_post.py:710] Survivor mutant: GTYRRAGGSDTDTRSSDTTRAGPKAGDPKEGESKAPDRADKRKDSRPVVVSDKEPTVAREVRTVTEAAPVSSDDDEGRRG (steps=20, Q=0.59, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo140_s20_ep025_0_20.npz +[2026-08-22 19:46:34,330] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:V>R +[2026-08-22 19:47:17,927] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=173K, U=1.129e8) +[2026-08-22 19:47:18,333] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:E>C +[2026-08-22 19:47:20,279] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.439936637878418, 264.8215157985687, 0.0) +[2026-08-22 19:47:41,289] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.640933662652969, 289.88455763459206, 0.0) +[2026-08-22 19:48:17,019] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.4640443325042725, 330.0, 0.0) +[2026-08-22 19:48:17,797] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=247K, U=1.020e8) +[2026-08-22 19:48:17,830] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['38:P>Q', '39:D>Q'] +[2026-08-22 19:48:17,860] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:E>C +[2026-08-22 19:48:25,625] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:48:34,704] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 301.9226281642914, 0.0) +[2026-08-22 19:48:37,339] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:48:37,340] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P;32:K>P +[2026-08-22 19:48:37,340] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P +[2026-08-22 19:48:37,340] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P;31:G>P;32:K>P +[2026-08-22 19:48:37,713] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:K>S +[2026-08-22 19:48:44,345] [INFO] [train_post.py:710] Survivor mutant: PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDQQQQVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo113_s20_ep029_0_20.npz +[2026-08-22 19:48:44,349] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:Q>A +[2026-08-22 19:48:44,653] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.106e8) +[2026-08-22 19:48:44,706] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:48:44,775] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PAVTSKKDAGKVAADRPVEP... (n_res=80) +[2026-08-22 19:48:44,974] [INFO] [pseudo_labels.py:75] 伪标签回流: 168 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1344 条） +[2026-08-22 19:48:45,017] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:48:45,072] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GTYRRAGGSDTDTRSSDTTR... (n_res=80) +[2026-08-22 19:48:45,350] [INFO] [pseudo_labels.py:75] 伪标签回流: 168 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1344 条） +[2026-08-22 19:48:45,532] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 19:48:53,161] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:48:53,537] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:E>H +[2026-08-22 19:48:58,753] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.825595378875732, 260.0, 0.0) +[2026-08-22 19:49:06,698] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_06/denovo144_s20.cif +[2026-08-22 19:49:06,708] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: KATDDTSDSEVVTGASARAGAAKRETKTKR... n_res=80 +[2026-08-22 19:49:06,723] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 19:49:06,723] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 19:49:22,293] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=181K, U=1.009e8) +[2026-08-22 19:49:22,299] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:R>S +[2026-08-22 19:49:22,681] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:D>W +[2026-08-22 19:49:41,597] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:49:41,968] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:R>G +[2026-08-22 19:49:42,583] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:49:42,592] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:Q>R +[2026-08-22 19:49:42,943] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:A>Q +[2026-08-22 19:49:45,658] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:49:46,015] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:S>T +[2026-08-22 19:50:08,841] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:50:09,221] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:S>N;55:S>N;56:G>N +[2026-08-22 19:50:47,900] [INFO] [train_post.py:710] Survivor mutant: PVAGPGEARGTDETPVERSAASKAKETGSVGSPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo164_s20_ep016_0_20.npz +[2026-08-22 19:50:47,912] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:K>P;46:S>P +[2026-08-22 19:50:47,912] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P;31:G>P;32:K>P +[2026-08-22 19:50:48,245] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:50:48,262] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PVAGPGEARGTDETPVERSA... (n_res=80) +[2026-08-22 19:50:48,432] [INFO] [pseudo_labels.py:75] 伪标签回流: 169 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1352 条） +[2026-08-22 19:51:08,746] [INFO] [train_post.py:710] Survivor mutant: PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo117_s20_ep001_0_20.npz +[2026-08-22 19:51:09,104] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:D>Y;70:G>K;76:Y>S +[2026-08-22 19:51:12,303] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=207K, U=1.001e8) +[2026-08-22 19:51:12,736] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:P>T +[2026-08-22 19:51:19,617] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.051e8) +[2026-08-22 19:51:22,110] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.099e8) +[2026-08-22 19:51:29,150] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:51:45,346] [INFO] [train_post.py:841] Quick-check passed: U=-1324303.3 kcal/mol, initiating dual-path exploration +[2026-08-22 19:51:45,939] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=186K, U=1.110e8) +[2026-08-22 19:51:46,400] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:S>M;3:G>M;11:R>M +[2026-08-22 19:51:56,359] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.011e8) +[2026-08-22 19:51:56,760] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>Q +[2026-08-22 19:52:45,380] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:52:45,733] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:K>R +[2026-08-22 19:53:01,301] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=224K, U=1.017e8) +[2026-08-22 19:53:01,681] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:P>T +[2026-08-22 19:53:08,045] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=215K, U=1.115e8) +[2026-08-22 19:53:08,421] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:R>C;47:E>C +[2026-08-22 19:53:37,418] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=197K, U=1.038e8) +[2026-08-22 19:53:37,786] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:A>R +[2026-08-22 19:54:15,420] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=206K, U=1.023e8) +[2026-08-22 19:54:15,436] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:Q>R +[2026-08-22 19:54:15,789] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:C>Q +[2026-08-22 19:54:29,826] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep019_0_20.npz +[2026-08-22 19:54:30,206] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>Q +[2026-08-22 19:54:34,479] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=191K, U=1.207e8) +[2026-08-22 19:54:34,868] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:E>C +[2026-08-22 19:54:36,985] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.254 +[2026-08-22 19:55:03,943] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=242K, U=1.049e8) +[2026-08-22 19:55:03,949] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['73:P>T'] +[2026-08-22 19:55:04,323] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:P>T +[2026-08-22 19:55:58,481] [INFO] [train_post.py:710] Survivor mutant: VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo186_s20_ep001_0_20.npz +[2026-08-22 19:55:58,874] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:V>P;51:K>S;52:D>P +[2026-08-22 19:56:09,856] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=249K, U=1.109e8) +[2026-08-22 19:56:13,361] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:56:13,668] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=214K, U=1.088e8) +[2026-08-22 19:56:14,072] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:R>H +[2026-08-22 19:56:16,007] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:56:41,438] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.249250531196594, 260.0, 0.0) +[2026-08-22 19:57:00,222] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=231K, U=1.038e8) +[2026-08-22 19:57:00,604] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:V>T +[2026-08-22 19:57:01,591] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 270.76548194885254, 0.0) +[2026-08-22 19:57:07,500] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQGQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 19:57:07,886] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:G>Q +[2026-08-22 19:57:31,828] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:57:32,184] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:Y>E +[2026-08-22 19:57:34,259] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:57:40,429] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 19:57:56,877] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=212K, U=1.021e8) +[2026-08-22 19:57:57,251] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:R>G;13:A>M;14:R>G +[2026-08-22 19:58:01,872] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:58:02,372] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>R +[2026-08-22 19:58:12,188] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:58:12,560] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:A>S +[2026-08-22 19:58:13,226] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=223K, U=1.026e8) +[2026-08-22 19:58:13,592] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:R>C +[2026-08-22 19:58:57,897] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 19:58:57,908] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 32:Q>R +[2026-08-22 19:58:58,257] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:A>G +[2026-08-22 19:59:11,496] [INFO] [train_post.py:710] Survivor mutant: GEAEVRVGTPPEKSKRSTDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo161_s20_ep002_0_20.npz +[2026-08-22 19:59:11,812] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:59:11,820] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GEAEVRVGTPPEKSKRSTDG... (n_res=80) +[2026-08-22 19:59:12,000] [INFO] [pseudo_labels.py:75] 伪标签回流: 173 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1384 条） +[2026-08-22 19:59:37,894] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.038e8) +[2026-08-22 19:59:38,320] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:G>N;56:G>N +[2026-08-22 19:59:42,463] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARTQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep019_1_20.npz +[2026-08-22 19:59:42,839] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 19:59:42,881] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 19:59:43,095] [INFO] [pseudo_labels.py:75] 伪标签回流: 174 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1392 条） +[2026-08-22 19:59:47,167] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=202K, U=1.152e8) +[2026-08-22 19:59:47,184] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['45:R>C'] +[2026-08-22 19:59:47,206] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:R>C +[2026-08-22 19:59:47,566] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:V>S;15:A>S;16:P>S +[2026-08-22 19:59:51,068] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=181K, U=1.079e8) +[2026-08-22 19:59:51,082] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['61:A>R'] +[2026-08-22 19:59:51,530] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:D>C +[2026-08-22 20:00:02,161] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=244K, U=1.043e8) +[2026-08-22 20:00:02,528] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:Y>E +[2026-08-22 20:00:18,533] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=238K, U=1.057e8) +[2026-08-22 20:00:18,534] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 20:00:18,899] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:S>P +[2026-08-22 20:01:03,132] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=236K, U=1.304e8) +[2026-08-22 20:01:03,132] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['22:A>G'] +[2026-08-22 20:01:03,168] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 71:E>C +[2026-08-22 20:01:03,672] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 20:01:13,691] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_03/denovo191_s20.cif +[2026-08-22 20:01:13,698] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: KPAEPVVDTDSESVPASTDVARAVDEGDRP... n_res=80 +[2026-08-22 20:01:13,712] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 20:01:13,712] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 20:01:27,833] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=206K, U=1.114e8) +[2026-08-22 20:01:27,840] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['56:G>N'] +[2026-08-22 20:01:28,216] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:V>P;51:K>P;52:D>P +[2026-08-22 20:01:30,527] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.136e8) +[2026-08-22 20:01:30,557] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['79:D>C'] +[2026-08-22 20:01:30,594] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:R>S +[2026-08-22 20:01:30,594] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:R>S +[2026-08-22 20:01:30,975] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:S>T +[2026-08-22 20:01:37,464] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 309.1005320549011, 0.0) +[2026-08-22 20:01:42,134] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=226K, U=1.035e8) +[2026-08-22 20:01:42,457] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:01:42,474] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PDRRKTSSPAKDTVAPERDV... (n_res=80) +[2026-08-22 20:01:42,784] [INFO] [pseudo_labels.py:75] 伪标签回流: 174 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1392 条） +[2026-08-22 20:01:48,240] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=215K, U=1.128e8) +[2026-08-22 20:01:48,251] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['3:Y>E'] +[2026-08-22 20:01:48,269] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:01:48,270] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:T>E +[2026-08-22 20:01:48,622] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:D>Y +[2026-08-22 20:02:24,740] [INFO] [train_post.py:710] Survivor mutant: PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA (steps=20, Q=0.57, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo164_s20_ep017_0_20.npz +[2026-08-22 20:02:25,104] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:S>P +[2026-08-22 20:02:50,125] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:02:50,526] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:R>S;66:A>Q +[2026-08-22 20:02:59,826] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=175K, U=1.133e8) +[2026-08-22 20:03:00,282] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:S>A +[2026-08-22 20:03:01,916] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 295.31004547327757, 0.0) +[2026-08-22 20:03:24,165] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.057e8) +[2026-08-22 20:03:24,175] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['50:V>P', '52:D>P'] +[2026-08-22 20:03:24,581] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:S>M;10:K>M;11:R>G +[2026-08-22 20:03:55,329] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.043e8) +[2026-08-22 20:03:55,341] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['37:D>Y'] +[2026-08-22 20:03:55,383] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:T>E +[2026-08-22 20:03:55,383] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:03:56,390] [INFO] [train_post.py:841] Quick-check passed: U=-1344783.7 kcal/mol, initiating dual-path exploration +[2026-08-22 20:04:02,977] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=193K, U=1.008e8) +[2026-08-22 20:04:03,341] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:G>P +[2026-08-22 20:04:03,711] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 330.0, 0.0) +[2026-08-22 20:04:03,960] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:04:11,698] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:04:12,047] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:T>Q +[2026-08-22 20:04:22,224] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=199K, U=1.223e8) +[2026-08-22 20:04:22,637] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:A>Q +[2026-08-22 20:05:14,831] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=220K, U=1.027e8) +[2026-08-22 20:05:15,221] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:S>W +[2026-08-22 20:05:15,696] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=201K, U=1.043e8) +[2026-08-22 20:05:15,709] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['2:S>M'] +[2026-08-22 20:05:16,059] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:05:16,074] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VSGKSGGKDKRRARAAGKVS... (n_res=80) +[2026-08-22 20:05:16,234] [INFO] [pseudo_labels.py:75] 伪标签回流: 175 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1400 条） +[2026-08-22 20:05:23,701] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:05:23,708] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:05:23,709] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:05:23,709] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:05:23,709] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:05:23,709] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:05:23,709] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:05:23,709] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:T>E +[2026-08-22 20:05:25,733] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:05:26,120] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:G>Q +[2026-08-22 20:05:31,110] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 327.941632270813, 0.0) +[2026-08-22 20:05:54,353] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=209K, U=1.027e8) +[2026-08-22 20:05:54,359] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:P>T +[2026-08-22 20:05:54,359] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:D>T;80:S>T +[2026-08-22 20:05:54,360] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:D>T;20:G>T;80:S>T +[2026-08-22 20:05:54,360] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:V>T;58:A>T;80:S>T +[2026-08-22 20:05:54,360] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:S>T +[2026-08-22 20:06:11,573] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=240K, U=1.018e8) +[2026-08-22 20:06:11,573] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['6:G>P'] +[2026-08-22 20:06:11,960] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:P>W +[2026-08-22 20:06:39,491] [INFO] [train_post.py:710] Survivor mutant: KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSQRPPDKRPADGTVEDSPRVTKET (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo144_s20_ep000_0_20.npz +[2026-08-22 20:06:39,875] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>Q +[2026-08-22 20:06:50,411] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:06:50,415] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:06:50,415] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:06:50,415] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:06:50,415] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:T>E +[2026-08-22 20:06:50,415] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:06:50,415] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 63:T>E +[2026-08-22 20:06:50,415] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:06:53,960] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.290 +[2026-08-22 20:07:09,553] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 297.37155494466424, 0.0) +[2026-08-22 20:07:19,016] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=178K, U=1.047e8) +[2026-08-22 20:07:19,420] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:G>S +[2026-08-22 20:08:00,132] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=214K, U=1.074e8) +[2026-08-22 20:08:00,473] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:08:00,496] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PVAGPGEARGTDETPVERSA... (n_res=80) +[2026-08-22 20:08:00,741] [INFO] [pseudo_labels.py:75] 伪标签回流: 176 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1408 条） +[2026-08-22 20:08:20,170] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:08:20,171] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:P>T;80:S>T +[2026-08-22 20:08:20,171] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:P>T +[2026-08-22 20:08:20,171] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:D>T;73:P>T +[2026-08-22 20:08:20,525] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:A>R +[2026-08-22 20:08:34,451] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQQQEPDTGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep020_0_20.npz +[2026-08-22 20:08:34,831] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:Q>G +[2026-08-22 20:08:59,571] [INFO] [train_post.py:710] Survivor mutant: KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSARPPDKRPQDGTVEDSPRVTKET (steps=20, Q=0.68, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo144_s20_ep000_1_20.npz +[2026-08-22 20:08:59,985] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:R>S +[2026-08-22 20:09:12,021] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=187K, U=1.072e8) +[2026-08-22 20:09:24,806] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 267.7927808314562, 0.0) +[2026-08-22 20:09:52,787] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:10:17,679] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=233K, U=1.060e8) +[2026-08-22 20:10:18,046] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:P>T +[2026-08-22 20:10:34,852] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.511570394039154, 260.0, 0.0) +[2026-08-22 20:10:39,101] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:10:39,483] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:E>C +[2026-08-22 20:11:03,303] [ERROR] [train_post.py:1031] [ep 0] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:11:03,355] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=KPAEPVVDTDSESVPASTDV | 424s +[2026-08-22 20:11:04,155] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 20:11:10,712] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=255K, U=1.000e8) +[2026-08-22 20:11:11,097] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G;41:Q>G;47:T>G +[2026-08-22 20:11:17,730] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:11:19,130] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:11:19,131] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:11:19,131] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:11:19,131] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:11:19,131] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:11:19,131] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:11:19,131] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:T>E +[2026-08-22 20:11:19,131] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:Y>E +[2026-08-22 20:11:19,631] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 20:11:27,764] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_00/denovo142_s20.cif +[2026-08-22 20:11:27,771] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: TDDKAEKGTTEDRDDKRGEEARSSGDPPKR... n_res=80 +[2026-08-22 20:11:27,785] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 20:11:27,785] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 20:11:50,341] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:11:50,727] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:D>C +[2026-08-22 20:11:51,624] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=309K, U=1.065e8) +[2026-08-22 20:11:52,005] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>Y +[2026-08-22 20:12:03,212] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=188K, U=1.059e8) +[2026-08-22 20:12:03,588] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:R>C +[2026-08-22 20:12:23,074] [INFO] [train_post.py:710] Survivor mutant: GEAEVRVGTPPEKSKRSTDGDDTEETKRTATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo161_s20_ep004_0_20.npz +[2026-08-22 20:12:23,401] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:12:23,411] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GEAEVRVGTPPEKSKRSTDG... (n_res=80) +[2026-08-22 20:12:23,608] [INFO] [pseudo_labels.py:75] 伪标签回流: 179 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1432 条） +[2026-08-22 20:13:08,115] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 261.7694596648216, 0.0) +[2026-08-22 20:13:28,519] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=179K, U=1.021e8) +[2026-08-22 20:13:28,881] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:E>H +[2026-08-22 20:13:42,211] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGGGQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep020_1_20.npz +[2026-08-22 20:13:42,594] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G;47:T>G +[2026-08-22 20:13:51,646] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=214K, U=1.157e8) +[2026-08-22 20:13:51,657] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:R>S +[2026-08-22 20:13:51,658] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:R>S +[2026-08-22 20:13:52,060] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:T>C;41:D>C +[2026-08-22 20:14:17,908] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:14:18,280] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:R>M +[2026-08-22 20:14:18,618] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.08464097976685, 0.0) +[2026-08-22 20:14:20,688] [INFO] [train_post.py:841] Quick-check passed: U=-1365201.8 kcal/mol, initiating dual-path exploration +[2026-08-22 20:14:23,191] [INFO] [train_post.py:710] Survivor mutant: KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSARPPDKRPYDGTVEDSPRVTKET (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo144_s20_ep000_2_20.npz +[2026-08-22 20:14:23,593] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:P>S +[2026-08-22 20:15:02,506] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=186K, U=1.012e8) +[2026-08-22 20:15:02,928] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:G>P +[2026-08-22 20:15:15,170] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:15:29,440] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:15:29,810] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:P>S +[2026-08-22 20:15:43,934] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=195K, U=1.015e8) +[2026-08-22 20:15:43,946] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:R>S +[2026-08-22 20:15:43,946] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:R>S +[2026-08-22 20:15:44,336] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:D>C +[2026-08-22 20:15:48,396] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 20:15:54,872] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=189K, U=1.042e8) +[2026-08-22 20:15:55,269] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:S>N +[2026-08-22 20:15:57,248] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_05/denovo134_s20.cif +[2026-08-22 20:15:57,286] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: ATDTARPGTDEREKTTSEEVRVEGDSEADT... n_res=80 +[2026-08-22 20:15:57,301] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 20:15:57,302] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 20:16:05,758] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.567591905593872, 305.7110566049814, 0.0) +[2026-08-22 20:16:17,612] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQGQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep020_2_20.npz +[2026-08-22 20:16:17,974] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:16:18,019] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 20:16:18,293] [INFO] [pseudo_labels.py:75] 伪标签回流: 182 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1456 条） +[2026-08-22 20:16:18,304] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.1856 +[2026-08-22 20:16:18,305] [INFO] [train_post.py:1185] [ep 20] alpha=0.987 buffer=440 | wt=TAKTRVVKKGKSKRVTKKGV | 24626s +[2026-08-22 20:16:18,861] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 20:16:23,583] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=240K, U=1.003e8) +[2026-08-22 20:16:23,990] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:D>T +[2026-08-22 20:16:34,731] [ERROR] [train_post.py:1031] [ep 3] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:16:53,028] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=204K, U=1.045e8) +[2026-08-22 20:16:53,419] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:E>C +[2026-08-22 20:17:17,565] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.167 +[2026-08-22 20:17:25,876] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:17:26,250] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:R>T +[2026-08-22 20:17:29,088] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=194K, U=1.383e8) +[2026-08-22 20:17:29,120] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['79:D>C'] +[2026-08-22 20:17:33,305] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=222K, U=1.042e8) +[2026-08-22 20:17:33,681] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:P>F +[2026-08-22 20:17:56,974] [ERROR] [train_post.py:1031] [ep 4] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:18:03,548] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=203K, U=1.079e8) +[2026-08-22 20:18:03,991] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:P>Q +[2026-08-22 20:18:04,387] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 127/400 (T=171K, U=1.109e8) +[2026-08-22 20:18:04,419] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['46:E>C'] +[2026-08-22 20:18:04,831] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:S>L +[2026-08-22 20:18:33,327] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 340/400 (T=262K, U=1.084e8) +[2026-08-22 20:18:33,327] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['55:S>N'] +[2026-08-22 20:18:33,328] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:S>M;3:G>M;11:R>P +[2026-08-22 20:18:33,328] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:K>S;52:D>P +[2026-08-22 20:18:33,683] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:R>M;12:R>M;36:K>M +[2026-08-22 20:18:42,579] [INFO] [train_post.py:841] Quick-check passed: U=-1347597.4 kcal/mol, initiating dual-path exploration +[2026-08-22 20:18:48,963] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 20:19:16,295] [ERROR] [train_post.py:1031] [ep 5] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:19:24,534] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=236K, U=1.151e8) +[2026-08-22 20:19:24,539] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:S>T +[2026-08-22 20:19:24,539] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:A>T;80:S>T +[2026-08-22 20:19:24,904] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:R>T +[2026-08-22 20:19:32,074] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=222K, U=1.043e8) +[2026-08-22 20:19:32,459] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:P>F +[2026-08-22 20:19:48,984] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=216K, U=1.035e8) +[2026-08-22 20:19:49,347] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:19:49,361] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: KATDDTSDSEVVTGASARAG... (n_res=80) +[2026-08-22 20:19:49,512] [INFO] [pseudo_labels.py:75] 伪标签回流: 182 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1456 条） +[2026-08-22 20:19:49,515] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=KATDDTSDSEVVTGASARAG | 1681s +[2026-08-22 20:19:50,328] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 20:19:56,389] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=206K, U=1.033e8) +[2026-08-22 20:20:03,841] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=181K, U=1.008e8) +[2026-08-22 20:20:03,842] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['11:R>M', '12:R>M'] +[2026-08-22 20:20:03,978] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:20:03,989] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:D>C +[2026-08-22 20:20:03,989] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:R>S +[2026-08-22 20:20:03,989] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:R>S +[2026-08-22 20:20:04,195] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:R>M +[2026-08-22 20:20:04,389] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:A>P +[2026-08-22 20:20:35,351] [ERROR] [train_post.py:1031] [ep 6] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:20:37,925] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:21:28,252] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=247K, U=1.058e8) +[2026-08-22 20:21:28,256] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['28:R>T'] +[2026-08-22 20:21:28,693] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:P>E;70:T>R;71:T>E +[2026-08-22 20:21:32,469] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=218K, U=1.120e8) +[2026-08-22 20:21:32,470] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['63:P>F'] +[2026-08-22 20:21:32,470] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P +[2026-08-22 20:21:39,543] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 20:21:40,492] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.263 +[2026-08-22 20:21:53,861] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=202K, U=1.022e8) +[2026-08-22 20:21:54,237] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:D>M;58:P>M +[2026-08-22 20:21:54,579] [ERROR] [train_post.py:1031] [ep 7] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:21:56,225] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=187K, U=1.005e8) +[2026-08-22 20:21:56,683] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:S>A +[2026-08-22 20:22:00,079] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:22:00,455] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G;47:T>G +[2026-08-22 20:22:52,248] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:22:52,254] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P +[2026-08-22 20:22:52,616] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:E>K;77:E>K +[2026-08-22 20:23:13,461] [ERROR] [train_post.py:1031] [ep 8] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:23:14,440] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=219K, U=1.038e8) +[2026-08-22 20:23:31,803] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=188K, U=1.044e8) +[2026-08-22 20:23:32,184] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>R;2:S>R +[2026-08-22 20:23:45,013] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 260.0, 0.0) +[2026-08-22 20:23:50,561] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.012e8) +[2026-08-22 20:23:50,975] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:V>N +[2026-08-22 20:24:36,369] [ERROR] [train_post.py:1031] [ep 9] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:24:43,118] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=198K, U=1.023e8) +[2026-08-22 20:24:43,123] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:G>P;25:K>S +[2026-08-22 20:24:43,490] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:R>P +[2026-08-22 20:24:56,884] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:24:57,262] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>C +[2026-08-22 20:25:17,559] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep021_0_20.npz +[2026-08-22 20:25:17,942] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G;41:Q>G;47:T>G +[2026-08-22 20:25:19,785] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=203K, U=1.224e8) +[2026-08-22 20:25:25,685] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.358396738767624, 292.0919204354286, 0.0) +[2026-08-22 20:25:54,576] [ERROR] [train_post.py:1031] [ep 10] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:25:54,644] [INFO] [train_post.py:1185] [ep 10] alpha=0.994 buffer=220 | wt=KPAEPVVDTDSESVPASTDV | 1315s +[2026-08-22 20:25:55,122] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 20:25:56,223] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=205K, U=1.208e8) +[2026-08-22 20:25:56,239] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:D>C +[2026-08-22 20:26:02,315] [ERROR] [train_post.py:1031] [ep 11] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:26:25,402] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=187K, U=1.095e8) +[2026-08-22 20:26:31,480] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 267.6468753814697, 0.0) +[2026-08-22 20:26:39,846] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:26:40,208] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:D>G +[2026-08-22 20:26:57,700] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=212K, U=1.038e8) +[2026-08-22 20:26:58,103] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:S>Q;69:D>S;70:G>Y +[2026-08-22 20:27:18,127] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.146791696548462, 260.0, 0.0) +[2026-08-22 20:27:41,588] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:27:41,597] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>P;6:G>P +[2026-08-22 20:27:41,950] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2768 +[2026-08-22 20:27:41,951] [INFO] [train_post.py:1185] [ep 20] alpha=0.986 buffer=540 | wt=PVAGPGEARGTDETPVERSA | 10346s +[2026-08-22 20:27:41,963] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.3469191789627075, 321.94817581772804, 0.0) +[2026-08-22 20:27:42,433] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 20:27:45,409] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGGQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep021_1_20.npz +[2026-08-22 20:27:45,817] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:G>W;73:A>W +[2026-08-22 20:28:19,692] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.5619313716888428, 292.96434089541435, 0.0) +[2026-08-22 20:28:43,547] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:28:43,552] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:D>C +[2026-08-22 20:28:43,942] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>G +[2026-08-22 20:28:56,274] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:28:56,669] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>Q +[2026-08-22 20:28:57,474] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.022e8) +[2026-08-22 20:28:57,850] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:E>H +[2026-08-22 20:29:23,472] [INFO] [train_post.py:710] Survivor mutant: TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo142_s20_ep000_0_20.npz +[2026-08-22 20:29:23,841] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:D>K +[2026-08-22 20:29:29,817] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:29:30,172] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:T>I +[2026-08-22 20:29:45,920] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=224K, U=1.148e8) +[2026-08-22 20:29:46,278] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:29:46,320] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 20:29:46,528] [INFO] [pseudo_labels.py:75] 伪标签回流: 185 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1480 条） +[2026-08-22 20:29:55,470] [ERROR] [train_post.py:1031] [ep 12] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:30:04,105] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 295.9225237444043, 0.0) +[2026-08-22 20:30:16,404] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 262.9421148300171, 0.0) +[2026-08-22 20:30:32,693] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 261.0311505794525, 0.0) +[2026-08-22 20:30:42,095] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=222K, U=1.145e8) +[2026-08-22 20:30:42,482] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>Q +[2026-08-22 20:30:47,319] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 143/400 (T=177K, U=1.025e8) +[2026-08-22 20:30:47,697] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:R>C +[2026-08-22 20:31:04,207] [INFO] [train_post.py:710] Survivor mutant: PAVAEPGPAARVKGKKAGRDVAAETKVTKDSAGTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo45_s20_ep005_0_20.npz +[2026-08-22 20:31:04,213] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:R>S +[2026-08-22 20:31:04,213] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:K>P;79:D>C;80:S>C +[2026-08-22 20:31:04,588] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:G>S +[2026-08-22 20:31:16,640] [ERROR] [train_post.py:1031] [ep 13] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:31:22,369] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:31:22,783] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>T;76:E>G +[2026-08-22 20:31:23,958] [ERROR] [train_post.py:1031] [ep 14] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-22 20:31:25,609] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:31:25,610] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:E>P +[2026-08-22 20:31:25,969] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:K>P +[2026-08-22 20:31:28,858] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=224K, U=1.026e8) +[2026-08-22 20:31:29,226] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:A>T +[2026-08-22 20:31:29,795] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=234K, U=1.137e8) +[2026-08-22 20:31:30,161] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:R>I +[2026-08-22 20:31:40,647] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_03/denovo20_s20.cif +[2026-08-22 20:31:40,653] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GKDSVTDSKRKSGAVPKAARSPDKPPRVPS... n_res=80 +[2026-08-22 20:31:40,668] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 20:31:40,668] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 20:31:49,371] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:31:49,734] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 13:A>M +[2026-08-22 20:32:39,662] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=243K, U=1.065e8) +[2026-08-22 20:32:39,672] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['66:A>Q'] +[2026-08-22 20:32:40,085] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:P>Q +[2026-08-22 20:33:05,934] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 266/400 (T=242K, U=1.009e8) +[2026-08-22 20:33:05,937] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['45:R>C'] +[2026-08-22 20:33:06,309] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:V>P +[2026-08-22 20:33:19,402] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=206K, U=1.008e8) +[2026-08-22 20:33:19,801] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:P>F +[2026-08-22 20:33:27,702] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=237K, U=1.013e8) +[2026-08-22 20:33:28,112] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:T>A +[2026-08-22 20:33:30,379] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 252/400 (T=235K, U=1.037e8) +[2026-08-22 20:33:30,379] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 33:R>S +[2026-08-22 20:33:30,380] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:K>S +[2026-08-22 20:33:30,719] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:33:30,729] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PAVAEPGPAARVKGKKAGRD... (n_res=80) +[2026-08-22 20:33:30,890] [INFO] [pseudo_labels.py:75] 伪标签回流: 186 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1488 条） +[2026-08-22 20:33:36,759] [INFO] [train_post.py:710] Survivor mutant: GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo161_s20_ep006_0_20.npz +[2026-08-22 20:33:36,762] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 80:S>T +[2026-08-22 20:33:36,762] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:A>T;73:P>T +[2026-08-22 20:33:37,120] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>T;66:R>T +[2026-08-22 20:33:54,494] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 276/400 (T=277K, U=1.078e8) +[2026-08-22 20:33:54,858] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:T>F +[2026-08-22 20:34:05,791] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=231K, U=1.043e8) +[2026-08-22 20:34:05,795] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['13:A>M'] +[2026-08-22 20:34:05,800] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:S>P;55:S>N +[2026-08-22 20:34:06,153] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:G>M +[2026-08-22 20:34:11,202] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:34:23,987] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=220K, U=1.153e8) +[2026-08-22 20:34:24,394] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:S>Y +[2026-08-22 20:34:31,997] [INFO] [train_post.py:841] Quick-check passed: U=-1369049.9 kcal/mol, initiating dual-path exploration +[2026-08-22 20:34:49,553] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=189K, U=1.163e8) +[2026-08-22 20:34:49,951] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:D>Y +[2026-08-22 20:35:29,082] [INFO] [train_post.py:710] Survivor mutant: PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTFPEPAETRPKETAPTTKDPVEGKEDTEEKTA (steps=20, Q=0.57, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo164_s20_ep021_0_20.npz +[2026-08-22 20:35:29,459] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:S>F +[2026-08-22 20:35:42,132] [INFO] [train_post.py:710] Survivor mutant: ATDTARPGTDEREKTTSEEVRVEGDSEADAPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG (steps=20, Q=0.60, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo134_s20_ep000_0_20.npz +[2026-08-22 20:35:42,516] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:G>T +[2026-08-22 20:35:45,120] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=189K, U=1.001e8) +[2026-08-22 20:35:45,127] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['3:G>M'] +[2026-08-22 20:35:45,127] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:S>P;51:K>P;52:D>P +[2026-08-22 20:35:45,487] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>N;5:S>N;11:R>N +[2026-08-22 20:35:51,237] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=222K, U=1.029e8) +[2026-08-22 20:35:51,421] [INFO] [train_post.py:710] Survivor mutant: GEAEVRVGTPPEKSKRSTDGDDTEETKRTATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATTTTTTTTTPTADSKAS (steps=20, Q=0.72, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo161_s20_ep006_1_20.npz +[2026-08-22 20:35:51,601] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>N;67:G>M +[2026-08-22 20:35:51,735] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:35:51,755] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GEAEVRVGTPPEKSKRSTDG... (n_res=80) +[2026-08-22 20:35:52,129] [INFO] [pseudo_labels.py:75] 伪标签回流: 190 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1520 条） +[2026-08-22 20:35:57,846] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=203K, U=1.096e8) +[2026-08-22 20:35:58,270] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>I +[2026-08-22 20:36:17,618] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:36:17,992] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>Q +[2026-08-22 20:36:31,531] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=182K, U=1.030e8) +[2026-08-22 20:37:11,279] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=198K, U=1.042e8) +[2026-08-22 20:37:11,723] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>T +[2026-08-22 20:37:22,730] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=186K, U=1.135e8) +[2026-08-22 20:37:22,736] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['5:S>N'] +[2026-08-22 20:37:22,741] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:S>N;56:G>N +[2026-08-22 20:37:22,741] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>N +[2026-08-22 20:37:23,095] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:S>P +[2026-08-22 20:37:31,193] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=200K, U=1.035e8) +[2026-08-22 20:37:31,250] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.227 +[2026-08-22 20:37:31,555] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:D>F +[2026-08-22 20:37:36,342] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=226K, U=1.152e8) +[2026-08-22 20:37:36,669] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:37:36,698] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PVAGPGEARGTDETPVERSA... (n_res=80) +[2026-08-22 20:37:36,853] [INFO] [pseudo_labels.py:75] 伪标签回流: 190 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1520 条） +[2026-08-22 20:37:54,658] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.001e8) +[2026-08-22 20:37:55,057] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>Q +[2026-08-22 20:38:49,619] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep022_0_20.npz +[2026-08-22 20:38:49,996] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>Q +[2026-08-22 20:39:14,035] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=204K, U=1.074e8) +[2026-08-22 20:39:14,888] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 269.71911668777466, 0.0) +[2026-08-22 20:39:23,260] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=209K, U=1.065e8) +[2026-08-22 20:39:23,629] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:T>Y;8:G>F +[2026-08-22 20:39:29,659] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=205K, U=1.105e8) +[2026-08-22 20:39:29,683] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q;67:D>Q +[2026-08-22 20:39:36,989] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.3932719230651855, 310.08197873830795, 0.0) +[2026-08-22 20:39:38,217] [INFO] [train_post.py:710] Survivor mutant: ATDTARPGTDEREKTTSEEVRVEGDSEADTPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRTGVGTVGRAREDAPEDSTG (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo134_s20_ep000_1_20.npz +[2026-08-22 20:39:38,624] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:A>T +[2026-08-22 20:40:27,501] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:40:27,875] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:D>Y;70:G>Y +[2026-08-22 20:40:47,554] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:40:47,929] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:R>T;70:T>R +[2026-08-22 20:40:51,397] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=234K, U=1.295e8) +[2026-08-22 20:40:51,785] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>Q +[2026-08-22 20:41:06,859] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=200K, U=1.020e8) +[2026-08-22 20:41:07,215] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>F +[2026-08-22 20:41:32,634] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 270.1915332078934, 0.0) +[2026-08-22 20:41:33,366] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.694952368736267, 292.87362176179886, 0.0) +[2026-08-22 20:41:55,621] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=263K, U=1.141e8) +[2026-08-22 20:41:56,039] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:D>T +[2026-08-22 20:41:56,272] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.820558965206146, 260.0, 0.0) +[2026-08-22 20:42:26,334] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=213K, U=1.004e8) +[2026-08-22 20:42:26,699] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:K>Y;78:P>Y +[2026-08-22 20:42:47,921] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:42:48,291] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:S>I;5:V>I +[2026-08-22 20:42:48,406] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:42:48,824] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:G>S +[2026-08-22 20:43:09,460] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:43:09,816] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:R>M;13:A>M;38:R>M +[2026-08-22 20:43:17,278] [INFO] [train_post.py:710] Survivor mutant: GEAEVRVGTPPEKSKRSTDGDDTEETKRTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTRTTPTADSKAS (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo161_s20_ep007_0_20.npz +[2026-08-22 20:43:17,642] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:R>T +[2026-08-22 20:43:20,295] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQQQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK +[2026-08-22 20:43:20,673] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>Q +[2026-08-22 20:43:25,722] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.840853124856949, 330.0, 0.0) +[2026-08-22 20:43:37,983] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=231K, U=1.094e8) +[2026-08-22 20:43:38,296] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:43:38,303] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TDDKAEKGTTEDRDDKRGEE... (n_res=80) +[2026-08-22 20:43:38,480] [INFO] [pseudo_labels.py:75] 伪标签回流: 193 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1544 条） +[2026-08-22 20:43:38,483] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=TDDKAEKGTTEDRDDKRGEE | 1754s +[2026-08-22 20:43:38,737] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=209K, U=1.174e8) +[2026-08-22 20:43:39,163] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:43:39,175] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: ATDTARPGTDEREKTTSEEV... (n_res=80) +[2026-08-22 20:43:39,200] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 20:43:39,523] [INFO] [pseudo_labels.py:75] 伪标签回流: 193 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1544 条） +[2026-08-22 20:43:39,535] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=ATDTARPGTDEREKTTSEEV | 1493s +[2026-08-22 20:43:40,313] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 20:43:52,220] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 20:44:01,893] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=186K, U=1.039e8) +[2026-08-22 20:44:02,279] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:A>I +[2026-08-22 20:44:16,210] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=195K, U=1.008e8) +[2026-08-22 20:44:16,605] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:S>I +[2026-08-22 20:44:46,878] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=206K, U=1.180e8) +[2026-08-22 20:44:47,279] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>R +[2026-08-22 20:44:48,071] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:44:48,444] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>Q +[2026-08-22 20:45:02,973] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:45:03,341] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:E>C +[2026-08-22 20:45:12,610] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 117/400 (T=166K, U=1.001e8) +[2026-08-22 20:45:20,196] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=241K, U=1.072e8) +[2026-08-22 20:45:20,568] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:T>S +[2026-08-22 20:45:25,765] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 253/400 (T=235K, U=1.120e8) +[2026-08-22 20:45:25,769] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['12:R>M', '13:A>M'] +[2026-08-22 20:45:25,775] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:S>N;56:G>N +[2026-08-22 20:45:26,128] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:S>M;3:G>M;11:R>M +[2026-08-22 20:45:35,351] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.041e8) +[2026-08-22 20:45:35,356] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['40:G>Q'] +[2026-08-22 20:45:35,367] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:G>Q +[2026-08-22 20:45:35,367] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:G>Q +[2026-08-22 20:45:35,748] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:D>G +[2026-08-22 20:45:58,344] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=213K, U=1.083e8) +[2026-08-22 20:45:58,485] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['4:S>I'] +[2026-08-22 20:45:58,859] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>M;2:K>M +[2026-08-22 20:46:29,038] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=185K, U=1.146e8) +[2026-08-22 20:46:29,041] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:G>P +[2026-08-22 20:46:29,042] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:G>P +[2026-08-22 20:46:29,042] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P +[2026-08-22 20:46:31,453] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=189K, U=1.115e8) +[2026-08-22 20:46:31,890] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:D>T +[2026-08-22 20:46:34,691] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.012e8) +[2026-08-22 20:46:34,695] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['66:A>Q'] +[2026-08-22 20:46:34,706] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 20:46:35,164] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:P>Q +[2026-08-22 20:46:36,713] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 20:47:13,925] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.027e8) +[2026-08-22 20:47:14,280] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:47:14,326] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 20:47:15,284] [INFO] [pseudo_labels.py:75] 伪标签回流: 193 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1544 条） +[2026-08-22 20:47:20,002] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=211K, U=1.000e8) +[2026-08-22 20:47:20,015] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['2:S>M'] +[2026-08-22 20:47:20,394] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:D>P +[2026-08-22 20:47:46,589] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:47:46,959] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:P>F;62:A>F +[2026-08-22 20:48:02,063] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 20:48:03,646] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 318/400 (T=310K, U=1.025e8) +[2026-08-22 20:48:04,031] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:R>T +[2026-08-22 20:48:17,824] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=205K, U=1.137e8) +[2026-08-22 20:48:18,236] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:G>S +[2026-08-22 20:48:23,776] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=268K, U=1.010e8) +[2026-08-22 20:48:24,150] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:K>I;3:D>I +[2026-08-22 20:48:34,286] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=255K, U=1.198e8) +[2026-08-22 20:48:34,290] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['65:P>Q'] +[2026-08-22 20:48:34,298] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:P>Q;65:P>Q;66:A>Q +[2026-08-22 20:48:34,684] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:K>Q;47:A>Q +[2026-08-22 20:48:54,492] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=197K, U=1.099e8) +[2026-08-22 20:48:54,496] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['52:D>P'] +[2026-08-22 20:48:54,858] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:E>P +[2026-08-22 20:49:22,668] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:49:23,029] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>P;40:T>H +[2026-08-22 20:49:39,935] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.110e8) +[2026-08-22 20:49:39,964] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P +[2026-08-22 20:49:46,377] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 20:50:23,421] [INFO] [train_post.py:710] Survivor mutant: GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRTTTTTTPTADSKAS (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo161_s20_ep007_1_20.npz +[2026-08-22 20:50:23,776] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:E>Q +[2026-08-22 20:50:31,900] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.236e8) +[2026-08-22 20:50:31,910] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 20:50:32,311] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:P>S;61:P>S +[2026-08-22 20:50:39,232] [INFO] [train_post.py:710] Survivor mutant: PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo45_s20_ep006_0_20.npz +[2026-08-22 20:50:39,613] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:V>S +[2026-08-22 20:50:43,833] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 255/400 (T=264K, U=1.014e8) +[2026-08-22 20:50:43,843] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:D>I;4:S>I;64:T>I +[2026-08-22 20:50:43,844] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:S>I +[2026-08-22 20:50:44,203] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>P;67:A>P +[2026-08-22 20:50:55,307] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:50:55,307] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:G>P;25:K>P +[2026-08-22 20:50:55,669] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:V>P;17:E>P +[2026-08-22 20:50:58,262] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.088e8) +[2026-08-22 20:50:58,634] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>R;2:S>R;52:D>R +[2026-08-22 20:51:08,472] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.091e8) +[2026-08-22 20:51:08,834] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:R>H;27:G>H;67:A>H +[2026-08-22 20:51:32,418] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 20:51:40,492] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.479113042354584, 291.39697583019733, 0.0) +[2026-08-22 20:51:44,171] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 292.1661950647831, 0.0) +[2026-08-22 20:52:04,394] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=227K, U=1.125e8) +[2026-08-22 20:52:04,781] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:E>Q +[2026-08-22 20:52:31,630] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=190K, U=1.037e8) +[2026-08-22 20:52:32,018] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:K>T +[2026-08-22 20:52:34,716] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=209K, U=1.111e8) +[2026-08-22 20:52:35,129] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:D>C +[2026-08-22 20:52:42,614] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=180K, U=1.077e8) +[2026-08-22 20:52:42,629] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 45:R>C;46:E>C +[2026-08-22 20:52:55,310] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:52:55,696] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G +[2026-08-22 20:52:57,374] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:52:57,747] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:G>I +[2026-08-22 20:52:58,652] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:52:59,080] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>T +[2026-08-22 20:53:01,049] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 287/400 (T=321K, U=1.123e8) +[2026-08-22 20:53:04,251] [INFO] [train_post.py:710] Survivor mutant: GKDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGGPTTPPPDASPGASSRTGGD (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep000_0_20.npz +[2026-08-22 20:53:04,614] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:K>F +[2026-08-22 20:53:08,607] [INFO] [train_post.py:710] Survivor mutant: RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKRADSGKPVPEPKEPDEARSAGEPSSEGEA (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo186_s20_ep006_0_20.npz +[2026-08-22 20:53:08,969] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>P;2:S>N;3:G>P +[2026-08-22 20:54:04,492] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.111e8) +[2026-08-22 20:54:04,502] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 20:54:10,808] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 20:54:11,982] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=194K, U=1.022e8) +[2026-08-22 20:54:12,390] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>R +[2026-08-22 20:54:27,643] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 330.0, 0.0) +[2026-08-22 20:54:38,393] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=248K, U=1.088e8) +[2026-08-22 20:54:38,720] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:54:38,738] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GEAEVRVGTPPEKSKRSTDG... (n_res=80) +[2026-08-22 20:54:39,706] [INFO] [pseudo_labels.py:75] 伪标签回流: 197 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1576 条） +[2026-08-22 20:54:48,524] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=213K, U=1.008e8) +[2026-08-22 20:54:48,529] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['62:G>T'] +[2026-08-22 20:54:48,951] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:V>A;29:D>A +[2026-08-22 20:54:52,511] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=218K, U=1.049e8) +[2026-08-22 20:54:52,876] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:G>K +[2026-08-22 20:54:54,757] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=198K, U=1.302e8) +[2026-08-22 20:54:55,127] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:S>N +[2026-08-22 20:55:28,572] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:55:28,937] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:E>T +[2026-08-22 20:55:28,979] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=246K, U=1.174e8) +[2026-08-22 20:55:29,305] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:55:29,313] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GKDSVTDSKRKSGAVPKAAR... (n_res=80) +[2026-08-22 20:55:29,483] [INFO] [pseudo_labels.py:75] 伪标签回流: 197 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1576 条） +[2026-08-22 20:55:29,486] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=GKDSVTDSKRKSGAVPKAAR | 1254s +[2026-08-22 20:55:31,336] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 20:55:35,336] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep023_0_20.npz +[2026-08-22 20:55:35,710] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:Q>G;56:E>Q;57:G>Q +[2026-08-22 20:55:48,493] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:55:48,885] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:P>Q +[2026-08-22 20:56:00,099] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=196K, U=1.009e8) +[2026-08-22 20:56:00,444] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:56:00,456] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PAVAEPGPAARVKGKKAGRD... (n_res=80) +[2026-08-22 20:56:00,683] [INFO] [pseudo_labels.py:75] 伪标签回流: 197 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1576 条） +[2026-08-22 20:56:37,121] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.5807602405548096, 290.9868024587631, 0.0) +[2026-08-22 20:56:46,056] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=218K, U=1.055e8) +[2026-08-22 20:56:46,454] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:R>I +[2026-08-22 20:56:46,569] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=213K, U=1.019e8) +[2026-08-22 20:56:46,935] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 20:56:46,964] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RRGKSGGKDKRRARAAGKVS... (n_res=80) +[2026-08-22 20:56:48,053] [INFO] [pseudo_labels.py:75] 伪标签回流: 197 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1576 条） +[2026-08-22 20:57:05,407] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=256K, U=1.052e8) +[2026-08-22 20:57:05,562] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=182K, U=1.172e8) +[2026-08-22 20:57:05,832] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:V>T +[2026-08-22 20:57:11,666] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 20:57:27,642] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=215K, U=1.041e8) +[2026-08-22 20:57:27,651] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 20:57:28,056] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>Y +[2026-08-22 20:57:57,679] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:57:58,057] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:G>H +[2026-08-22 20:57:59,034] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGQQQEPDGGGRTTTGPQQRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep023_1_20.npz +[2026-08-22 20:57:59,425] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G;40:Q>G +[2026-08-22 20:58:20,549] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=204K, U=1.081e8) +[2026-08-22 20:58:20,559] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['22:R>I'] +[2026-08-22 20:58:20,913] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:T>F +[2026-08-22 20:58:21,860] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 20:58:21,861] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 20:58:21,861] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 16:V>P;18:R>P +[2026-08-22 20:58:22,223] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:A>F +[2026-08-22 20:59:04,625] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=209K, U=1.041e8) +[2026-08-22 20:59:05,253] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:P>Q +[2026-08-22 20:59:18,011] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=249K, U=1.047e8) +[2026-08-22 20:59:18,012] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:G>T +[2026-08-22 20:59:18,411] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>E +[2026-08-22 20:59:27,451] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 132/400 (T=184K, U=1.080e8) +[2026-08-22 20:59:27,829] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:R>H +[2026-08-22 20:59:39,992] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 295.9623742699623, 0.0) +[2026-08-22 21:00:27,179] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQGGQQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep023_2_20.npz +[2026-08-22 21:00:27,540] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:00:27,583] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 21:00:27,777] [INFO] [pseudo_labels.py:75] 伪标签回流: 199 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1592 条） +[2026-08-22 21:00:28,818] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=243K, U=1.074e8) +[2026-08-22 21:00:28,829] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['9:T>F'] +[2026-08-22 21:00:29,183] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:G>K +[2026-08-22 21:00:36,735] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=232K, U=1.161e8) +[2026-08-22 21:00:36,736] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['62:A>F'] +[2026-08-22 21:00:36,736] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 25:K>P +[2026-08-22 21:00:42,578] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:00:47,834] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.102e8) +[2026-08-22 21:00:47,842] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['65:P>Q'] +[2026-08-22 21:00:47,849] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:00:48,257] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:D>G +[2026-08-22 21:00:57,077] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:00:57,082] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:S>I +[2026-08-22 21:00:57,434] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>M;2:K>I;61:G>M +[2026-08-22 21:01:09,286] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=211K, U=1.052e8) +[2026-08-22 21:01:09,291] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['26:R>H'] +[2026-08-22 21:01:09,662] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:K>G +[2026-08-22 21:01:20,328] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=212K, U=1.155e8) +[2026-08-22 21:01:20,343] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:G>T;63:G>T;64:V>T +[2026-08-22 21:01:53,769] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:01:53,774] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 17:E>P;18:R>P +[2026-08-22 21:01:54,148] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:K>S +[2026-08-22 21:02:11,821] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.821903586387634, 287.35473047196865, 0.0) +[2026-08-22 21:02:25,652] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=221K, U=1.040e8) +[2026-08-22 21:02:25,653] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['61:G>K'] +[2026-08-22 21:02:26,008] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>Y +[2026-08-22 21:02:27,234] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.091e8) +[2026-08-22 21:02:27,646] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>Q +[2026-08-22 21:02:51,942] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=195K, U=1.119e8) +[2026-08-22 21:03:18,601] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPPPDASPGASSRTGGD (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep001_0_20.npz +[2026-08-22 21:03:18,606] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:S>I;5:V>I +[2026-08-22 21:03:18,955] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>I;64:T>I +[2026-08-22 21:03:21,999] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:03:22,362] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>N +[2026-08-22 21:03:59,876] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 288.3267217874527, 0.0) +[2026-08-22 21:04:06,303] [INFO] [train_post.py:710] Survivor mutant: PVAGPGEARGTDETPVERSAASKAKETGSVGPPSDREPKDAVGGKSKTTFPEPAETRPKETAPTTSDPVEGKEDTEEKTA (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo164_s20_ep027_0_20.npz +[2026-08-22 21:04:06,321] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P +[2026-08-22 21:04:06,656] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:04:06,686] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PVAGPGEARGTDETPVERSA... (n_res=80) +[2026-08-22 21:04:06,963] [INFO] [pseudo_labels.py:75] 伪标签回流: 201 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1608 条） +[2026-08-22 21:04:09,534] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.94388747215271, 267.293851852417, 0.0) +[2026-08-22 21:04:15,640] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.073e8) +[2026-08-22 21:04:15,646] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['68:G>Q'] +[2026-08-22 21:04:16,058] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:D>Q +[2026-08-22 21:04:22,318] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.679441273212433, 260.0, 0.0) +[2026-08-22 21:04:31,415] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=236K, U=1.120e8) +[2026-08-22 21:04:31,771] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:K>F +[2026-08-22 21:04:48,904] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:05:14,997] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:05:15,395] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:E>C +[2026-08-22 21:05:21,109] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:05:21,488] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:P>L +[2026-08-22 21:05:25,527] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=249K, U=1.058e8) +[2026-08-22 21:05:25,540] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:K>I;3:D>I;4:S>I +[2026-08-22 21:05:25,892] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:K>M;5:V>M +[2026-08-22 21:05:26,408] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=233K, U=1.056e8) +[2026-08-22 21:05:26,769] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:T>Q +[2026-08-22 21:05:35,629] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:05:35,633] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:A>M;38:R>M +[2026-08-22 21:05:35,633] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:R>M;3:G>R;11:R>M +[2026-08-22 21:05:35,633] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:S>N;55:S>N;56:G>N +[2026-08-22 21:05:35,989] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:P>R +[2026-08-22 21:05:56,979] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.097e8) +[2026-08-22 21:06:15,299] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:06:15,677] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:G>Q +[2026-08-22 21:06:50,871] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=234K, U=1.215e8) +[2026-08-22 21:06:51,226] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:D>I +[2026-08-22 21:07:10,126] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=182K, U=1.046e8) +[2026-08-22 21:07:10,500] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:K>M +[2026-08-22 21:07:16,291] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=206K, U=1.135e8) +[2026-08-22 21:07:16,654] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:V>G +[2026-08-22 21:07:18,928] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=197K, U=1.041e8) +[2026-08-22 21:07:19,301] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:R>T +[2026-08-22 21:07:43,488] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=264K, U=1.081e8) +[2026-08-22 21:07:43,489] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['2:K>M'] +[2026-08-22 21:07:43,898] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:V>F;55:G>F;56:T>F +[2026-08-22 21:08:10,895] [INFO] [train_post.py:710] Survivor mutant: PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVCDVGTKDS (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo45_s20_ep007_0_20.npz +[2026-08-22 21:08:11,261] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:08:11,276] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PAVAEPGPAARVKGKKAGRD... (n_res=80) +[2026-08-22 21:08:11,548] [INFO] [pseudo_labels.py:75] 伪标签回流: 202 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1616 条） +[2026-08-22 21:08:33,744] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.665191173553467, 321.2597861289978, 0.0) +[2026-08-22 21:08:49,044] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=187K, U=1.094e8) +[2026-08-22 21:08:49,048] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['10:K>M'] +[2026-08-22 21:08:49,413] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>N +[2026-08-22 21:08:54,275] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=231K, U=1.011e8) +[2026-08-22 21:09:01,549] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=195K, U=1.059e8) +[2026-08-22 21:09:42,116] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 264/400 (T=265K, U=1.038e8) +[2026-08-22 21:09:42,127] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['28:R>T'] +[2026-08-22 21:09:42,530] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:G>R +[2026-08-22 21:09:47,862] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:09:48,240] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:P>Q +[2026-08-22 21:09:57,891] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 390/400 (T=330K, U=1.101e8) +[2026-08-22 21:09:58,274] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:Q>G +[2026-08-22 21:10:12,549] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 289.18334898352623, 0.0) +[2026-08-22 21:10:14,468] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.056e8) +[2026-08-22 21:10:14,481] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['4:K>N'] +[2026-08-22 21:10:14,872] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:K>R;53:A>R +[2026-08-22 21:10:33,370] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 341/400 (T=296K, U=1.021e8) +[2026-08-22 21:10:33,694] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:10:33,710] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: MIDSVTDSKRKSGAVPKAAR... (n_res=80) +[2026-08-22 21:10:33,971] [INFO] [pseudo_labels.py:75] 伪标签回流: 202 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1616 条） +[2026-08-22 21:10:34,107] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:11:21,517] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 136/400 (T=201K, U=1.111e8) +[2026-08-22 21:11:21,949] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>Q +[2026-08-22 21:11:29,588] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:11:29,941] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:G>K +[2026-08-22 21:11:30,300] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 190/400 (T=219K, U=1.011e8) +[2026-08-22 21:11:30,662] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:E>T;59:G>R +[2026-08-22 21:11:34,487] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 301.7253385782242, 0.0) +[2026-08-22 21:11:48,221] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:11:48,227] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>P;6:G>P +[2026-08-22 21:11:48,227] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:G>P;63:P>F +[2026-08-22 21:11:48,602] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:A>I +[2026-08-22 21:12:15,070] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=217K, U=1.011e8) +[2026-08-22 21:12:27,670] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPQAVAETKPVTGRKARQQGGQQEPDGGGRTTTGPEGRDKQQQKDEGGGGAGASKKTRVK (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo102_s20_ep024_0_20.npz +[2026-08-22 21:12:28,042] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G;41:Q>G +[2026-08-22 21:12:46,461] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:12:46,824] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:D>Q;36:E>Q;37:K>Q +[2026-08-22 21:12:56,884] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=201K, U=1.021e8) +[2026-08-22 21:12:57,345] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>Y +[2026-08-22 21:13:15,339] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=203K, U=1.054e8) +[2026-08-22 21:13:15,697] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:R>I +[2026-08-22 21:13:20,479] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=212K, U=1.042e8) +[2026-08-22 21:13:20,479] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['59:G>R'] +[2026-08-22 21:13:30,773] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=206K, U=1.090e8) +[2026-08-22 21:13:30,774] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 18:R>P +[2026-08-22 21:13:37,316] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:14:34,002] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.2145334482192993, 304.0339099355042, 0.0) +[2026-08-22 21:14:34,305] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.1845047399401665, 280.38548398017883, 0.0) +[2026-08-22 21:14:41,312] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=221K, U=1.040e8) +[2026-08-22 21:14:41,712] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:R>S +[2026-08-22 21:14:46,078] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=218K, U=1.053e8) +[2026-08-22 21:14:46,483] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>L;63:P>L +[2026-08-22 21:14:48,083] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:14:48,105] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:G>P +[2026-08-22 21:14:48,105] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:G>P +[2026-08-22 21:14:48,105] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:G>P +[2026-08-22 21:14:48,695] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 21:15:06,680] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=228K, U=1.184e8) +[2026-08-22 21:15:08,716] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:T>F +[2026-08-22 21:15:13,711] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 250/400 (T=292K, U=1.044e8) +[2026-08-22 21:15:13,760] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['41:Q>G'] +[2026-08-22 21:15:13,800] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:G>Q +[2026-08-22 21:15:13,801] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:G>Q +[2026-08-22 21:15:14,159] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:15:14,198] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 21:15:14,411] [INFO] [pseudo_labels.py:75] 伪标签回流: 202 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1616 条） +[2026-08-22 21:15:43,164] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:15:43,738] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:R>T +[2026-08-22 21:15:44,341] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_02/denovo197_s20.cif +[2026-08-22 21:15:44,348] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: ASPADPTRETEADRVEAPPGESKVADGDRG... n_res=80 +[2026-08-22 21:15:44,368] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 21:15:44,368] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 21:15:50,114] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:15:50,475] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:K>Q;61:M>P +[2026-08-22 21:16:09,919] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=195K, U=1.061e8) +[2026-08-22 21:16:10,317] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:V>Y +[2026-08-22 21:16:16,251] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 260.1836746931076, 0.0) +[2026-08-22 21:16:29,239] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=196K, U=1.050e8) +[2026-08-22 21:16:29,612] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:H>C;51:S>C;67:A>H +[2026-08-22 21:16:43,149] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=185K, U=1.035e8) +[2026-08-22 21:16:43,510] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:R>K +[2026-08-22 21:17:32,385] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:17:32,776] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:D>W +[2026-08-22 21:17:42,531] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 260.0, 0.0) +[2026-08-22 21:17:46,095] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=209K, U=1.014e8) +[2026-08-22 21:17:46,460] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>I;5:V>I +[2026-08-22 21:17:49,175] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=212K, U=1.105e8) +[2026-08-22 21:17:49,599] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>Q +[2026-08-22 21:18:06,385] [INFO] [train_post.py:710] Survivor mutant: GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTRTTPTADSKAS (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo161_s20_ep009_0_20.npz +[2026-08-22 21:18:06,388] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:P>T +[2026-08-22 21:18:06,741] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>T +[2026-08-22 21:18:21,229] [INFO] [train_post.py:841] Quick-check passed: U=-1337833.0 kcal/mol, initiating dual-path exploration +[2026-08-22 21:18:26,520] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=203K, U=1.234e8) +[2026-08-22 21:18:26,881] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:V>I +[2026-08-22 21:18:27,863] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=232K, U=1.197e8) +[2026-08-22 21:18:27,888] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['67:A>H'] +[2026-08-22 21:18:27,939] [INFO] [train_post.py:1185] [ep 10] alpha=0.992 buffer=340 | wt=PDRRKTSSPAKDTVAPERDV | 7511s +[2026-08-22 21:18:28,613] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 21:18:55,795] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:18:55,796] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:A>M;38:R>M +[2026-08-22 21:18:55,796] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:G>M;11:R>M +[2026-08-22 21:18:55,796] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>N +[2026-08-22 21:18:56,155] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:K>N +[2026-08-22 21:19:31,714] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 21:19:41,651] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=212K, U=1.079e8) +[2026-08-22 21:19:42,016] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:T>I +[2026-08-22 21:19:48,490] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 284.2405251264572, 0.0) +[2026-08-22 21:19:55,193] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 215/400 (T=259K, U=1.019e8) +[2026-08-22 21:19:55,198] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['66:A>Q'] +[2026-08-22 21:19:55,607] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:P>Q +[2026-08-22 21:19:58,199] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=190K, U=1.022e8) +[2026-08-22 21:19:58,200] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:D>C +[2026-08-22 21:19:58,580] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:E>S +[2026-08-22 21:20:04,545] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=241K, U=1.001e8) +[2026-08-22 21:20:04,554] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:G>T;80:S>T +[2026-08-22 21:20:04,909] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:K>T +[2026-08-22 21:20:10,846] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 304.081476688385, 0.0) +[2026-08-22 21:20:39,401] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=193K, U=1.013e8) +[2026-08-22 21:20:39,411] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:S>N;12:R>M +[2026-08-22 21:20:39,768] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:D>N +[2026-08-22 21:21:01,723] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:21:01,944] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:21:02,100] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:Q>G +[2026-08-22 21:21:02,333] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:K>H +[2026-08-22 21:21:07,894] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.217 +[2026-08-22 21:21:10,584] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 319/400 (T=289K, U=1.165e8) +[2026-08-22 21:21:10,948] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:R>G +[2026-08-22 21:21:23,007] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=193K, U=1.096e8) +[2026-08-22 21:21:23,362] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>I;4:S>I;32:T>I +[2026-08-22 21:21:26,124] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:21:26,523] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:T>A +[2026-08-22 21:21:46,317] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=230K, U=1.093e8) +[2026-08-22 21:21:46,317] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['60:P>Q'] +[2026-08-22 21:21:46,708] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:S>E;74:P>T +[2026-08-22 21:22:00,459] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.000e8) +[2026-08-22 21:22:00,844] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:K>Q +[2026-08-22 21:22:14,176] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=250K, U=1.047e8) +[2026-08-22 21:22:14,541] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:K>R +[2026-08-22 21:22:27,606] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=208K, U=1.074e8) +[2026-08-22 21:22:27,617] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:S>N;56:G>N +[2026-08-22 21:22:51,151] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=198K, U=1.234e8) +[2026-08-22 21:22:51,506] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:T>F +[2026-08-22 21:23:05,488] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=236K, U=1.049e8) +[2026-08-22 21:23:05,866] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:R>S +[2026-08-22 21:23:24,933] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=210K, U=1.040e8) +[2026-08-22 21:23:42,959] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 248/400 (T=269K, U=1.171e8) +[2026-08-22 21:23:43,339] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:V>A;29:D>A +[2026-08-22 21:23:44,274] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 238/400 (T=283K, U=1.202e8) +[2026-08-22 21:23:44,275] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['39:Q>G'] +[2026-08-22 21:23:44,275] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:G>Q +[2026-08-22 21:23:44,648] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:E>Q;57:G>Q +[2026-08-22 21:23:46,511] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=185K, U=1.025e8) +[2026-08-22 21:23:47,839] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 219/400 (T=232K, U=1.068e8) +[2026-08-22 21:23:47,843] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['3:D>I'] +[2026-08-22 21:23:48,204] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:T>P +[2026-08-22 21:23:50,877] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=420 | wt=RRGKSGGKDKRRARAAGKVS | 7458s +[2026-08-22 21:23:51,451] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 21:24:02,248] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=224K, U=1.110e8) +[2026-08-22 21:24:02,609] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:R>T +[2026-08-22 21:24:37,537] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=193K, U=1.006e8) +[2026-08-22 21:24:37,567] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:R>H +[2026-08-22 21:24:42,728] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 313.0061947107315, 0.0) +[2026-08-22 21:24:43,006] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=214K, U=1.016e8) +[2026-08-22 21:24:43,018] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['9:T>F'] +[2026-08-22 21:25:09,533] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 267.1666965484619, 0.0) +[2026-08-22 21:25:25,710] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=198K, U=1.116e8) +[2026-08-22 21:25:26,070] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:P>Q +[2026-08-22 21:25:48,124] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=230K, U=1.004e8) +[2026-08-22 21:25:48,439] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:25:48,466] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GEAEVRVGTPPEKSKRSTDG... (n_res=80) +[2026-08-22 21:25:48,704] [INFO] [pseudo_labels.py:75] 伪标签回流: 203 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1624 条） +[2026-08-22 21:25:52,807] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.128e8) +[2026-08-22 21:25:52,818] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['56:E>Q', '57:G>Q'] +[2026-08-22 21:25:53,204] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 42:Q>G +[2026-08-22 21:25:55,495] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:25:55,889] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:P>Q +[2026-08-22 21:25:58,549] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.435365676879883, 330.0, 0.0) +[2026-08-22 21:26:05,768] [INFO] [train_post.py:710] Survivor mutant: ATDTARPGTDEREKTTSEEVRAEGDSEAAAPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo134_s20_ep007_0_20.npz +[2026-08-22 21:26:06,179] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>T +[2026-08-22 21:26:26,391] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:26:26,396] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 12:R>M;13:A>M;38:R>M +[2026-08-22 21:26:26,397] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:R>M;3:G>M +[2026-08-22 21:26:26,397] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:S>N +[2026-08-22 21:26:26,397] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:R>M;3:G>M +[2026-08-22 21:26:26,757] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:K>R +[2026-08-22 21:27:11,690] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:27:12,053] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>H +[2026-08-22 21:27:39,778] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 141/400 (T=196K, U=1.018e8) +[2026-08-22 21:27:40,171] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:V>T +[2026-08-22 21:27:41,993] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=209K, U=1.037e8) +[2026-08-22 21:27:41,994] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['60:P>Q'] +[2026-08-22 21:27:41,994] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:27:41,995] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:27:42,371] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:R>S +[2026-08-22 21:27:58,270] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTGGD (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep002_0_20.npz +[2026-08-22 21:27:58,273] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:D>I;23:D>I +[2026-08-22 21:27:58,588] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:27:58,609] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: MIDSVTDSKRKSGAVPKAAR... (n_res=80) +[2026-08-22 21:27:58,793] [INFO] [pseudo_labels.py:75] 伪标签回流: 205 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1640 条） +[2026-08-22 21:28:17,165] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=199K, U=1.036e8) +[2026-08-22 21:28:17,169] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['51:K>R'] +[2026-08-22 21:28:17,537] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:K>M +[2026-08-22 21:28:36,463] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 244/400 (T=288K, U=1.080e8) +[2026-08-22 21:28:36,473] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['42:Q>G'] +[2026-08-22 21:28:36,491] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G;64:K>Q +[2026-08-22 21:28:42,470] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.040438771247864, 280.4778828024864, 0.0) +[2026-08-22 21:28:43,994] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 294.1841722726822, 0.0) +[2026-08-22 21:29:06,372] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=360 | wt=PAVAEPGPAARVKGKKAGRD | 8280s +[2026-08-22 21:29:06,924] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 21:29:10,361] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=256K, U=1.187e8) +[2026-08-22 21:29:11,302] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:G>P;30:V>P +[2026-08-22 21:29:20,936] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=206K, U=1.007e8) +[2026-08-22 21:29:21,388] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:A>Y +[2026-08-22 21:29:29,624] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=219K, U=1.080e8) +[2026-08-22 21:29:30,043] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:G>T;58:V>T +[2026-08-22 21:29:38,230] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=178K, U=1.060e8) +[2026-08-22 21:29:38,616] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:R>N +[2026-08-22 21:29:52,463] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:29:52,837] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:G>K;35:A>K +[2026-08-22 21:29:57,055] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:29:57,055] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:G>K +[2026-08-22 21:29:57,055] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:T>F +[2026-08-22 21:29:57,400] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:K>F +[2026-08-22 21:30:08,212] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.824535846710205, 330.0, 0.0) +[2026-08-22 21:30:25,292] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:30:50,959] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 129/400 (T=192K, U=1.020e8) +[2026-08-22 21:30:50,959] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['66:A>Y'] +[2026-08-22 21:30:51,379] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:P>Y +[2026-08-22 21:31:12,703] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=248K, U=1.136e8) +[2026-08-22 21:31:12,714] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['30:V>P'] +[2026-08-22 21:31:12,742] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:R>H +[2026-08-22 21:31:12,742] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:R>H +[2026-08-22 21:31:33,136] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:31:33,140] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G +[2026-08-22 21:31:33,140] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G;40:G>Q +[2026-08-22 21:31:33,140] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G +[2026-08-22 21:31:33,140] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G;64:K>Q +[2026-08-22 21:31:33,509] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:G>Q +[2026-08-22 21:31:40,394] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:31:40,791] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:C>Q +[2026-08-22 21:31:58,869] [INFO] [train_post.py:710] Survivor mutant: ATDTARPGTDEREKTTSEEVRVEGDSEADAPKTKTPPAKTDRAVDDTTVTVAAAPPTTVRRGGVGTVGRAREDAPEDSTG (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo134_s20_ep007_1_20.npz +[2026-08-22 21:31:59,216] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:31:59,230] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: ATDTARPGTDEREKTTSEEV... (n_res=80) +[2026-08-22 21:31:59,494] [INFO] [pseudo_labels.py:75] 伪标签回流: 206 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1648 条） +[2026-08-22 21:32:01,253] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=213K, U=1.065e8) +[2026-08-22 21:32:01,284] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['11:R>N'] +[2026-08-22 21:32:01,640] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 283.2913609445095, 0.0) +[2026-08-22 21:32:03,257] [INFO] [train_post.py:710] Survivor mutant: ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo197_s20_ep000_0_20.npz +[2026-08-22 21:32:03,634] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:R>K +[2026-08-22 21:32:30,258] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 314.05040526390076, 0.0) +[2026-08-22 21:32:33,723] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=209K, U=1.024e8) +[2026-08-22 21:32:34,172] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:A>P +[2026-08-22 21:33:13,913] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 246/400 (T=260K, U=1.226e8) +[2026-08-22 21:33:13,920] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['16:K>F'] +[2026-08-22 21:33:14,290] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:G>I +[2026-08-22 21:33:14,715] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.859604597091675, 284.3855540305376, 0.0) +[2026-08-22 21:33:20,306] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:33:20,657] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:T>N;65:P>Q;66:Q>P +[2026-08-22 21:33:36,484] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=190K, U=1.170e8) +[2026-08-22 21:33:36,854] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:P>K;70:G>K +[2026-08-22 21:33:41,039] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=238K, U=1.049e8) +[2026-08-22 21:33:41,051] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G +[2026-08-22 21:33:48,900] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:33:49,267] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:H>Q +[2026-08-22 21:34:03,170] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=218K, U=1.097e8) +[2026-08-22 21:34:03,173] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:34:14,608] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=209K, U=1.033e8) +[2026-08-22 21:34:14,609] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:K>S;14:G>S +[2026-08-22 21:34:22,241] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 279.8598916530609, 0.0) +[2026-08-22 21:34:24,276] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:34:24,633] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:P>R +[2026-08-22 21:34:51,060] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=220K, U=1.217e8) +[2026-08-22 21:34:51,411] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:D>I +[2026-08-22 21:35:16,890] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=218K, U=1.057e8) +[2026-08-22 21:35:17,241] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>I;4:S>I;5:V>I +[2026-08-22 21:35:29,074] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=214K, U=1.023e8) +[2026-08-22 21:35:29,439] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:S>K;63:T>L +[2026-08-22 21:35:35,034] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=226K, U=1.071e8) +[2026-08-22 21:35:35,417] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:D>G +[2026-08-22 21:35:38,128] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:35:38,549] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:A>S +[2026-08-22 21:36:33,539] [INFO] [train_post.py:710] Survivor mutant: GEAEVRVGTPPEKSKRSTDGDDTEETKTTTTGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSTTTTRTTRTADSKAS (steps=20, Q=0.72, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo161_s20_ep010_0_20.npz +[2026-08-22 21:36:33,893] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:T>I;70:R>T +[2026-08-22 21:36:45,541] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 322.5835256576538, 0.0) +[2026-08-22 21:36:52,900] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 142/400 (T=202K, U=1.109e8) +[2026-08-22 21:36:52,909] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:R>H +[2026-08-22 21:36:53,274] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:G>H +[2026-08-22 21:37:29,215] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=197K, U=1.014e8) +[2026-08-22 21:37:29,623] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>C +[2026-08-22 21:37:29,926] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=240K, U=1.059e8) +[2026-08-22 21:37:30,305] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:K>P;18:A>Q +[2026-08-22 21:37:42,517] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=294K, U=1.021e8) +[2026-08-22 21:37:42,518] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['60:D>I'] +[2026-08-22 21:37:42,868] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:T>F +[2026-08-22 21:38:08,267] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:38:08,655] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:R>Q;60:P>Q +[2026-08-22 21:38:10,237] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 317/400 (T=280K, U=1.196e8) +[2026-08-22 21:38:10,629] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:P>K;63:T>K;64:T>K +[2026-08-22 21:38:14,436] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:38:16,481] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=215K, U=1.057e8) +[2026-08-22 21:38:16,860] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:V>N +[2026-08-22 21:38:33,789] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=225K, U=1.066e8) +[2026-08-22 21:38:33,799] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['27:G>H'] +[2026-08-22 21:38:34,209] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:E>G +[2026-08-22 21:39:11,191] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=188K, U=1.124e8) +[2026-08-22 21:39:11,202] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:K>S +[2026-08-22 21:39:11,586] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:T>S +[2026-08-22 21:39:27,910] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=221K, U=1.139e8) +[2026-08-22 21:39:28,276] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:G>C;79:G>I;80:D>N +[2026-08-22 21:39:41,007] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:39:41,012] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G +[2026-08-22 21:39:41,012] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G +[2026-08-22 21:39:41,385] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:K>Q +[2026-08-22 21:39:55,059] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=220K, U=1.130e8) +[2026-08-22 21:39:55,417] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:V>R;46:E>R;53:E>R +[2026-08-22 21:40:02,252] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=254K, U=1.061e8) +[2026-08-22 21:40:03,949] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 265.72320944070816, 0.0) +[2026-08-22 21:40:05,793] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 196/400 (T=246K, U=1.053e8) +[2026-08-22 21:40:05,806] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:40:05,807] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:40:05,807] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:P>Q +[2026-08-22 21:40:06,192] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:R>Q +[2026-08-22 21:40:21,315] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=222K, U=1.132e8) +[2026-08-22 21:40:28,975] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:40:49,318] [INFO] [train_post.py:710] Survivor mutant: ASPADPTRETEADRVEAPKGESKVADGDRGTAGSASVSKGKKGTTTEAPEDRSDADTDAGGVKKEGAPVGDEKVVAPDEA (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo197_s20_ep000_1_20.npz +[2026-08-22 21:40:49,720] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:P>K +[2026-08-22 21:41:18,620] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:41:19,012] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:P>A +[2026-08-22 21:41:20,667] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.015063762664795, 296.8131146430969, 0.0) +[2026-08-22 21:41:24,556] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 203/400 (T=222K, U=1.096e8) +[2026-08-22 21:41:42,844] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep003_0_20.npz +[2026-08-22 21:41:43,198] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:A>P;20:R>P +[2026-08-22 21:41:43,670] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:41:43,676] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 27:G>H +[2026-08-22 21:41:43,676] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 27:G>H +[2026-08-22 21:41:43,676] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 30:V>P +[2026-08-22 21:42:01,157] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 225/400 (T=239K, U=1.028e8) +[2026-08-22 21:42:01,523] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:K>R +[2026-08-22 21:42:08,025] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=255K, U=1.038e8) +[2026-08-22 21:42:08,029] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['59:R>Q'] +[2026-08-22 21:42:08,079] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 65:P>Q +[2026-08-22 21:42:08,463] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:P>C +[2026-08-22 21:42:12,058] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=281K, U=1.016e8) +[2026-08-22 21:42:12,059] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['64:K>Q'] +[2026-08-22 21:42:12,060] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:Q>G;39:Q>G +[2026-08-22 21:42:12,060] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:R>Q;39:Q>G +[2026-08-22 21:42:19,831] [WARNING] [train_post.py:1042] [ep 28] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:42:33,106] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=203K, U=1.038e8) +[2026-08-22 21:42:33,481] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:P>E;20:G>E;21:E>K +[2026-08-22 21:42:33,971] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:42:34,323] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:R>I +[2026-08-22 21:43:33,086] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=204K, U=1.002e8) +[2026-08-22 21:43:33,447] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:T>I;35:R>I;36:D>I +[2026-08-22 21:43:33,465] [INFO] [train_post.py:710] Survivor mutant: ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo134_s20_ep008_0_20.npz +[2026-08-22 21:43:33,884] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:T>A +[2026-08-22 21:43:42,792] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:43:42,792] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G +[2026-08-22 21:43:42,792] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 39:Q>G +[2026-08-22 21:43:49,600] [WARNING] [train_post.py:1042] [ep 29] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:43:53,423] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=221K, U=1.182e8) +[2026-08-22 21:43:53,429] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:44:11,121] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 261.68729996681213, 0.0) +[2026-08-22 21:44:17,384] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=211K, U=1.099e8) +[2026-08-22 21:44:17,750] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:G>K +[2026-08-22 21:44:26,515] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=226K, U=1.150e8) +[2026-08-22 21:44:26,886] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:A>K +[2026-08-22 21:44:29,872] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 323.9239377975464, 0.0) +[2026-08-22 21:44:34,879] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 329/400 (T=284K, U=1.058e8) +[2026-08-22 21:44:35,216] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:44:35,249] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GEAEVRVGTPPEKSKRSTDG... (n_res=80) +[2026-08-22 21:44:35,491] [INFO] [pseudo_labels.py:75] 伪标签回流: 211 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1688 条） +[2026-08-22 21:44:35,860] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.3606 +[2026-08-22 21:44:35,861] [INFO] [train_post.py:1185] [ep 10] alpha=0.993 buffer=300 | wt=GEAEVRVGTPPEKSKRSTDG | 9678s +[2026-08-22 21:44:36,355] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 21:45:13,747] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:45:13,756] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 40:G>Q +[2026-08-22 21:45:14,121] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:D>G +[2026-08-22 21:45:25,364] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:45:25,365] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:S>R;61:A>R +[2026-08-22 21:45:25,365] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 12:V>R;61:A>R +[2026-08-22 21:45:25,741] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:V>N;4:A>I;65:G>D +[2026-08-22 21:45:36,101] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=207K, U=1.125e8) +[2026-08-22 21:45:36,520] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:R>A;23:E>A +[2026-08-22 21:45:42,949] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:45:43,315] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 38:T>H;40:T>H +[2026-08-22 21:45:46,447] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVIIIVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTGGD (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep003_1_20.npz +[2026-08-22 21:45:46,876] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:S>F;31:S>F;55:G>F +[2026-08-22 21:46:02,794] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=205K, U=1.025e8) +[2026-08-22 21:46:03,151] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:T>F +[2026-08-22 21:46:41,518] [INFO] [train_post.py:710] Survivor mutant: ASPADPTRETEADRVEAPPGESKVADGDRGTAGSKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo197_s20_ep000_2_20.npz +[2026-08-22 21:46:41,851] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:46:41,869] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: ASPADPTRETEADRVEAPPG... (n_res=80) +[2026-08-22 21:46:42,060] [INFO] [pseudo_labels.py:75] 伪标签回流: 213 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1704 条） +[2026-08-22 21:46:42,064] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=ASPADPTRETEADRVEAPPG | 1697s +[2026-08-22 21:46:42,754] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 21:46:56,445] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.079e8) +[2026-08-22 21:46:56,449] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['46:D>G'] +[2026-08-22 21:46:57,086] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 21:47:02,694] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=176K, U=1.048e8) +[2026-08-22 21:47:02,695] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['3:V>N'] +[2026-08-22 21:47:26,327] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 207/400 (T=215K, U=1.127e8) +[2026-08-22 21:47:26,676] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:47:26,692] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: ATDTARPGTDEREKTTSEEV... (n_res=80) +[2026-08-22 21:47:27,032] [INFO] [pseudo_labels.py:75] 伪标签回流: 213 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1704 条） +[2026-08-22 21:47:49,173] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 222/400 (T=266K, U=1.026e8) +[2026-08-22 21:47:49,239] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['38:T>H', '40:T>H'] +[2026-08-22 21:47:50,395] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 285.7898690700531, 0.0) +[2026-08-22 21:47:50,529] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:P>G +[2026-08-22 21:47:52,160] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=215K, U=1.002e8) +[2026-08-22 21:47:52,522] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_04/denovo128_s20.cif +[2026-08-22 21:47:52,528] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:R>G +[2026-08-22 21:47:52,540] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SRGDSTRVKRRDTPSKSEDRSPSAREGRSK... n_res=80 +[2026-08-22 21:47:52,595] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 21:47:52,595] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 21:48:05,366] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPRVPFFTVTRDVPVKGPEDSKARERTAVVFTSVTGMPTTPQPDASPGASSRTGGD (steps=20, Q=0.71, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep003_2_20.npz +[2026-08-22 21:48:05,689] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 21:48:05,715] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: MIDSVTDSKRKSGAVPKAAR... (n_res=80) +[2026-08-22 21:48:05,910] [INFO] [pseudo_labels.py:75] 伪标签回流: 214 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1712 条） +[2026-08-22 21:48:18,198] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 326.2341396808624, 0.0) +[2026-08-22 21:49:04,216] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:49:04,220] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:49:04,220] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:49:04,619] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:P>G +[2026-08-22 21:49:24,206] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 137/400 (T=190K, U=1.039e8) +[2026-08-22 21:49:24,562] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:P>E +[2026-08-22 21:49:30,608] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:49:30,958] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:R>T +[2026-08-22 21:49:39,162] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=200K, U=1.098e8) +[2026-08-22 21:49:39,556] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 24:S>T +[2026-08-22 21:49:50,523] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.8169093132019, 0.0) +[2026-08-22 21:50:30,272] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 114/400 (T=171K, U=1.058e8) +[2026-08-22 21:50:30,277] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q;67:D>Q +[2026-08-22 21:50:30,277] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:50:30,675] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>Q +[2026-08-22 21:50:46,045] [INFO] [train_post.py:841] Quick-check passed: U=-1316984.3 kcal/mol, initiating dual-path exploration +[2026-08-22 21:51:05,470] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:51:05,470] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 12:V>S;61:A>R +[2026-08-22 21:51:05,851] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:V>S +[2026-08-22 21:51:15,195] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=220K, U=1.048e8) +[2026-08-22 21:51:15,553] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:R>G +[2026-08-22 21:51:25,362] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 201/400 (T=252K, U=1.010e8) +[2026-08-22 21:51:25,719] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:A>R;59:G>R +[2026-08-22 21:51:28,245] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=233K, U=1.030e8) +[2026-08-22 21:51:28,649] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:D>Q +[2026-08-22 21:52:09,995] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 260.0, 0.0) +[2026-08-22 21:52:17,037] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.225277960300446, 278.45922034978867, 0.0) +[2026-08-22 21:52:17,411] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=204K, U=1.016e8) +[2026-08-22 21:52:50,618] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=188K, U=1.018e8) +[2026-08-22 21:52:51,022] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:K>C +[2026-08-22 21:52:53,587] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=192K, U=1.002e8) +[2026-08-22 21:52:53,969] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:K>E +[2026-08-22 21:53:06,311] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=229K, U=1.210e8) +[2026-08-22 21:53:06,667] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:E>V;58:A>S;59:G>R +[2026-08-22 21:53:23,463] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:53:23,488] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:A>M;38:R>M +[2026-08-22 21:53:23,488] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:R>M;3:G>M;11:R>M +[2026-08-22 21:53:23,488] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:S>N;55:S>N;56:G>N +[2026-08-22 21:53:23,489] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:S>N;11:R>M;12:R>M +[2026-08-22 21:53:23,845] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:T>N +[2026-08-22 21:53:25,383] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=254K, U=1.088e8) +[2026-08-22 21:53:25,383] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['35:D>Q'] +[2026-08-22 21:53:25,400] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:D>Q +[2026-08-22 21:53:32,177] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:53:32,539] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 54:V>M;56:T>F +[2026-08-22 21:53:34,494] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 325.21192741394043, 0.0) +[2026-08-22 21:53:54,819] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.249 +[2026-08-22 21:54:07,823] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.933284878730774, 286.2699349671602, 0.0) +[2026-08-22 21:54:19,176] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 145/400 (T=195K, U=1.067e8) +[2026-08-22 21:54:19,832] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=182K, U=1.005e8) +[2026-08-22 21:54:20,258] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:S>Q +[2026-08-22 21:54:47,690] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:54:47,690] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:54:47,691] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 21:54:48,074] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:P>Q +[2026-08-22 21:54:58,028] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=249K, U=1.132e8) +[2026-08-22 21:54:58,032] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['59:G>R'] +[2026-08-22 21:54:58,042] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:G>R;60:K>T +[2026-08-22 21:55:14,717] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=196K, U=1.056e8) +[2026-08-22 21:55:15,086] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:K>G;11:R>G;45:G>S +[2026-08-22 21:55:18,433] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:55:18,816] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>K;64:T>K +[2026-08-22 21:55:34,526] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.073808550834656, 286.67339730262756, 0.0) +[2026-08-22 21:55:45,229] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 309.0401011109352, 0.0) +[2026-08-22 21:55:52,307] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 265/400 (T=258K, U=1.045e8) +[2026-08-22 21:55:52,308] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['56:T>F'] +[2026-08-22 21:55:52,668] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:C>N +[2026-08-22 21:56:14,422] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 21:56:43,211] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=230K, U=1.197e8) +[2026-08-22 21:56:43,603] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:D>Q +[2026-08-22 21:56:47,645] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 280/400 (T=251K, U=1.045e8) +[2026-08-22 21:56:51,504] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:56:51,890] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:A>T +[2026-08-22 21:57:00,560] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:57:00,915] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:G>M +[2026-08-22 21:57:04,623] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=203K, U=1.084e8) +[2026-08-22 21:57:04,993] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:S>K;74:V>K +[2026-08-22 21:57:09,204] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=213K, U=1.051e8) +[2026-08-22 21:57:09,215] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['11:R>G'] +[2026-08-22 21:57:09,244] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:A>M;14:R>M;15:A>M +[2026-08-22 21:57:10,137] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.1567 +[2026-08-22 21:57:10,138] [INFO] [train_post.py:1185] [ep 20] alpha=0.981 buffer=800 | wt=RRGKSGGKDKRRARAAGKVS | 9458s +[2026-08-22 21:57:10,777] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 21:57:27,888] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 21:57:28,245] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:R>H +[2026-08-22 21:57:28,697] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.008e8) +[2026-08-22 21:57:29,068] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:R>I +[2026-08-22 21:58:28,136] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=218K, U=1.006e8) +[2026-08-22 21:58:28,540] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:R>Q +[2026-08-22 21:58:38,808] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=209K, U=1.054e8) +[2026-08-22 21:58:39,196] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:V>T +[2026-08-22 21:58:39,225] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=183K, U=1.074e8) +[2026-08-22 21:58:39,607] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:R>K;15:V>K +[2026-08-22 21:58:46,409] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=217K, U=1.198e8) +[2026-08-22 21:58:46,410] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:R>I +[2026-08-22 21:58:46,410] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:G>K +[2026-08-22 21:58:46,410] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:T>F +[2026-08-22 21:58:46,410] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:G>K +[2026-08-22 21:58:46,761] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:K>F +[2026-08-22 21:59:03,393] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=203K, U=1.194e8) +[2026-08-22 21:59:03,419] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 30:V>P +[2026-08-22 21:59:03,781] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:E>R +[2026-08-22 21:59:34,643] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 21:59:49,396] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep004_0_20.npz +[2026-08-22 21:59:49,758] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:Q>P +[2026-08-22 21:59:54,192] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.90886390209198, 329.11759036779404, 0.0) +[2026-08-22 22:00:19,129] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=240K, U=1.107e8) +[2026-08-22 22:00:19,162] [INFO] [train_post.py:1185] [ep 10] alpha=0.992 buffer=320 | wt=KATDDTSDSEVVTGASARAG | 7710s +[2026-08-22 22:00:19,674] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 22:00:24,345] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=207K, U=1.046e8) +[2026-08-22 22:00:24,720] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:A>K;34:S>G +[2026-08-22 22:00:27,577] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=212K, U=1.055e8) +[2026-08-22 22:00:28,009] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>T +[2026-08-22 22:00:40,054] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=208K, U=1.015e8) +[2026-08-22 22:00:40,422] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:P>G +[2026-08-22 22:00:46,827] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:00:46,832] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:K>S +[2026-08-22 22:01:03,534] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:01:03,888] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:T>Q;38:V>Q;49:T>Q +[2026-08-22 22:01:19,256] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=282K, U=1.013e8) +[2026-08-22 22:01:19,256] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:K>F'] +[2026-08-22 22:01:19,639] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:G>I +[2026-08-22 22:02:12,294] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.6063551902771, 272.8505298793316, 0.0) +[2026-08-22 22:02:12,824] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=214K, U=1.143e8) +[2026-08-22 22:02:13,221] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:T>K;34:S>K +[2026-08-22 22:02:18,099] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 140/400 (T=208K, U=1.155e8) +[2026-08-22 22:02:18,130] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['16:P>G'] +[2026-08-22 22:02:26,906] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPPPDASPGASSRTCIN (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep004_1_20.npz +[2026-08-22 22:02:27,274] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:A>Q +[2026-08-22 22:02:33,884] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 260.0, 0.0) +[2026-08-22 22:02:41,104] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 213/400 (T=233K, U=1.034e8) +[2026-08-22 22:02:41,522] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:P>T +[2026-08-22 22:03:00,187] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=262K, U=1.243e8) +[2026-08-22 22:03:00,198] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 78:K>T;79:A>T;80:S>T +[2026-08-22 22:03:26,896] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=227K, U=1.167e8) +[2026-08-22 22:03:26,896] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['61:G>I'] +[2026-08-22 22:03:27,263] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:V>E +[2026-08-22 22:03:27,450] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:03:27,847] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:S>A;80:T>A +[2026-08-22 22:03:46,684] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:03:46,695] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 12:R>M +[2026-08-22 22:03:46,695] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:R>M;3:G>M;11:R>M +[2026-08-22 22:03:46,695] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 55:S>N +[2026-08-22 22:03:47,155] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:K>M;37:P>M;38:R>M +[2026-08-22 22:04:23,336] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=245K, U=1.093e8) +[2026-08-22 22:04:23,340] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['34:S>K'] +[2026-08-22 22:04:23,710] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>N;64:T>N +[2026-08-22 22:04:23,901] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=216K, U=1.028e8) +[2026-08-22 22:04:24,259] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:A>Q +[2026-08-22 22:04:29,361] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=197K, U=1.102e8) +[2026-08-22 22:04:29,820] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>T;63:G>T;64:V>T +[2026-08-22 22:04:38,069] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 260.0, 0.0) +[2026-08-22 22:05:04,204] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:05:29,874] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=203K, U=1.181e8) +[2026-08-22 22:05:30,258] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:P>A +[2026-08-22 22:05:46,216] [INFO] [train_post.py:710] Survivor mutant: TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo142_s20_ep006_0_20.npz +[2026-08-22 22:05:46,537] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:05:46,554] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TDDKAEKGTTEDRDDKRGEE... (n_res=80) +[2026-08-22 22:05:46,728] [INFO] [pseudo_labels.py:75] 伪标签回流: 217 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1736 条） +[2026-08-22 22:05:58,716] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:06:04,741] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.037e8) +[2026-08-22 22:06:04,745] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['18:A>Q'] +[2026-08-22 22:06:05,103] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 72:G>I +[2026-08-22 22:06:11,245] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 273/400 (T=246K, U=1.028e8) +[2026-08-22 22:06:11,250] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['36:K>M', '38:R>M'] +[2026-08-22 22:06:11,620] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:V>G;70:S>G +[2026-08-22 22:06:15,664] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=184K, U=1.026e8) +[2026-08-22 22:06:16,239] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:P>K;63:T>K;64:T>K +[2026-08-22 22:06:18,067] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:06:18,443] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:H>K +[2026-08-22 22:06:58,318] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 270/400 (T=269K, U=1.050e8) +[2026-08-22 22:06:58,331] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['62:G>T'] +[2026-08-22 22:07:05,839] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 302.37459540367126, 0.0) +[2026-08-22 22:07:34,172] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=203K, U=1.124e8) +[2026-08-22 22:07:34,547] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:V>A;35:V>A +[2026-08-22 22:08:01,891] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=198K, U=1.163e8) +[2026-08-22 22:08:01,896] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['63:T>K', '64:T>K'] +[2026-08-22 22:08:18,442] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 236/400 (T=241K, U=1.021e8) +[2026-08-22 22:08:18,801] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:R>P;30:S>I;31:S>I +[2026-08-22 22:08:18,846] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.050e8) +[2026-08-22 22:08:18,898] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:T>H +[2026-08-22 22:08:18,898] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 16:P>G +[2026-08-22 22:08:19,263] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 319.4602041244507, 0.0) +[2026-08-22 22:08:24,743] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:08:24,784] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:08:25,202] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:T>N +[2026-08-22 22:08:25,411] [INFO] [train_post.py:710] Survivor mutant: RRGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPREDGRGVGSRKSVKRADSGKPVPEPKEPDEARGAGEPSSEGEA (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo186_s20_ep023_0_20.npz +[2026-08-22 22:08:25,795] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:V>R +[2026-08-22 22:08:46,414] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:09:18,208] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.56608772277832, 324.83782863616943, 0.0) +[2026-08-22 22:09:34,468] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=203K, U=1.228e8) +[2026-08-22 22:09:34,558] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:09:34,863] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:P>A;38:P>A +[2026-08-22 22:09:34,939] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:P>Q +[2026-08-22 22:09:40,820] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:09:40,832] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:T>H +[2026-08-22 22:09:41,192] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:P>R +[2026-08-22 22:10:03,331] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:10:26,434] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:10:26,792] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:R>T;80:S>T +[2026-08-22 22:10:33,757] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPPVPIITVTRDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep004_2_20.npz +[2026-08-22 22:10:34,072] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:10:34,100] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: MIDSVTDSKRKSGAVPKAAR... (n_res=80) +[2026-08-22 22:10:34,304] [INFO] [pseudo_labels.py:75] 伪标签回流: 219 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1752 条） +[2026-08-22 22:10:37,310] [INFO] [train_post.py:710] Survivor mutant: ATDTARPGTDEREKTTSEEVRAEGDSEAAAAKNKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG (steps=20, Q=0.66, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo134_s20_ep010_0_20.npz +[2026-08-22 22:10:37,754] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:10:37,773] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: ATDTARPGTDEREKTTSEEV... (n_res=80) +[2026-08-22 22:10:37,996] [INFO] [train_post.py:710] Survivor mutant: RRGKSGGKDKRRARAAGKRSAPAVDPAAKERTTPGKPREDGRVVGSRKSVKRADSGKPVPEPKEPDEARSAGEPSSEGEA (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo186_s20_ep023_1_20.npz +[2026-08-22 22:10:38,008] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:G>N +[2026-08-22 22:10:38,118] [INFO] [pseudo_labels.py:75] 伪标签回流: 220 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1760 条） +[2026-08-22 22:10:38,332] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:10:38,398] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: RRGKSGGKDKRRARAAGKVS... (n_res=80) +[2026-08-22 22:10:38,499] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2725 +[2026-08-22 22:10:38,521] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=420 | wt=ATDTARPGTDEREKTTSEEV | 6712s +[2026-08-22 22:10:39,062] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 22:10:39,459] [INFO] [pseudo_labels.py:75] 伪标签回流: 221 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1768 条） +[2026-08-22 22:11:22,104] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 22:11:23,739] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=207K, U=1.026e8) +[2026-08-22 22:11:29,790] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:11:33,299] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 174/400 (T=201K, U=1.137e8) +[2026-08-22 22:11:33,310] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['22:P>A'] +[2026-08-22 22:11:33,702] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:T>A;34:V>A;35:V>A +[2026-08-22 22:11:40,021] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 209/400 (T=253K, U=1.060e8) +[2026-08-22 22:11:40,022] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['60:P>Q'] +[2026-08-22 22:11:40,022] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q +[2026-08-22 22:11:40,414] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:P>Q +[2026-08-22 22:12:14,495] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=240K, U=1.189e8) +[2026-08-22 22:12:14,499] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['70:R>T', '80:S>T'] +[2026-08-22 22:12:14,860] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:A>T +[2026-08-22 22:12:36,816] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:12:37,196] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:G>S +[2026-08-22 22:12:43,980] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:12:43,985] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:T>C;40:T>H +[2026-08-22 22:12:43,985] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:R>H +[2026-08-22 22:12:44,342] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:P>R +[2026-08-22 22:13:14,089] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=218K, U=1.133e8) +[2026-08-22 22:13:14,495] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:S>Q +[2026-08-22 22:13:39,348] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=209K, U=1.043e8) +[2026-08-22 22:13:39,348] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['34:V>A', '35:V>A'] +[2026-08-22 22:13:39,353] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:P>A +[2026-08-22 22:13:39,733] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:S>M;16:K>M;37:E>M +[2026-08-22 22:13:47,599] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.411944270133972, 270.73207150399685, 0.0) +[2026-08-22 22:13:57,459] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=239K, U=1.148e8) +[2026-08-22 22:13:57,816] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:A>Q +[2026-08-22 22:14:23,039] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.024e8) +[2026-08-22 22:14:23,044] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['14:G>S'] +[2026-08-22 22:14:23,053] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 14:G>S +[2026-08-22 22:14:48,817] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.072e8) +[2026-08-22 22:14:48,822] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['16:P>R'] +[2026-08-22 22:14:54,087] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 260.066668510437, 0.0) +[2026-08-22 22:14:54,734] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:14:58,300] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=242K, U=1.016e8) +[2026-08-22 22:15:01,816] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:15:02,199] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:G>K +[2026-08-22 22:15:29,679] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=233K, U=1.005e8) +[2026-08-22 22:15:31,138] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=198K, U=1.041e8) +[2026-08-22 22:15:31,533] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:G>A +[2026-08-22 22:15:43,840] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 268.23098373413086, 0.0) +[2026-08-22 22:16:10,048] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:16:10,407] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:S>H;51:S>G +[2026-08-22 22:16:10,679] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:16:11,041] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:P>I;66:Q>P +[2026-08-22 22:16:40,256] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=184K, U=1.016e8) +[2026-08-22 22:16:40,256] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['61:G>K'] +[2026-08-22 22:16:40,617] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:R>I +[2026-08-22 22:16:58,221] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:16:58,225] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:D>C +[2026-08-22 22:16:58,589] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2150 +[2026-08-22 22:16:58,590] [INFO] [train_post.py:1185] [ep 20] alpha=0.985 buffer=580 | wt=PAVAEPGPAARVKGKKAGRD | 11153s +[2026-08-22 22:16:59,166] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 22:17:00,687] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 120/400 (T=169K, U=1.011e8) +[2026-08-22 22:17:00,724] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=SRGDSTRVKRRDTPSKSEDR | 1571s +[2026-08-22 22:17:02,526] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 22:17:07,128] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:17:48,975] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=219K, U=1.076e8) +[2026-08-22 22:17:49,343] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:V>G +[2026-08-22 22:18:09,304] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=204K, U=1.011e8) +[2026-08-22 22:18:09,693] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:R>I;28:V>I +[2026-08-22 22:18:20,202] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 260.0, 0.0) +[2026-08-22 22:18:21,810] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:18:22,245] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:G>F +[2026-08-22 22:18:30,666] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=211K, U=1.048e8) +[2026-08-22 22:18:30,671] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['22:R>I'] +[2026-08-22 22:18:30,672] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:R>I +[2026-08-22 22:18:31,025] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:D>F +[2026-08-22 22:18:34,980] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 327.0481786727905, 0.0) +[2026-08-22 22:18:58,754] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:19:32,091] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:19:32,476] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:R>G;70:G>R +[2026-08-22 22:19:39,340] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 135/400 (T=204K, U=1.090e8) +[2026-08-22 22:19:39,350] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 16:P>G +[2026-08-22 22:19:39,364] [WARNING] [train_post.py:1158] [ep 20] Path B suffered 15 consecutive episodes of 0 survivors -> backtracking to parent structure PDRRKTSSPAKDTVAPERDV... (1 remaining in stack) +[2026-08-22 22:19:39,668] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:19:39,681] [INFO] [train_post.py:1165] ✓ Backtracked successfully to parent PDRRKTSSPAKDTVAPERDV... (n_res=80) +[2026-08-22 22:19:40,146] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.1581 +[2026-08-22 22:19:40,146] [INFO] [train_post.py:1185] [ep 20] alpha=0.985 buffer=540 | wt=PDRRKTSSPAKDTVAPERDV | 11183s +[2026-08-22 22:19:40,761] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 22:19:49,578] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:19:49,980] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:N>A +[2026-08-22 22:20:12,964] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:20:13,371] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:S>Q +[2026-08-22 22:20:16,856] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=192K, U=1.106e8) +[2026-08-22 22:20:16,892] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 79:D>C +[2026-08-22 22:20:17,277] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:T>S +[2026-08-22 22:20:36,174] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPIIPSSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep005_0_20.npz +[2026-08-22 22:20:36,528] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:I>N +[2026-08-22 22:20:54,504] [INFO] [train_post.py:710] Survivor mutant: TDFKAEKGTTEDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo142_s20_ep007_0_20.npz +[2026-08-22 22:20:54,855] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:G>I +[2026-08-22 22:21:39,620] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=230K, U=1.223e8) +[2026-08-22 22:21:40,012] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:P>T +[2026-08-22 22:21:50,353] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.241e8) +[2026-08-22 22:21:50,353] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:S>Q;59:R>Q +[2026-08-22 22:21:50,741] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:V>Q +[2026-08-22 22:21:54,501] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 191/400 (T=202K, U=1.014e8) +[2026-08-22 22:21:54,937] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:V>R +[2026-08-22 22:22:25,081] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=200K, U=1.148e8) +[2026-08-22 22:22:25,092] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['34:T>S'] +[2026-08-22 22:22:34,249] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=203K, U=1.133e8) +[2026-08-22 22:22:34,610] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:D>I +[2026-08-22 22:23:19,577] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=217K, U=1.016e8) +[2026-08-22 22:23:19,582] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['56:P>T'] +[2026-08-22 22:23:40,877] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=238K, U=1.107e8) +[2026-08-22 22:23:50,044] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=210K, U=1.154e8) +[2026-08-22 22:23:50,060] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:A>M;38:R>M +[2026-08-22 22:23:50,418] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:G>R +[2026-08-22 22:23:57,017] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCNN (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep005_1_20.npz +[2026-08-22 22:23:57,374] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:K>R +[2026-08-22 22:24:11,020] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=182K, U=1.003e8) +[2026-08-22 22:24:11,344] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:24:11,366] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TDFKAEKGTTEDRDDKRGEE... (n_res=80) +[2026-08-22 22:24:11,717] [INFO] [pseudo_labels.py:75] 伪标签回流: 224 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1792 条） +[2026-08-22 22:24:54,197] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.519993662834167, 272.3377056121826, 0.0) +[2026-08-22 22:25:28,578] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.107736349105835, 262.4936029911041, 0.0) +[2026-08-22 22:26:00,696] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=196K, U=1.087e8) +[2026-08-22 22:26:01,177] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:V>R +[2026-08-22 22:26:06,069] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:26:06,444] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:S>K +[2026-08-22 22:26:19,133] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:26:25,135] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-22 22:26:46,733] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:26:46,733] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:S>A;22:P>A +[2026-08-22 22:26:47,108] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:S>A +[2026-08-22 22:26:55,825] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 256/400 (T=237K, U=1.041e8) +[2026-08-22 22:26:56,187] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:R>P +[2026-08-22 22:27:18,274] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.129475474357605, 272.485831618309, 0.0) +[2026-08-22 22:27:31,539] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:27:31,546] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:R>H +[2026-08-22 22:27:31,894] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 39:E>H +[2026-08-22 22:27:43,850] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.160e8) +[2026-08-22 22:27:43,851] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['19:V>R'] +[2026-08-22 22:27:43,910] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 19:V>R;80:A>R +[2026-08-22 22:27:43,910] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:A>M +[2026-08-22 22:27:59,328] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=216K, U=1.008e8) +[2026-08-22 22:27:59,334] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['34:S>K'] +[2026-08-22 22:27:59,715] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 19:P>K;64:T>K +[2026-08-22 22:28:01,865] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:28:01,878] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:K>S +[2026-08-22 22:28:01,878] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 13:K>S;34:T>S +[2026-08-22 22:28:01,878] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 14:G>S +[2026-08-22 22:28:29,599] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=181K, U=1.006e8) +[2026-08-22 22:28:29,960] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:K>P;32:T>I;33:V>C +[2026-08-22 22:28:33,287] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:28:33,734] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:T>A +[2026-08-22 22:28:40,523] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=184K, U=1.072e8) +[2026-08-22 22:28:40,524] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['21:S>A'] +[2026-08-22 22:28:40,536] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:V>A;35:V>A;36:G>A +[2026-08-22 22:28:40,536] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:P>A;38:P>A +[2026-08-22 22:28:40,911] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:R>H;11:R>H +[2026-08-22 22:28:56,144] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.055983781814575, 327.295446395874, 0.0) +[2026-08-22 22:29:21,928] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:29:53,220] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=207K, U=1.054e8) +[2026-08-22 22:29:53,224] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['19:P>K'] +[2026-08-22 22:29:53,233] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 26:D>K;34:S>K +[2026-08-22 22:29:53,603] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:V>K +[2026-08-22 22:29:57,099] [INFO] [train_post.py:710] Survivor mutant: PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTHTTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVYKPGA (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo117_s20_ep021_0_20.npz +[2026-08-22 22:29:57,133] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:T>H;39:E>H;50:D>G +[2026-08-22 22:29:57,484] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:A>P +[2026-08-22 22:30:11,542] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:30:11,938] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:R>S +[2026-08-22 22:30:18,177] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=189K, U=1.006e8) +[2026-08-22 22:30:18,569] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:G>T +[2026-08-22 22:30:36,296] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=191K, U=1.058e8) +[2026-08-22 22:30:36,297] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:S>D;22:P>A;23:S>A +[2026-08-22 22:30:36,673] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:K>A;36:G>A +[2026-08-22 22:30:36,968] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:30:37,364] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:S>A +[2026-08-22 22:30:41,802] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPPAARSPDKPPRVPSSICTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep005_2_20.npz +[2026-08-22 22:30:42,194] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:S>P +[2026-08-22 22:31:37,640] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=176K, U=1.121e8) +[2026-08-22 22:31:38,010] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:P>E;19:P>E;20:G>E +[2026-08-22 22:31:44,170] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=217K, U=1.146e8) +[2026-08-22 22:31:44,224] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 16:P>G;17:E>G;50:D>G +[2026-08-22 22:31:44,581] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:K>Q +[2026-08-22 22:31:58,252] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=228K, U=1.121e8) +[2026-08-22 22:31:58,291] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:R>Q;60:P>Q +[2026-08-22 22:31:58,691] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:R>Q +[2026-08-22 22:32:05,345] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.3942 +[2026-08-22 22:32:05,349] [INFO] [train_post.py:1185] [ep 20] alpha=0.983 buffer=680 | wt=GEAEVRVGTPPEKSKRSTDG | 12528s +[2026-08-22 22:32:05,869] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 22:32:10,586] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=188K, U=1.017e8) +[2026-08-22 22:32:10,967] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:V>R +[2026-08-22 22:32:11,737] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 22:32:14,822] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=222K, U=1.219e8) +[2026-08-22 22:32:20,640] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 288.89884528517723, 0.0) +[2026-08-22 22:32:42,656] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=202K, U=1.015e8) +[2026-08-22 22:32:42,661] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['36:G>A'] +[2026-08-22 22:32:43,060] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:R>A;8:V>A;80:T>A +[2026-08-22 22:33:04,957] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=240K, U=1.184e8) +[2026-08-22 22:33:05,286] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:33:05,317] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: MIDSVTDSKRKSGAVPKAAR... (n_res=80) +[2026-08-22 22:33:05,542] [INFO] [pseudo_labels.py:75] 伪标签回流: 226 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1808 条） +[2026-08-22 22:33:14,170] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=192K, U=1.022e8) +[2026-08-22 22:33:14,170] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['19:P>E', '20:G>E'] +[2026-08-22 22:33:14,175] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 34:S>K +[2026-08-22 22:33:14,540] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>K +[2026-08-22 22:33:35,236] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_09/denovo40_s20.cif +[2026-08-22 22:33:35,246] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: PVKVKEEDPKGPVSPKSERPKAPRPDTESG... n_res=80 +[2026-08-22 22:33:35,275] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 22:33:35,275] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 22:33:35,882] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:33:36,244] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:G>Y +[2026-08-22 22:33:46,605] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 211/400 (T=262K, U=1.007e8) +[2026-08-22 22:33:46,627] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['37:K>Q'] +[2026-08-22 22:33:46,670] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 38:T>H;40:T>H +[2026-08-22 22:33:46,670] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 16:P>R;17:E>R +[2026-08-22 22:33:47,735] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:33:48,165] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PDRRKTSSPAKDTVAPERDV... (n_res=80) +[2026-08-22 22:33:49,391] [INFO] [pseudo_labels.py:75] 伪标签回流: 226 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1808 条） +[2026-08-22 22:34:04,241] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=266K, U=1.038e8) +[2026-08-22 22:34:04,263] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:A>Q;67:D>Q;68:G>Q +[2026-08-22 22:34:26,081] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 139/400 (T=176K, U=1.012e8) +[2026-08-22 22:34:26,081] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['80:T>A'] +[2026-08-22 22:34:42,650] [INFO] [train_post.py:710] Survivor mutant: PAVAEPGPAARVKGKKAGRDVAAETKVTKDSASTPSVTTGDASDAEASTSESSSREDVASAAKTGKEGRTDVCDVGTKDS (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo45_s20_ep023_0_20.npz +[2026-08-22 22:34:43,008] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:34:43,028] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PAVAEPGPAARVKGKKAGRD... (n_res=80) +[2026-08-22 22:34:43,377] [INFO] [pseudo_labels.py:75] 伪标签回流: 227 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1816 条） +[2026-08-22 22:34:54,957] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.732416152954102, 330.0, 0.0) +[2026-08-22 22:35:12,470] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=231K, U=1.278e8) +[2026-08-22 22:35:12,852] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 25:A>E;26:D>K +[2026-08-22 22:35:21,726] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.377186298370361, 330.0, 0.0) +[2026-08-22 22:36:14,437] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:36:14,437] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:G>T +[2026-08-22 22:36:22,489] [WARNING] [train_post.py:1042] [ep 15] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 317.1209297180176, 0.0) +[2026-08-22 22:36:23,624] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 300/400 (T=289K, U=1.012e8) +[2026-08-22 22:36:23,661] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:G>K +[2026-08-22 22:36:24,014] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:E>G +[2026-08-22 22:36:30,240] [INFO] [train_post.py:841] Quick-check passed: U=-1414871.4 kcal/mol, initiating dual-path exploration +[2026-08-22 22:36:34,285] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:36:34,708] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:R>Q +[2026-08-22 22:36:50,778] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=186K, U=1.089e8) +[2026-08-22 22:37:01,376] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-22 22:37:11,488] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 305.74776589870453, 0.0) +[2026-08-22 22:37:38,357] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:37:38,814] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:V>H;62:G>T;63:G>T +[2026-08-22 22:38:09,933] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=212K, U=1.125e8) +[2026-08-22 22:38:09,933] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['59:R>Q'] +[2026-08-22 22:38:10,307] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:S>G;58:Q>G;59:R>G +[2026-08-22 22:38:14,359] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:38:14,725] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:A>T +[2026-08-22 22:38:27,130] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:38:27,476] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:V>C +[2026-08-22 22:38:42,520] [INFO] [train_post.py:710] Survivor mutant: TDFKAEKGTTGDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGRPRSAGDSVRDETTAPGVS (steps=20, Q=0.57, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo142_s20_ep008_0_20.npz +[2026-08-22 22:38:42,520] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 61:G>K;75:T>Y;76:A>E +[2026-08-22 22:38:42,871] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:R>G +[2026-08-22 22:39:21,859] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=216K, U=1.102e8) +[2026-08-22 22:39:21,873] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['62:G>T'] +[2026-08-22 22:39:34,730] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 123/400 (T=195K, U=1.155e8) +[2026-08-22 22:39:35,114] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:Q>S +[2026-08-22 22:39:39,372] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.267 +[2026-08-22 22:39:44,437] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=232K, U=1.017e8) +[2026-08-22 22:39:44,808] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:S>T +[2026-08-22 22:39:59,783] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.316331148147583, 263.09079146385193, 0.0) +[2026-08-22 22:40:24,977] [WARNING] [train_post.py:1042] [ep 22] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:40:40,845] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPIIPSSTCTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep006_0_20.npz +[2026-08-22 22:40:41,212] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:P>I +[2026-08-22 22:41:04,797] [INFO] [train_post.py:710] Survivor mutant: TDFKAEKGTTEDRDDKRGEEARSSGDPPKRGESKDRGGTETERDDKPPPRGARSPEETEDGGPRSAGDSVRDETTAPGVS (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo142_s20_ep008_1_20.npz +[2026-08-22 22:41:05,114] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:41:05,138] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TDFKAEKGTTGDRDDKRGEE... (n_res=80) +[2026-08-22 22:41:05,455] [INFO] [pseudo_labels.py:75] 伪标签回流: 230 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1840 条） +[2026-08-22 22:41:17,641] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:41:17,651] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 21:S>A;22:P>A;80:T>A +[2026-08-22 22:41:17,652] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:P>A;23:S>A +[2026-08-22 22:41:17,652] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:V>A;36:G>A +[2026-08-22 22:41:18,028] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:E>A +[2026-08-22 22:41:19,718] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=220K, U=1.006e8) +[2026-08-22 22:41:30,129] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:41:36,704] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:41:37,074] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:A>P +[2026-08-22 22:41:53,650] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=292K, U=1.064e8) +[2026-08-22 22:41:53,663] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['65:S>T'] +[2026-08-22 22:41:53,681] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:T>E;80:S>T +[2026-08-22 22:41:54,032] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:V>Q +[2026-08-22 22:42:09,156] [WARNING] [train_post.py:1042] [ep 16] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 324.60796070098877, 0.0) +[2026-08-22 22:42:45,916] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:42:46,297] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:S>C +[2026-08-22 22:43:02,363] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPIIISSTVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep006_1_20.npz +[2026-08-22 22:43:02,716] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:C>K;79:I>N +[2026-08-22 22:43:25,543] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:43:25,943] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:P>T +[2026-08-22 22:43:32,351] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 204/400 (T=257K, U=1.059e8) +[2026-08-22 22:43:40,754] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=260K, U=1.031e8) +[2026-08-22 22:43:40,762] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['29:A>P'] +[2026-08-22 22:43:41,344] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 35:D>G +[2026-08-22 22:43:46,801] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=184K, U=1.108e8) +[2026-08-22 22:43:46,818] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 35:V>A;36:G>A;37:E>A +[2026-08-22 22:43:46,818] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:P>A;23:S>A +[2026-08-22 22:43:46,818] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 22:P>A +[2026-08-22 22:43:47,193] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:R>Y;75:T>A +[2026-08-22 22:44:44,528] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=225K, U=1.060e8) +[2026-08-22 22:44:44,529] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['80:S>C'] +[2026-08-22 22:44:44,928] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:D>Q +[2026-08-22 22:45:09,035] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=216K, U=1.019e8) +[2026-08-22 22:45:09,434] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:S>H +[2026-08-22 22:45:11,948] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.012554168701172, 330.0, 0.0) +[2026-08-22 22:45:25,766] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=228K, U=1.081e8) +[2026-08-22 22:45:26,153] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:D>I +[2026-08-22 22:45:36,476] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=244K, U=1.140e8) +[2026-08-22 22:45:36,914] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:E>G +[2026-08-22 22:45:54,481] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=192K, U=1.100e8) +[2026-08-22 22:46:25,796] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:46:25,805] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:R>Q;60:P>Q +[2026-08-22 22:46:25,805] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:R>Q +[2026-08-22 22:46:26,211] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:P>Q +[2026-08-22 22:46:48,674] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=207K, U=1.061e8) +[2026-08-22 22:46:49,105] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:G>R +[2026-08-22 22:46:55,344] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 130/400 (T=200K, U=1.047e8) +[2026-08-22 22:46:55,772] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:K>H +[2026-08-22 22:47:05,325] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 287.1235761642456, 0.0) +[2026-08-22 22:47:11,363] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=239K, U=1.019e8) +[2026-08-22 22:47:57,523] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.219e8) +[2026-08-22 22:47:57,523] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['46:P>Q'] +[2026-08-22 22:48:11,364] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPIIPSSTVTIIVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep006_2_20.npz +[2026-08-22 22:48:11,721] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 31:S>I +[2026-08-22 22:48:14,587] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.948668196797371, 288.6742873340845, 0.0) +[2026-08-22 22:48:17,000] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:48:17,459] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:T>K +[2026-08-22 22:48:23,015] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 144/400 (T=211K, U=1.080e8) +[2026-08-22 22:48:23,040] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['37:K>H'] +[2026-08-22 22:48:30,766] [WARNING] [train_post.py:1042] [ep 23] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:48:32,466] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=182K, U=1.065e8) +[2026-08-22 22:49:15,569] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 330.0, 0.0) +[2026-08-22 22:49:17,287] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.364671349525452, 296.65481519699097, 0.0) +[2026-08-22 22:49:35,856] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:49:36,228] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:A>E;78:T>E +[2026-08-22 22:49:44,175] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:49:44,536] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:V>H +[2026-08-22 22:49:52,988] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 22:50:28,829] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:50:29,209] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:S>Q +[2026-08-22 22:50:31,005] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:50:31,377] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:R>G +[2026-08-22 22:50:41,218] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=226K, U=1.290e8) +[2026-08-22 22:50:41,627] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>K;64:T>K +[2026-08-22 22:50:46,997] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPIIPSITVTIDVPVKGPEDSKARERTAVVGTSVTGMPTTPQPDASPGASSRTCIN (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep006_3_20.npz +[2026-08-22 22:50:47,351] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:D>P;69:A>P +[2026-08-22 22:51:09,183] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:51:11,024] [WARNING] [train_post.py:1042] [ep 17] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.2722882628440857, 330.0, 0.0) +[2026-08-22 22:51:52,068] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.084e8) +[2026-08-22 22:51:52,438] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:K>S;52:V>S +[2026-08-22 22:52:07,542] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=216K, U=1.006e8) +[2026-08-22 22:52:07,943] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:S>Q +[2026-08-22 22:52:10,480] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 261/400 (T=265K, U=1.117e8) +[2026-08-22 22:52:10,894] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:A>S +[2026-08-22 22:52:16,987] [INFO] [train_post.py:1230] [ep 29] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 22:52:25,818] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:52:26,222] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:T>L +[2026-08-22 22:52:28,375] [WARNING] [train_post.py:1042] [ep 26] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.5503768920898438, 260.0, 0.0) +[2026-08-22 22:52:48,453] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 247/400 (T=262K, U=1.051e8) +[2026-08-22 22:52:48,457] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['62:R>G'] +[2026-08-22 22:52:48,851] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:G>I +[2026-08-22 22:52:55,198] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=249K, U=1.064e8) +[2026-08-22 22:52:55,555] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:T>Q;60:G>Q;61:M>R +[2026-08-22 22:53:01,371] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 280.0119239091873, 0.0) +[2026-08-22 22:53:06,314] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_01/denovo182_s20.cif +[2026-08-22 22:53:06,349] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: DPTKDTREEGPAERPKTRSVESPEESDDAK... n_res=80 +[2026-08-22 22:53:06,375] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 22:53:06,375] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 22:53:20,665] [INFO] [train_post.py:710] Survivor mutant: ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVKKEGAPVGDEKVVAPDEA (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo197_s20_ep010_0_20.npz +[2026-08-22 22:53:21,030] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:E>K +[2026-08-22 22:53:44,814] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:53:45,190] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:S>R +[2026-08-22 22:53:52,462] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.098e8) +[2026-08-22 22:53:52,463] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['57:S>Q'] +[2026-08-22 22:53:52,874] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:P>Q;52:P>Q;67:D>Q +[2026-08-22 22:54:16,404] [INFO] [train_post.py:710] Survivor mutant: PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPSSKDEKTHTTSSSREESKDSSSSPGASPRDGPRDKAGDGVGESVYKPGA (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo117_s20_ep023_0_20.npz +[2026-08-22 22:54:16,758] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:54:16,784] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: PDRRKTSSPAKDTVAPERDV... (n_res=80) +[2026-08-22 22:54:18,192] [INFO] [pseudo_labels.py:75] 伪标签回流: 235 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1880 条） +[2026-08-22 22:54:19,534] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:54:19,976] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:S>A;80:T>A +[2026-08-22 22:54:21,308] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=228K, U=1.064e8) +[2026-08-22 22:54:21,695] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:V>H +[2026-08-22 22:54:29,872] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=243K, U=1.005e8) +[2026-08-22 22:54:30,256] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:A>S;23:P>S +[2026-08-22 22:54:54,376] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=213K, U=1.023e8) +[2026-08-22 22:54:54,780] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 14:R>K;15:V>K +[2026-08-22 22:55:03,279] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 233/400 (T=253K, U=1.138e8) +[2026-08-22 22:55:03,631] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:T>F +[2026-08-22 22:55:20,695] [INFO] [train_post.py:710] Survivor mutant: MIDSVTDSKRKSGAVPKAARSPDKPPIIPSSTVTIDVPVKGPEDSKARERTAVVGTSVQQRPTTPQPDASPGASSRTCIN (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo20_s20_ep006_4_20.npz +[2026-08-22 22:55:21,012] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 22:55:21,044] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: MIDSVTDSKRKSGAVPKAAR... (n_res=80) +[2026-08-22 22:55:22,181] [INFO] [pseudo_labels.py:75] 伪标签回流: 236 条 -> ../data/data_efficiency/soup_rl/low/pseudo.tfrecord（加权后 1888 条） +[2026-08-22 22:55:36,345] [INFO] [train_post.py:841] Quick-check passed: U=-1306480.9 kcal/mol, initiating dual-path exploration +[2026-08-22 22:55:36,474] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=222K, U=1.043e8) +[2026-08-22 22:55:36,504] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['67:D>Q'] +[2026-08-22 22:55:36,522] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:S>Q;59:R>Q +[2026-08-22 22:56:15,736] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=245K, U=1.003e8) +[2026-08-22 22:56:15,737] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['58:V>H'] +[2026-08-22 22:56:16,829] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=201K, U=1.107e8) +[2026-08-22 22:56:17,196] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:S>A;22:P>A +[2026-08-22 22:56:21,961] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 242/400 (T=229K, U=1.060e8) +[2026-08-22 22:56:22,361] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 12:V>S +[2026-08-22 22:57:00,109] [WARNING] [train_post.py:1042] [ep 20] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:57:11,828] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=233K, U=1.054e8) +[2026-08-22 22:57:11,841] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['22:A>S'] +[2026-08-22 22:57:12,229] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:P>S;53:D>H +[2026-08-22 22:57:16,720] [INFO] [train_post.py:710] Survivor mutant: ASPADPTRETEADKKEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo197_s20_ep010_1_20.npz +[2026-08-22 22:57:17,113] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:E>N;48:A>N +[2026-08-22 22:57:19,382] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=224K, U=1.179e8) +[2026-08-22 22:57:19,389] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:R>G +[2026-08-22 22:57:35,497] [WARNING] [train_post.py:1042] [ep 18] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 22:58:02,794] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=183K, U=1.001e8) +[2026-08-22 22:58:02,795] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['12:V>S'] +[2026-08-22 22:58:03,218] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:A>T +[2026-08-22 22:58:15,120] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:58:15,121] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:R>Q +[2026-08-22 22:58:15,532] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:S>Q +[2026-08-22 22:58:15,880] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.222 +[2026-08-22 22:58:16,357] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=205K, U=1.008e8) +[2026-08-22 22:58:16,386] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['21:S>A'] +[2026-08-22 22:58:16,759] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:V>A;36:G>A +[2026-08-22 22:58:32,937] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 131/400 (T=182K, U=1.098e8) +[2026-08-22 22:58:33,317] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>K +[2026-08-22 22:58:41,227] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.946686029434204, 260.0, 0.0) +[2026-08-22 22:58:49,082] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:59:10,335] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=212K, U=1.072e8) +[2026-08-22 22:59:10,713] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:P>E;16:K>E;17:S>E +[2026-08-22 22:59:49,475] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=186K, U=1.188e8) +[2026-08-22 22:59:59,246] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 22:59:59,600] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:F>M +[2026-08-22 23:00:07,535] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=239K, U=1.105e8) +[2026-08-22 23:00:07,543] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['57:S>Q'] +[2026-08-22 23:00:08,248] [INFO] [train_post.py:1182] [ep 20] Head D Confidence loss: 0.2441 +[2026-08-22 23:00:08,248] [INFO] [train_post.py:1185] [ep 20] alpha=0.983 buffer=660 | wt=KATDDTSDSEVVTGASARAG | 11299s +[2026-08-22 23:00:08,968] [INFO] [train_post.py:1230] [ep 20] checkpoint -> ../data/data_efficiency/soup_rl/low/checkpoints/posttrain +[2026-08-22 23:00:15,326] [WARNING] [train_post.py:1042] [ep 19] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 330.0, 0.0) +[2026-08-22 23:00:16,197] [WARNING] [train_post.py:1042] [ep 21] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 23:00:43,563] [INFO] [train_post.py:710] Survivor mutant: ASPADPTRETEADRVEAPPGESKVADGDRGTAKSKSVSKGKKGTTTEAPEDRSDADTDAGGVKTEGAPVGDEKVVAPDEA (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo197_s20_ep010_2_20.npz +[2026-08-22 23:00:43,940] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>K;64:T>K +[2026-08-22 23:00:49,995] [INFO] [train_post.py:710] Survivor mutant: SRGDSTRVKRRDTPSKSEDRSPSAREGRSKRVSAVAEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET (steps=20, Q=0.55, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl/low/pseudo_labels/pseudo_soup_denovo128_s20_ep008_0_20.npz +[2026-08-22 23:00:50,380] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:P>A;36:G>A;37:E>A +[2026-08-22 23:01:07,758] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl/parents/low/shard_01/denovo1_s20.cif +[2026-08-22 23:01:07,783] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: TKSSKDTADPSAPSKPRKGGSESTDAPDKG... n_res=80 +[2026-08-22 23:01:07,796] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 23:01:07,797] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 23:01:09,760] [WARNING] [train_post.py:1042] [ep 24] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.50611114501953, 0.0) +[2026-08-22 23:01:10,620] [WARNING] [train_post.py:1042] [ep 27] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-22 23:01:16,824] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=226K, U=1.201e8) +[2026-08-22 23:01:17,197] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 21:K>S +[2026-08-22 23:01:29,897] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:01:30,323] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:P>Q +[2026-08-22 23:01:33,844] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:01:34,235] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:P>T;56:P>T +[2026-08-22 23:02:21,738] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:02:22,115] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:D>G +[2026-08-22 23:02:27,052] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:02:27,461] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 18:G>R +[2026-08-22 23:03:03,578] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 202/400 (T=222K, U=1.001e8) +[2026-08-22 23:03:03,578] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['22:P>A'] +[2026-08-22 23:03:03,961] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:V>A;35:V>A +[2026-08-22 23:03:06,571] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=202K, U=1.054e8) +[2026-08-22 23:03:06,996] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:T>K +[2026-08-22 23:03:09,424] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=205K, U=1.089e8) +[2026-08-22 23:03:09,861] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:A>E;51:D>E +[2026-08-22 23:03:11,888] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 307/400 (T=260K, U=1.233e8) +[2026-08-22 23:03:12,274] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:T>Q +[2026-08-22 23:03:21,605] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 270.9280225634575, 0.0) +[2026-08-22 23:03:22,086] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=226K, U=1.025e8) +[2026-08-22 23:03:22,495] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 67:D>Q +[2026-08-22 23:03:32,050] [INFO] [train_post.py:841] Quick-check passed: U=-1284515.0 kcal/mol, initiating dual-path exploration +[2026-08-22 23:03:47,312] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=222K, U=1.033e8) +[2026-08-22 23:03:47,349] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['56:P>T'] +[2026-08-22 23:03:47,747] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:P>R +[2026-08-22 23:03:58,558] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=242K, U=1.003e8) +[2026-08-22 23:03:58,571] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['50:D>G'] +[2026-08-22 23:03:58,599] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 16:P>R +[2026-08-22 23:03:58,599] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 50:D>G +[2026-08-22 23:04:06,593] [WARNING] [train_post.py:1042] [ep 25] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-22 23:04:36,210] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:04:36,568] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:T>I diff --git a/soup/full20/parents/high/posttrain_soup.yaml b/soup/full20/parents/high/posttrain_soup.yaml new file mode 100644 index 0000000000000000000000000000000000000000..6cb0b84a41441cf32218095fc18e44e0038cd33c --- /dev/null +++ b/soup/full20/parents/high/posttrain_soup.yaml @@ -0,0 +1,108 @@ +env: + env_abs_window: true + env_dT_clamp: 20.0 + env_dph_clamp: 2.0 + env_offset_clamp: true + env_offset_dim: 2 + env_ph_max: 10.0 + env_ph_min: 2.0 + env_temp_max: 330.0 + env_temp_min: 260.0 + episode_max_steps: 20 + force_clamp: 0.5 + force_dim: 16 + ionic_default: 0.0 + metric_dim: 5 + mutation_every: 20 + ph_max: 14.0 + ph_min: 0.0 + ph_rebuild_threshold: 0.05 + pressure: 1.0 + relax_iters: 50 + reward_ref: 100000 + strict_incomplete: true + temp_max: 400.0 + temp_min: 150.0 + tolerance: 2.0 + u_window: 10 +es: + conservation_external: '' + conservation_mask: false + conservation_threshold: 0.8 + crossover_rate: 0.5 + elites: 4 + fitness_survive_steps: 20 + freeze_backbone: true + generations: 50 + head_b_noise: 0.05 + head_c_noise: 0.05 + mutation_rate: 0.1 + n_mutations_per_candidate: + - 1 + - 3 + population: 8 + q_gate: 0.5 +post: + anchor_ph: 7.0 + anchor_temp: 298.0 + ckpt_dir: ../data/data_efficiency/soup_rl/high/checkpoints/posttrain + ckpt_every: 10 + conf_batch: 16 + conf_lr: 0.0001 + conf_train_interval: 10 + env_delta_T: 5.0 + env_delta_ph: 5 + finetune_batch_size: 16 + finetune_epochs: 1 + finetune_lr: 0.0001 + finetune_out: checkpoints/pretrain/finetuned.weights.h5 + log_dir: ../data/data_efficiency/soup_rl/high/runs/posttrain + log_every: 10 + max_episodes: 40 + max_seq_len: 150 + min_seq_len: 70 + no_survivor_abort: 15 + escape_step_threshold: 5 + escape_after: 3 + recovery_episodes: 4 + recovery_delta_ph: 1.0 + recovery_delta_T: 5.0 + nan_watchdog: true + path_a_threads: 2 + phase_map_dir: ../data/data_efficiency/soup_rl/high/phase_maps + phase_map_interval: 0 + phase_map_ph_range: + - 2.0 + - 11.0 + - 1.0 + phase_map_temp_range: + - 250.0 + - 350.0 + - 10.0 + pretrain_ckpt: checkpoints/pretrain/NONE_soup + pretrain_config: configs/pretrain.yaml + pretrain_tfrecord_dir: data/tfrecords + pseudo_label_dir: ../data/data_efficiency/soup_rl/high/pseudo_labels + pseudo_tfrecord_path: ../data/data_efficiency/soup_rl/high/pseudo.tfrecord + pseudo_weight_repeat: 8 + quick_check_steps: 20 +sac: + aa_dim: 20 + trace_layers: false + eager_update: false + batch_size: 32 + buffer_capacity: 300000 + discrete_position_dim: 256 + enable_mutation_head: true + gamma: 0.99 + gumbel_tau: 1.0 + hidden_dim: 256 + lr_actor: 0.0003 + lr_alpha: 0.0003 + lr_critic: 0.0003 + mutation_every: 20 + target_entropy_factor: 0.5 + tau: 0.005 + track_mutation_mask: true + u_ref: 100000 + update_every_steps: 20 diff --git a/soup/full20/parents/high/shard_00/denovo115_s20.cif b/soup/full20/parents/high/shard_00/denovo115_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0eb492f62f798f39d9fd3ef8e5472aa9881566be --- /dev/null +++ b/soup/full20/parents/high/shard_00/denovo115_s20.cif @@ -0,0 +1,617 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 22 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 23 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 24 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 25 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 26 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 35 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 40 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 41 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 42 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 43 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 44 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 49 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 50 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 51 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 56 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 57 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 58 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 59 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 64 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 65 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 66 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 67 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 68 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 69 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 70 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 75 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 80 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 81 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 82 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 87 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 88 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 89 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 90 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 95 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 100 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 101 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 102 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 107 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 108 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 109 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 110 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 115 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 116 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 125 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 126 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 127 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 128 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 129 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 130 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 131 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 136 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 137 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 138 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 139 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 140 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 145 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 146 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 151 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 152 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 153 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 158 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 159 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 160 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 161 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 162 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 163 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 164 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 169 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 170 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 171 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 172 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 173 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 174 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 175 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 176 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 177 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 178 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 179 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 180 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 185 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 186 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 187 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 192 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 193 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 194 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 195 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 196 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 197 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 198 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 199 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 200 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 205 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 206 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 211 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 212 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 213 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 214 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 215 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 216 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 221 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 222 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 223 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 224 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 225 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 230 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 231 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 232 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 237 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 238 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 239 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 240 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 245 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 246 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 247 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 252 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 253 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 254 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 255 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 256 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 261 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 262 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 263 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 268 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 269 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 270 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 275 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 276 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 277 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 278 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 279 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 284 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 285 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 286 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 287 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 288 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 289 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 290 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 291 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 292 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 293 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 294 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 295 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 296 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 297 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 298 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 299 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 300 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 301 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 302 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 303 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 304 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 305 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 306 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 307 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 308 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 309 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 310 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 311 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 312 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 313 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 314 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 315 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 316 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 317 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 318 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 319 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 320 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 321 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 322 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 323 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 324 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 329 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 330 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 331 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 332 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 333 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 334 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 335 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 336 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 337 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 338 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 339 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 340 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 345 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 346 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 347 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 348 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 349 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 354 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 355 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 356 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 357 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 358 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 363 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 364 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 365 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 366 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 367 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 368 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 369 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 370 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 371 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 372 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 373 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 374 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 375 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 376 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 377 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 378 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 379 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 380 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 381 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 382 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 383 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 384 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 385 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 386 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 387 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 392 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 393 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 394 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 399 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 400 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 401 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 402 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 403 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 404 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 405 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 406 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 407 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 408 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 409 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 410 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 411 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 412 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 413 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 414 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 415 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 416 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 417 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 418 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 419 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 420 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 421 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 422 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 423 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 424 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 425 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 426 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 427 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 428 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 429 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 430 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 431 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 432 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 433 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 434 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 435 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 444 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 445 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 446 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 447 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 448 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 449 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 450 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 451 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 452 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 453 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 454 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 455 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 456 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 457 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 458 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 459 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 460 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 461 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 462 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 463 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 464 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 465 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 466 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 467 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 468 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 473 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 474 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 475 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 476 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 481 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 482 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 483 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 488 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 489 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 490 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 491 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 492 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 493 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 494 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 499 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 500 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 501 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 502 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 507 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 508 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 509 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 510 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 511 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 512 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 513 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 514 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 515 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 516 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 517 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 518 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 519 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 520 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 521 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 522 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 523 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 524 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 525 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 526 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 527 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 528 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 529 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 530 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 531 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 532 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 533 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 534 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 535 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 536 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 537 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 538 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 539 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 540 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 541 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 542 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 547 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 548 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 549 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 550 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 551 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 552 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 553 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 554 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 555 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 556 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 557 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 558 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 559 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 560 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 561 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 562 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 563 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 564 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 565 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 566 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 567 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 568 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 569 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 570 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 571 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 572 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 573 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 574 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 575 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 576 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 577 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 578 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 579 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 580 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 581 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 582 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 583 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 584 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 589 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 590 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 591 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 592 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 593 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 594 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 595 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 600 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 601 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/high/shard_00/denovo122_s20.cif b/soup/full20/parents/high/shard_00/denovo122_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d1e6f902f6c795e346f871d25047464312846c4f --- /dev/null +++ b/soup/full20/parents/high/shard_00/denovo122_s20.cif @@ -0,0 +1,622 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 11 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 12 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 25 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 26 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 27 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 32 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 37 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 38 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 39 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 40 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 41 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 46 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 47 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 48 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 49 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 54 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 55 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 56 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 61 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 62 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 63 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 64 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 65 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 66 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 67 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 72 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 73 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 74 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 79 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 80 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 81 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 82 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 87 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 92 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 93 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 94 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 95 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 96 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 97 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 98 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 103 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 104 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 105 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 106 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 111 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 112 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 121 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 122 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 123 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 124 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 125 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 130 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 131 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 132 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 137 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 138 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 139 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 140 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 141 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 142 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 143 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 144 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 145 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 150 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 151 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 152 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 157 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 158 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 159 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 160 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 165 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 166 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 167 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 172 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 173 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 174 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 175 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 176 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 177 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 178 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 179 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 180 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 185 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 186 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 191 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 192 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 193 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 194 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 195 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 200 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 201 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 206 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 207 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 212 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 213 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 214 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 215 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 216 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 221 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 222 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 223 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 228 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 229 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 230 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 231 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 232 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 233 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 234 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 239 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 240 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 241 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 250 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 251 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 252 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 253 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 254 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 255 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 256 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 257 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 258 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 259 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 260 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 265 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 266 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 267 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 268 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 269 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 274 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 275 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 276 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 277 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 278 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 279 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 280 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 281 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 282 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 283 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 284 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 285 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 290 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 295 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 296 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 297 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 298 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 299 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 304 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 305 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 306 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 307 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 308 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 309 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 310 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 319 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 320 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 321 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 326 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 327 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 328 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 329 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 330 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 331 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 332 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 337 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 338 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 339 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 340 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 341 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 342 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 343 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 344 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 345 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 346 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 347 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 348 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 349 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 350 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 355 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 356 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 357 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 362 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 363 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 368 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 369 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 370 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 379 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 380 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 381 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 386 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 387 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 388 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 389 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 390 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 391 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 392 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 393 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 394 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 399 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 400 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 401 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 402 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 403 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 408 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 409 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 410 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 411 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 412 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 417 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 418 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 419 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 420 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 421 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 422 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 423 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 424 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 425 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 426 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 427 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 428 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 429 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 430 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 431 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 432 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 433 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 434 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 435 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 436 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 437 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 438 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 439 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 440 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 441 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 442 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 443 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 444 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 445 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 446 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 447 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 448 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 449 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 450 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 451 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 452 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 453 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 454 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 455 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 456 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 457 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 458 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 459 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 460 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 461 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 462 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 463 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 464 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 469 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 470 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 471 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 476 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 477 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 478 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 479 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 480 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 481 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 482 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 483 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 484 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 485 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 486 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 487 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 488 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 489 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 490 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 491 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 492 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 493 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 498 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 499 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 500 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 501 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 502 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 511 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 512 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 513 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 514 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 515 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 516 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 517 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 518 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 519 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 520 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 521 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 526 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 527 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 528 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 529 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 534 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 535 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 536 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 541 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 542 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 543 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 544 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 545 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 546 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 547 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 548 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 549 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 550 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 551 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 552 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 553 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 554 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 555 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 556 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 557 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 558 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 559 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 560 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 561 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 562 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 563 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 564 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 565 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 570 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 571 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 572 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 573 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 574 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 575 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 576 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 577 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 578 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 579 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 580 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 581 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 582 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 583 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 584 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 585 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 586 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 587 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 588 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 593 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 594 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 595 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 596 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 597 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 598 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 599 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 600 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 601 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 602 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 603 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 604 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 605 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 606 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/high/shard_00/denovo14_s20.cif b/soup/full20/parents/high/shard_00/denovo14_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a3fb59941b36e70cb2d5e0a8eff488b7dd739051 --- /dev/null +++ b/soup/full20/parents/high/shard_00/denovo14_s20.cif @@ -0,0 +1,615 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 13 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 14 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 15 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 16 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 17 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 18 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 19 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 24 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 25 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 26 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 31 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 36 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 41 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 46 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 47 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 48 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 49 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 50 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 55 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 56 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 57 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 62 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 63 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 64 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 65 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 66 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 71 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 72 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 73 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 78 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 79 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 84 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 85 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 86 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 87 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 92 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 93 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 94 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 99 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 104 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 105 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 106 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 111 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 112 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 113 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 118 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 119 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 120 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 125 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 126 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 127 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 128 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 129 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 130 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 131 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 136 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 137 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 138 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 139 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 140 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 145 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 150 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 151 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 152 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 153 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 154 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 155 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 156 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 161 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 162 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 167 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 168 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 169 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 170 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 171 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 172 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 173 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 174 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 175 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 176 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 177 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 178 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 179 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 180 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 181 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 190 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 191 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 192 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 193 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 194 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 195 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 196 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 197 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 198 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 199 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 200 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 201 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 202 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 203 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 204 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 205 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 206 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 211 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 212 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 213 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 218 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 219 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 220 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 221 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 222 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 223 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 224 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 229 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 230 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 239 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 240 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 241 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 242 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 243 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 248 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 249 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 254 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 255 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 256 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 257 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 258 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 259 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 260 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 261 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 262 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 263 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 264 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 265 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 266 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 267 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 272 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 273 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 274 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 275 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 276 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 281 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 282 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 283 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 288 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 289 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 290 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 291 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 292 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 297 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 298 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 299 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 304 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 309 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 310 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 311 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 312 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 317 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 318 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 319 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 324 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 325 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 326 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 327 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 328 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 329 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 330 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 335 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 336 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 337 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 342 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 343 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 344 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 345 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 346 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 351 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 352 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 353 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 354 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 355 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 356 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 357 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 358 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 359 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 360 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 361 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 362 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 363 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 368 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 369 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 370 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 375 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 376 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 381 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 386 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 387 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 388 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 389 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 390 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 399 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 400 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 401 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 406 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 407 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 408 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 409 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 410 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 411 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 412 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 413 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 414 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 415 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 416 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 417 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 418 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 419 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 420 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 421 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 422 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 423 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 424 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 425 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 426 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 427 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 432 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 433 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 434 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 435 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 440 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 441 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 442 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 443 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 444 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 445 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 446 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 447 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 448 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 453 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 454 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 455 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 456 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 457 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 458 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 459 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 460 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 461 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 462 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 463 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 464 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 465 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 466 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 471 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 472 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 473 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 478 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 479 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 480 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 481 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 482 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 483 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 484 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 485 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 486 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 487 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 488 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 489 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 490 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 491 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 492 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 493 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 494 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 495 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 496 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 497 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 498 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 499 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 500 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 501 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 502 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 503 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 504 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 505 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 506 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 507 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 508 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 509 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 510 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 511 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 512 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 513 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 514 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 515 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 516 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 517 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 518 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 519 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 520 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 521 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 522 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 523 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 524 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 525 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 530 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 531 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 532 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 533 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 534 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 535 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 536 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 541 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 542 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 543 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 544 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 545 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 546 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 547 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 548 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 549 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 550 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 551 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 552 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 553 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 554 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 555 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 556 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 557 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 558 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 563 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 564 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 565 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 566 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 567 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 568 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 569 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 570 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 571 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 572 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 573 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 574 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 575 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 576 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 577 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 578 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 579 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 580 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 581 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 582 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 583 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 584 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 585 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 586 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 587 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 588 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 589 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 590 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 591 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 592 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 593 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 594 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 595 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 596 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 597 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 598 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 599 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/high/shard_00/denovo150_s20.cif b/soup/full20/parents/high/shard_00/denovo150_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b0845eb6248ff7da0fce43757bfe724c11e8c55a --- /dev/null +++ b/soup/full20/parents/high/shard_00/denovo150_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 10 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 11 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 12 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 13 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 14 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 19 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 20 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 21 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 26 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 27 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 32 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 33 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 34 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 39 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 40 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 41 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 42 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 43 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 44 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 45 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 50 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 51 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 52 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 57 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 58 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 59 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 64 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 65 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 66 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 67 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 68 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 73 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 74 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 75 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 76 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 81 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 82 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 83 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 84 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 89 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 90 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 91 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 92 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 93 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 98 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 103 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 104 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 109 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 110 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 111 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 116 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 117 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 118 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 119 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 124 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 125 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 126 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 131 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 132 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 133 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 138 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 139 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 140 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 141 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 146 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 147 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 148 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 153 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 154 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 155 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 160 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 161 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 162 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 167 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 168 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 169 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 174 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 175 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 176 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 177 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 178 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 183 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 184 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 185 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 186 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 191 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 192 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 193 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 198 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 199 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 200 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 205 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 206 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 207 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 212 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 213 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 214 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 219 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 220 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 221 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 230 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 235 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 236 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 237 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 238 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 239 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 240 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 241 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 250 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 251 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 252 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 253 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 254 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 255 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 256 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 257 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 258 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 259 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 260 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 265 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 266 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 267 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 272 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 273 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 278 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 279 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 280 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 281 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 282 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 283 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 284 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 285 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 286 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 287 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 288 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 289 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 294 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 295 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 296 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 297 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 298 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 303 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 304 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 305 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 310 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 311 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 312 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 313 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 314 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 319 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 320 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 321 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 322 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 327 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 328 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 333 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 334 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 335 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 336 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 337 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 342 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 347 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 348 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 349 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 354 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 355 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 356 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 361 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 362 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 363 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 364 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 365 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 366 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 367 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 368 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 369 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 370 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 375 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 376 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 377 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 378 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 379 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 380 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 381 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 382 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 383 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 384 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 385 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 386 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 387 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 388 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 389 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 390 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 391 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 392 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 393 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 402 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 403 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 404 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 409 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 410 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 411 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 412 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 413 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 414 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 415 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 416 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 417 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 418 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 419 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 420 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 421 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 422 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 423 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 424 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 425 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 426 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 427 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 428 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 429 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 430 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 431 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 432 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 433 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 434 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 435 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 436 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 437 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 438 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 439 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 440 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 441 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 442 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 443 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 444 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 445 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 446 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 447 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 448 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 449 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 450 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 451 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 452 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 453 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 454 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 455 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 456 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 457 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 458 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 459 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 460 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 461 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 462 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 463 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 464 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 465 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 466 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 467 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 468 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 469 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 470 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 475 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 476 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 477 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 478 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 479 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 480 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 481 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 482 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 483 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 484 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 485 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 486 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 487 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 488 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 489 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 494 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 495 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 496 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 497 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 498 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 503 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 504 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 509 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 510 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 511 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 512 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 517 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 518 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 519 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 524 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 525 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 526 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 527 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 528 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 529 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 530 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 531 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 532 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 533 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 534 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 535 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 536 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 537 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 538 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 539 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 540 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 541 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 542 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 543 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 544 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 545 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 546 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 547 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 548 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 549 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 554 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 555 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 556 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 561 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 562 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 563 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 564 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 565 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 566 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 567 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 568 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 569 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 570 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 571 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 572 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 573 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 574 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 575 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 576 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 577 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/high/shard_00/denovo155_s20.cif b/soup/full20/parents/high/shard_00/denovo155_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..df3f033d8eb6485a1c6ca3a7bb2355090100f076 --- /dev/null +++ b/soup/full20/parents/high/shard_00/denovo155_s20.cif @@ -0,0 +1,585 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 11 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 12 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 13 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 14 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 15 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 20 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 21 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 22 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 23 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 28 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 29 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 30 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 31 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 32 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 37 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 38 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 39 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 44 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 45 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 46 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 47 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 52 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 57 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 58 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 59 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 64 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 65 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 66 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 71 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 72 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 73 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 74 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 75 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 80 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 81 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 82 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 87 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 88 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 89 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 98 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 99 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 104 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 105 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 106 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 111 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 112 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 113 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 114 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 115 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 120 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 121 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 122 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 123 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 124 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 125 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 126 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 135 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 136 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 137 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 142 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 143 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 148 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 149 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 150 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 155 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 156 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 157 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 162 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 163 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 164 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 165 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 166 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 167 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 168 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 173 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 174 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 175 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 176 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 177 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 178 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 179 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 184 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 185 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 186 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 187 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 188 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 197 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 198 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 199 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 200 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 201 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 202 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 203 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 204 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 205 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 206 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 207 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 208 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 209 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 210 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 211 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 212 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 213 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 214 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 223 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 224 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 225 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 230 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 231 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 232 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 233 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 238 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 239 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 240 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 245 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 246 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 247 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 252 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 261 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 262 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 263 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 264 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 265 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 266 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 267 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 272 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 273 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 274 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 275 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 276 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 281 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 282 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 283 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 284 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 285 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 290 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 291 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 292 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 297 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 298 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 299 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 304 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 309 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 310 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 311 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 316 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 317 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 318 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 323 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 324 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 325 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 330 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 331 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 332 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 333 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 334 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 335 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 336 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 337 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 338 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 339 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 340 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 341 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 342 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 347 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 348 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 349 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 350 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 351 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 352 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 353 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 354 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 355 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 360 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 361 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 362 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 363 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 364 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 365 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 366 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 367 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 368 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 373 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 374 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 375 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 380 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 381 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 382 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 387 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 392 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 393 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 394 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 399 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 400 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 401 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 402 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 403 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 404 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 405 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 406 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 407 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 408 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 409 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 410 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 415 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 416 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 417 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 418 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 419 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 420 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 421 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 422 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 423 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 424 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 425 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 426 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 427 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 428 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 429 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 430 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 431 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 432 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 433 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 434 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 435 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 436 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 437 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 438 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 439 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 440 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 441 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 442 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 447 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 448 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 449 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 454 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 455 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 456 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 457 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 458 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 463 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 464 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 465 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 470 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 471 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 472 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 473 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 474 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 475 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 476 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 477 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 478 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 479 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 480 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 481 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 482 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 483 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 484 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 485 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 486 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 487 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 488 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 489 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 490 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 491 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 492 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 493 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 494 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 495 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 496 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 501 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 502 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 503 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 504 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 505 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 506 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 507 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 508 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 509 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 510 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 511 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 512 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 513 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 514 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 515 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 516 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 517 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 518 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 519 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 520 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 525 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 526 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 527 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 528 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 533 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 534 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 535 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 536 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 537 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 538 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 539 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 540 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 545 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 550 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 551 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 552 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 553 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 554 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 555 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 556 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 557 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 558 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 559 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 560 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 561 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 562 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 563 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 564 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 565 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 566 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 567 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 568 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 569 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/high/shard_00/denovo170_s20.cif b/soup/full20/parents/high/shard_00/denovo170_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c2be5a139e5561b4cfae9dd12c0172f2cb68564b --- /dev/null +++ b/soup/full20/parents/high/shard_00/denovo170_s20.cif @@ -0,0 +1,627 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 11 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 12 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 13 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 18 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 19 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 24 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 25 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 26 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 27 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 28 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 37 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 42 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 43 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 44 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 45 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 46 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 51 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 52 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 53 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 58 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 59 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 60 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 65 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 66 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 67 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 72 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 73 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 74 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 75 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 76 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 81 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 82 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 83 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 84 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 89 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 90 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 91 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 92 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 93 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 98 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 99 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 100 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 101 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 102 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 107 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 108 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 113 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 114 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 115 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 120 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 121 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 122 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 123 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 124 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 125 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 126 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 131 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 132 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 133 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 138 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 139 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 140 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 141 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 142 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 147 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 148 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 149 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 150 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 151 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 156 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 157 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 158 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 159 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 160 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 161 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 162 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 167 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 168 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 169 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 174 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 175 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 176 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 177 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 178 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 183 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 184 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 185 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 186 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 187 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 192 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 193 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 194 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 195 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 196 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 197 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 198 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 199 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 200 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 201 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 202 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 203 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 204 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 205 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 206 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 207 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 208 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 209 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 214 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 215 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 216 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 217 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 218 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 219 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 220 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 221 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 222 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 227 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 236 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 237 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 238 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 239 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 240 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 241 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 242 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 247 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 252 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 253 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 254 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 259 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 260 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 261 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 262 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 263 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 264 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 265 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 266 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 267 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 268 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 269 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 270 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 271 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 272 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 273 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 274 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 275 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 276 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 277 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 278 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 279 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 280 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 281 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 282 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 283 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 284 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 285 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 286 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 287 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 288 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 289 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 290 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 291 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 292 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 293 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 294 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 295 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 296 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 297 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 298 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 299 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 300 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 301 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 302 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 303 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 304 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 305 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 306 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 311 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 312 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 313 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 314 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 315 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 316 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 317 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 322 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 323 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 324 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 329 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 330 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 331 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 332 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 333 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 334 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 335 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 336 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 337 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 338 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 339 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 340 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 341 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 342 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 343 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 344 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 349 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 354 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 355 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 356 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 357 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 358 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 363 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 364 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 365 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 366 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 367 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 368 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 369 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 370 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 371 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 372 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 373 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 374 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 375 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 376 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 377 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 378 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 379 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 380 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 381 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 382 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 383 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 384 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 385 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 386 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 387 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 388 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 389 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 390 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 391 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 392 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 393 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 394 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 395 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 396 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 397 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 398 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 399 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 400 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 401 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 402 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 403 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 404 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 405 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 406 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 407 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 408 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 409 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 410 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 411 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 412 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 413 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 414 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 415 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 416 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 417 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 418 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 419 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 420 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 421 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 422 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 423 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 424 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 425 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 426 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 427 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 428 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 429 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 430 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 431 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 432 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 433 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 434 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 435 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 436 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 437 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 438 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 443 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 444 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 445 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 446 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 447 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 448 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 449 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 450 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 451 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 452 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 453 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 454 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 455 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 456 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 457 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 458 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 459 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 460 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 461 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 462 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 463 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 464 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 465 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 466 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 467 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 468 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 469 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 470 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 471 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 472 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 473 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 474 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 475 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 476 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 477 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 478 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 479 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 480 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 481 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 482 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 483 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 484 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 485 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 486 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 487 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 488 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 489 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 490 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 491 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 492 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 493 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 494 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 495 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 496 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 497 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 498 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 499 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 500 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 501 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 502 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 503 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 504 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 505 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 506 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 507 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 508 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 509 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 510 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 511 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 512 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 513 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 514 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 515 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 516 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 517 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 518 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 519 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 520 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 521 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 522 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 523 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 524 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 525 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 526 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 527 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 528 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 529 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 530 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 531 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 532 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 533 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 534 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 535 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 536 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 537 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 538 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 539 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 540 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 541 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 542 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 543 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 544 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 545 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 546 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 547 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 548 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 549 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 550 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 551 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 552 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 553 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 554 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 555 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 556 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 557 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 558 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 559 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 560 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 561 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 562 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 563 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 564 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 565 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 566 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 567 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 568 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 569 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 570 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 571 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 572 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 573 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 574 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 575 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 576 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 577 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 578 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 579 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 580 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 581 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 582 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 583 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 584 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 585 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 586 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 587 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 588 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 589 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 590 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 591 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 592 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 593 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 594 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 595 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 596 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 597 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 598 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 599 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 600 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 601 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 602 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 603 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 604 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 605 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 606 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 607 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 608 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 609 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 610 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 611 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/high/shard_00/denovo193_s20.cif b/soup/full20/parents/high/shard_00/denovo193_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e3675223b9dd442f8f6241f9fe29a5e75aafa6b9 --- /dev/null +++ b/soup/full20/parents/high/shard_00/denovo193_s20.cif @@ -0,0 +1,579 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 12 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 13 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 14 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 15 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 16 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 17 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 18 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 23 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 24 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 25 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 26 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 31 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 32 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 33 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 38 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 39 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 40 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 49 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 50 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 51 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 56 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 57 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 58 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 63 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 64 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 65 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 70 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 71 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 72 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 73 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 78 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 79 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 80 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 81 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 82 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 87 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 88 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 89 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 90 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 91 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 96 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 97 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 98 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 99 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 100 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 105 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 106 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 107 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 108 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 109 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 110 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 111 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 116 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 117 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 118 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 119 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 120 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 125 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 126 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 127 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 128 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 129 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 130 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 131 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 132 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 133 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 134 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 135 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 136 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 137 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 142 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 143 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 144 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 145 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 146 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 147 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 148 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 149 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 150 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 151 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 152 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 153 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 154 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 155 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 156 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 157 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 158 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 159 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 160 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 161 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 162 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 163 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 164 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 173 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 174 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 179 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 180 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 185 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 186 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 187 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 188 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 189 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 190 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 191 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 192 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 193 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 198 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 199 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 200 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 201 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 202 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 207 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 208 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 217 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 218 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 219 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 220 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 221 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 222 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 223 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 224 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 225 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 226 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 227 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 228 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 233 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 234 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 235 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 240 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 241 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 242 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 251 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 252 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 253 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 258 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 259 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 260 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 261 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 266 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 267 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 272 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 273 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 278 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 279 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 280 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 281 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 282 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 283 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 284 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 285 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 286 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 287 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 288 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 289 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 294 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 295 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 296 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 297 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 298 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 299 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 300 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 301 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 302 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 303 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 308 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 309 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 310 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 311 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 316 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 317 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 318 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 319 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 320 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 329 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 330 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 331 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 332 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 333 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 334 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 335 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 340 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 341 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 342 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 343 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 344 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 345 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 346 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 347 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 348 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 349 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 350 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 351 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 352 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 353 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 354 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 355 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 356 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 357 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 358 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 359 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 360 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 361 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 362 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 363 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 364 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 365 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 366 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 367 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 368 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 369 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 370 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 371 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 372 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 373 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 374 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 375 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 376 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 377 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 378 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 379 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 380 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 381 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 382 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 383 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 384 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 385 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 386 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 387 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 388 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 389 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 390 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 391 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 392 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 393 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 394 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 395 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 396 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 397 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 398 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 399 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 400 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 401 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 402 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 407 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 408 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 409 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 410 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 411 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 412 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 413 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 414 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 415 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 416 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 417 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 418 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 419 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 420 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 421 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 422 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 423 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 424 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 425 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 426 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 427 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 428 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 429 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 430 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 431 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 432 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 433 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 434 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 435 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 436 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 437 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 438 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 439 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 440 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 441 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 442 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 443 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 444 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 445 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 446 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 451 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 452 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 453 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 454 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 455 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 456 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 457 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 458 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 459 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 460 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 461 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 462 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 463 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 464 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 465 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 466 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 467 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 468 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 469 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 470 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 471 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 472 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 473 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 474 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 475 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 476 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 477 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 478 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 479 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 480 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 481 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 482 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 483 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 488 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 489 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 490 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 491 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 492 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 493 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 494 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 495 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 496 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 497 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 498 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 503 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 504 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 505 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 506 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 507 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 512 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 517 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 518 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 519 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 524 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 525 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 526 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 527 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 528 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 533 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 534 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 535 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 536 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 537 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 538 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 539 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 540 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 541 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 542 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 543 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 544 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 545 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 546 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 547 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 548 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 549 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 550 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 551 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 552 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 553 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 554 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 555 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 556 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 557 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 562 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 563 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_00/denovo27_s20.cif b/soup/full20/parents/high/shard_00/denovo27_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..231a8bdd654daf79d964d4094b5d247686793e03 --- /dev/null +++ b/soup/full20/parents/high/shard_00/denovo27_s20.cif @@ -0,0 +1,582 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 20 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 21 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 22 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 31 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 32 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 33 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 34 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 35 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 40 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 41 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 46 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 47 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 48 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 49 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 54 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 55 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 56 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 57 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 58 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 63 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 64 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 65 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 70 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 71 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 72 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 77 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 78 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 79 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 84 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 85 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 86 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 87 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 88 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 89 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 94 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 95 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 96 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 97 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 98 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 103 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 104 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 105 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 110 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 111 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 112 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 113 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 118 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 119 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 120 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 125 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 126 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 127 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 128 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 129 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 130 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 131 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 132 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 133 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 134 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 135 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 136 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 137 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 138 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 143 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 144 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 145 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 150 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 151 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 152 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 153 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 154 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 155 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 156 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 157 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 158 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 159 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 160 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 161 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 162 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 163 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 164 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 165 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 166 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 167 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 168 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 169 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 170 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 171 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 172 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 173 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 174 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 175 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 180 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 181 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 182 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 187 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 188 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 189 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 190 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 191 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 192 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 193 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 194 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 195 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 196 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 197 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 198 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 199 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 200 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 201 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 202 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 203 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 204 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 205 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 206 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 207 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 208 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 209 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 210 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 211 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 212 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 213 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 214 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 215 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 216 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 217 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 218 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 219 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 220 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 221 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 222 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 223 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 224 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 225 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 226 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 227 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 228 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 229 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 230 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 231 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 232 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 233 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 234 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 235 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 236 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 237 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 238 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 239 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 240 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 241 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 242 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 243 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 244 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 245 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 246 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 247 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 248 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 249 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 250 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 251 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 252 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 253 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 254 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 255 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 256 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 257 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 258 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 259 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 260 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 261 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 262 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 263 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 264 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 265 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 266 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 267 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 268 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 269 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 270 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 271 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 272 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 273 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 274 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 275 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 276 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 277 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 278 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 279 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 280 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 281 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 282 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 283 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 284 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 285 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 286 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 287 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 288 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 289 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 290 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 291 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 292 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 293 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 294 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 295 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 296 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 297 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 298 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 299 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 300 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 301 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 302 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 303 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 304 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 305 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 306 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 307 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 308 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 309 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 310 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 311 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 312 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 313 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 314 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 315 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 316 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 317 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 318 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 319 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 320 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 321 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 322 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 323 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 324 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 329 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 330 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 331 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 336 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 337 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 338 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 339 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 340 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 341 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 342 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 343 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 344 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 345 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 346 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 347 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 348 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 349 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 350 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 351 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 352 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 353 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 354 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 355 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 356 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 357 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 358 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 359 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 360 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 361 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 362 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 363 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 364 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 365 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 366 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 367 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 368 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 369 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 370 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 371 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 372 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 373 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 374 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 375 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 376 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 377 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 378 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 379 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 380 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 381 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 382 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 383 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 384 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 385 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 386 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 387 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 388 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 389 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 390 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 391 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 392 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 393 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 394 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 395 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 396 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 397 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 398 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 399 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 400 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 401 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 402 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 403 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 404 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 405 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 406 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 407 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 408 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 409 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 410 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 411 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 412 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 413 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 414 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 415 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 416 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 417 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 418 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 419 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 420 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 421 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 422 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 423 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 424 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 425 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 426 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 427 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 428 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 429 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 430 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 431 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 432 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 433 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 434 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 435 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 436 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 437 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 438 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 439 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 440 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 441 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 442 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 443 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 444 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 449 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 450 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 451 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 452 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 453 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 458 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 459 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 460 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 461 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 462 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 463 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 464 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 465 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 466 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 467 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 468 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 469 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 470 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 471 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 472 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 473 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 474 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 475 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 476 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 477 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 478 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 479 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 480 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 481 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 482 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 483 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 484 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 485 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 486 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 487 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 488 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 489 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 490 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 491 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 492 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 493 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 494 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 495 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 500 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 501 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 502 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 503 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 504 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 505 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 506 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 507 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 508 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 509 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 510 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 511 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 512 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 513 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 514 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 515 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 516 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 517 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 518 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 519 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 520 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 521 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 522 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 523 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 524 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 525 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 526 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 527 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 528 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 529 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 530 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 531 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 532 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 533 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 534 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 535 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 536 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 537 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 538 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 543 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 544 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 545 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 546 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 547 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 548 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 549 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 550 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 551 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 552 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 553 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 554 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 555 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 556 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 557 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 558 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 559 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 560 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 561 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 562 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 563 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 564 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 565 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 566 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_00/denovo78_s20.cif b/soup/full20/parents/high/shard_00/denovo78_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ea105dbee24547f19450d3f80816e13437cd4a01 --- /dev/null +++ b/soup/full20/parents/high/shard_00/denovo78_s20.cif @@ -0,0 +1,578 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 13 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 14 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 15 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 20 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 21 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 40 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 41 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 42 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 43 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 48 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 49 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 50 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 51 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 52 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 53 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 54 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 59 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 60 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 65 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 66 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 67 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 80 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 81 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 82 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 83 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 84 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 89 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 90 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 91 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 92 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 93 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 98 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 99 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 104 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 105 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 106 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 107 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 108 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 113 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 114 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 115 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 116 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 117 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 118 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 119 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 124 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 125 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 126 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 131 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 132 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 133 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 134 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 135 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 136 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 137 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 142 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 143 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 144 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 145 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 146 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 151 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 152 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 153 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 158 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 159 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 160 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 161 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 166 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 167 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 168 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 169 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 170 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 171 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 172 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 173 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 174 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 175 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 180 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 181 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 182 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 183 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 184 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 189 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 190 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 191 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 192 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 193 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 194 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 195 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 200 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 201 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 202 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 203 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 204 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 205 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 206 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 207 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 208 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 209 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 214 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 215 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 216 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 217 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 222 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 223 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 224 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 225 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 226 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 227 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 228 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 229 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 230 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 231 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 236 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 237 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 238 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 239 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 240 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 241 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 242 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 243 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 244 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 245 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 246 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 247 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 248 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 249 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 254 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 255 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 256 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 257 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 258 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 263 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 264 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 265 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 266 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 267 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 272 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 273 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 274 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 275 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 276 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 277 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 278 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 279 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 280 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 281 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 282 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 283 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 284 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 285 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 286 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 287 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 288 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 289 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 294 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 295 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 296 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 297 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 298 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 299 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 300 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 301 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 302 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 303 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 304 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 305 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 306 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 307 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 308 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 309 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 310 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 311 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 316 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 317 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 318 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 319 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 320 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 321 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 322 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 327 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 328 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 329 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 330 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 331 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 332 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 333 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 338 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 339 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 340 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 341 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 342 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 343 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 344 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 349 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 350 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 351 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 352 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 353 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 354 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 355 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 356 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 357 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 358 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 359 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 360 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 365 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 370 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 375 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 376 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 377 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 378 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 379 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 380 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 381 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 382 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 383 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 384 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 385 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 386 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 387 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 388 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 389 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 390 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 391 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 392 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 393 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 394 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 395 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 396 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 397 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 398 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 399 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 400 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 401 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 402 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 407 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 408 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 409 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 410 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 411 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 412 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 413 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 414 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 415 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 416 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 417 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 418 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 419 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 420 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 421 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 422 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 423 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 424 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 425 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 426 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 427 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 428 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 429 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 430 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 431 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 436 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 437 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 438 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 443 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 444 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 449 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 450 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 451 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 452 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 453 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 454 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 455 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 456 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 457 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 458 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 459 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 464 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 465 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 466 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 467 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 468 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 469 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 470 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 471 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 472 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 473 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 474 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 475 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 476 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 477 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 478 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 479 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 480 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 481 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 482 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 483 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 484 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 485 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 486 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 487 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 488 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 489 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 490 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 491 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 492 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 493 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 494 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 495 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 496 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 497 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 498 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 503 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 504 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 505 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 506 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 507 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 508 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 509 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 510 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 511 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 512 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 517 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 518 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 519 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 524 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 525 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 526 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 527 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 528 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 529 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 530 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 531 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 532 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 533 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 534 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 535 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 536 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 537 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 538 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 539 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 540 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 541 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 542 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 543 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 544 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 545 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 546 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 547 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 548 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 549 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 550 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 551 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 552 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 553 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 554 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 555 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 556 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 557 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 562 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_00/denovo87_s20.cif b/soup/full20/parents/high/shard_00/denovo87_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..18c36b3cbb9bf304f91fb77d018b4d4c0e709de4 --- /dev/null +++ b/soup/full20/parents/high/shard_00/denovo87_s20.cif @@ -0,0 +1,603 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 31 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 32 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 33 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 34 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 35 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 40 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 41 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 42 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 43 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 44 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 45 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 46 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 51 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 56 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 61 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 62 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 63 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 68 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 69 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 70 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 71 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 72 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 77 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 78 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 79 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 84 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 85 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 86 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 91 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 92 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 93 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 94 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 95 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 100 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 101 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 102 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 103 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 108 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 109 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 110 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 111 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 116 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 117 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 118 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 123 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 124 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 125 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 126 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 127 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 132 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 133 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 134 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 135 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 136 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 141 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 142 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 143 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 144 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 145 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 146 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 147 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 152 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 157 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 158 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 159 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 160 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 161 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 162 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 163 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 164 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 165 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 166 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 167 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 176 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 181 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 182 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 183 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 184 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 185 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 186 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 187 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 200 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 201 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 202 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 203 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 204 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 205 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 206 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 207 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 208 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 213 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 214 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 215 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 216 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 217 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 218 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 219 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 220 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 221 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 222 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 223 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 224 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 225 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 226 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 227 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 228 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 229 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 230 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 231 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 232 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 233 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 238 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 239 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 240 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 245 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 246 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 247 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 252 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 253 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 254 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 259 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 260 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 261 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 262 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 263 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 264 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 265 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 270 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 271 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 272 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 273 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 274 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 279 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 280 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 281 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 286 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 291 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 292 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 293 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 298 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 299 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 300 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 301 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 302 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 303 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 304 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 305 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 306 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 307 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 308 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 309 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 310 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 311 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 312 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 313 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 314 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 315 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 316 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 317 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 318 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 319 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 320 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 321 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 322 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 323 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 324 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 325 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 326 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 327 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 328 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 329 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 330 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 331 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 332 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 337 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 342 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 343 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 344 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 349 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 350 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 351 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 352 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 353 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 354 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 355 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 356 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 357 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 358 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 359 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 364 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 365 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 366 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 367 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 368 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 369 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 370 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 371 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 372 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 373 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 374 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 379 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 380 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 381 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 382 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 383 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 384 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 385 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 386 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 387 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 388 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 389 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 390 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 391 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 392 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 393 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 394 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 395 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 396 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 397 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 398 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 399 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 400 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 401 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 402 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 403 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 404 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 405 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 406 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 407 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 408 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 409 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 410 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 411 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 412 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 413 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 414 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 415 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 416 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 417 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 418 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 419 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 420 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 421 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 422 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 423 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 424 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 425 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 426 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 427 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 428 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 429 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 430 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 431 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 432 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 433 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 434 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 435 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 436 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 437 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 438 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 439 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 440 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 441 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 442 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 443 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 444 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 445 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 446 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 447 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 448 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 449 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 450 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 451 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 452 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 453 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 454 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 455 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 456 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 457 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 458 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 459 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 460 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 461 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 462 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 463 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 464 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 465 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 466 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 467 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 468 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 469 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 470 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 471 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 472 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 473 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 474 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 475 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 476 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 477 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 482 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 483 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 484 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 489 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 490 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 491 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 492 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 493 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 494 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 495 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 496 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 497 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 498 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 499 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 500 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 501 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 502 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 507 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 508 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 509 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 510 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 511 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 512 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 513 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 514 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 515 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 516 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 517 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 518 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 519 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 520 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 521 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 522 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 523 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 524 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 525 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 526 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 527 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 528 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 529 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 530 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 531 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 532 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 533 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 534 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 535 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 536 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 537 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 538 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 539 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 544 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 545 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 546 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 547 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 548 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 549 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 550 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 551 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 552 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 553 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 554 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 555 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 556 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 557 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 558 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 559 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 560 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 561 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 562 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 563 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 564 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 565 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 566 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 567 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 568 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 569 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 570 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 571 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 572 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 573 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 574 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 575 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 576 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 577 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 578 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 579 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 580 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 581 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 582 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 583 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 584 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 585 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 586 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 587 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/high/shard_01/denovo103_s20.cif b/soup/full20/parents/high/shard_01/denovo103_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..93d78c1ad308274b598f401fe2b18a4be5e12fec --- /dev/null +++ b/soup/full20/parents/high/shard_01/denovo103_s20.cif @@ -0,0 +1,583 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 11 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 12 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 13 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 14 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 15 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 20 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 21 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 22 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 23 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 28 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 29 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 30 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 31 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 32 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 33 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 34 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 39 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 40 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 41 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 42 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 47 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 48 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 49 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 50 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 51 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 52 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 53 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 54 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 55 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 56 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 57 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 58 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 59 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 64 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 65 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 66 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 71 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 72 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 73 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 74 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 75 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 76 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 77 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 78 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 79 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 80 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 81 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 82 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 83 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 84 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 89 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 90 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 91 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 92 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 93 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 94 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 95 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 96 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 97 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 98 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 99 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 100 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 101 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 102 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 103 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 104 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 105 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 106 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 107 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 112 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 113 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 114 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 115 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 116 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 117 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 118 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 119 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 120 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 121 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 122 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 123 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 124 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 125 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 126 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 127 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 128 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 129 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 130 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 131 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 132 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 133 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 134 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 139 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 140 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 141 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 142 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 143 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 144 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 145 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 146 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 147 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 148 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 149 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 150 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 151 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 152 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 157 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 158 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 159 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 160 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 161 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 162 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 163 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 164 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 169 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 170 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 171 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 176 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 177 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 178 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 179 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 184 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 185 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 186 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 187 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 188 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 189 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 190 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 191 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 192 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 193 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 194 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 195 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 196 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 197 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 198 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 199 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 200 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 205 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 206 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 207 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 212 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 217 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 222 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 223 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 224 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 225 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 226 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 227 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 228 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 229 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 230 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 231 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 232 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 233 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 234 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 235 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 236 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 237 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 238 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 239 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 240 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 241 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 242 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 243 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 244 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 245 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 246 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 247 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 248 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 249 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 250 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 251 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 252 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 253 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 254 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 255 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 256 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 257 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 258 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 259 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 260 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 261 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 262 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 263 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 264 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 265 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 266 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 267 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 268 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 269 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 270 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 271 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 272 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 273 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 274 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 275 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 276 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 277 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 278 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 279 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 280 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 281 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 282 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 283 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 284 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 285 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 290 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 291 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 292 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 293 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 294 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 295 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 296 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 297 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 298 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 299 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 300 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 301 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 302 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 303 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 304 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 305 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 310 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 311 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 312 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 313 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 314 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 315 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 316 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 317 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 318 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 319 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 320 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 321 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 322 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 323 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 324 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 325 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 326 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 327 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 328 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 329 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 330 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 331 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 332 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 333 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 334 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 335 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 336 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 337 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 338 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 339 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 340 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 341 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 342 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 343 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 344 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 345 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 346 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 347 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 348 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 349 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 350 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 351 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 352 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 353 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 354 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 355 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 356 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 357 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 358 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 359 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 360 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 361 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 362 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 363 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 364 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 365 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 366 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 371 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 372 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 373 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 374 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 375 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 380 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 381 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 382 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 383 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 384 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 385 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 386 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 387 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 388 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 389 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 390 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 391 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 392 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 393 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 394 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 395 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 396 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 397 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 398 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 399 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 404 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 405 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 406 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 407 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 408 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 409 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 410 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 411 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 412 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 413 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 414 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 415 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 416 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 417 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 418 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 419 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 420 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 421 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 422 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 423 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 424 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 425 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 426 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 431 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 432 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 433 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 434 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 435 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 436 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 437 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 438 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 439 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 440 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 441 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 442 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 447 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 448 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 449 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 450 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 451 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 452 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 453 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 454 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 455 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 456 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 457 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 458 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 459 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 460 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 461 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 462 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 463 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 464 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 465 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 466 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 467 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 468 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 469 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 470 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 471 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 472 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 473 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 474 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 475 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 476 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 477 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 478 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 479 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 480 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 481 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 482 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 483 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 484 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 485 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 486 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 487 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 492 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 493 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 494 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 495 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 496 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 497 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 498 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 503 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 504 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 505 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 506 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 507 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 512 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 513 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 514 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 515 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 516 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 517 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 518 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 519 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 520 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 521 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 522 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 523 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 524 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 525 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 526 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 527 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 528 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 529 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 530 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 531 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 532 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 533 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 534 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 535 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 536 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 537 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 538 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 539 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 540 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 541 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 542 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 543 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 544 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 545 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 546 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 547 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 552 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 553 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 554 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 555 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 556 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 557 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 558 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 559 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 560 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 561 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 562 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 563 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 564 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 565 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 566 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 567 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_01/denovo107_s20.cif b/soup/full20/parents/high/shard_01/denovo107_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..acfd65d1e47d6e6aa1001b0abbbb22f3558d43e1 --- /dev/null +++ b/soup/full20/parents/high/shard_01/denovo107_s20.cif @@ -0,0 +1,621 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 17 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 18 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 19 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 20 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 21 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 26 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 27 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 36 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 37 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 38 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 39 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 44 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 45 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 46 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 47 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 48 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 49 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 50 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 55 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 56 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 57 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 62 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 63 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 64 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 65 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 78 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 79 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 80 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 85 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 86 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 87 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 88 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 89 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 90 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 91 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 92 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 93 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 94 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 95 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 96 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 101 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 102 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 103 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 108 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 109 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 110 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 111 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 112 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 117 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 118 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 123 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 128 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 129 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 130 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 131 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 132 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 133 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 134 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 139 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 140 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 141 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 146 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 147 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 148 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 149 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 150 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 151 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 152 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 153 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 154 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 155 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 156 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 161 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 162 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 163 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 164 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 165 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 166 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 167 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 168 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 169 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 174 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 175 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 176 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 177 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 178 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 183 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 184 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 185 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 186 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 187 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 188 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 189 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 190 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 191 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 192 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 193 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 194 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 195 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 200 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 201 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 202 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 203 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 204 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 205 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 206 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 207 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 208 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 209 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 210 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 211 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 212 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 213 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 218 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 219 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 220 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 225 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 226 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 227 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 228 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 229 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 234 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 235 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 236 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 237 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 238 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 239 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 240 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 241 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 242 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 243 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 244 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 245 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 246 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 247 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 248 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 249 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 250 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 251 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 252 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 253 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 254 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 255 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 256 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 257 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 258 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 259 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 260 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 265 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 266 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 267 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 268 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 269 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 274 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 275 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 276 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 277 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 278 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 283 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 284 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 285 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 286 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 287 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 292 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 293 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 294 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 295 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 296 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 297 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 298 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 299 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 300 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 305 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 306 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 307 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 308 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 309 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 314 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 319 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 320 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 321 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 322 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 323 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 328 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 329 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 330 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 331 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 332 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 333 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 334 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 335 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 336 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 337 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 338 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 339 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 340 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 341 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 342 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 343 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 344 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 345 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 346 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 347 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 348 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 353 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 354 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 355 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 360 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 361 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 362 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 363 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 364 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 365 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 366 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 367 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 368 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 369 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 370 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 371 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 372 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 373 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 374 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 375 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 376 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 377 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 378 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 379 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 380 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 381 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 382 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 383 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 384 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 385 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 386 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 387 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 388 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 389 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 390 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 391 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 392 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 393 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 394 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 395 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 396 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 397 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 398 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 399 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 400 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 401 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 402 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 403 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 404 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 405 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 406 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 407 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 408 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 409 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 410 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 411 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 412 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 413 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 414 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 415 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 420 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 421 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 422 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 423 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 424 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 425 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 426 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 427 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 428 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 429 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 430 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 431 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 432 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 433 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 434 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 435 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 440 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 441 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 442 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 443 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 444 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 445 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 446 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 447 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 448 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 449 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 450 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 451 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 452 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 453 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 454 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 455 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 456 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 457 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 458 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 459 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 460 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 461 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 462 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 463 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 464 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 465 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 466 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 467 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 468 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 469 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 470 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 471 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 472 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 473 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 474 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 475 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 476 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 477 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 478 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 479 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 480 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 481 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 482 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 483 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 484 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 485 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 486 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 487 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 488 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 489 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 490 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 491 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 492 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 493 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 494 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 495 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 496 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 497 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 498 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 499 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 500 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 501 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 502 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 503 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 504 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 505 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 506 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 507 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 508 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 509 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 510 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 511 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 512 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 513 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 514 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 515 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 516 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 517 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 518 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 519 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 520 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 521 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 522 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 523 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 524 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 525 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 526 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 527 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 528 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 529 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 530 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 531 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 532 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 533 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 534 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 535 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 536 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 537 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 538 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 539 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 540 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 541 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 542 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 543 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 544 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 545 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 550 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 551 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 552 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 553 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 554 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 555 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 556 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 557 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 558 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 559 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 560 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 561 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 562 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 563 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 564 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 565 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 570 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 571 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 576 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 577 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 578 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 579 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 580 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 585 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 586 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 587 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 588 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 593 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 594 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 595 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 600 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 601 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 602 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 603 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 604 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 605 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_01/denovo157_s20.cif b/soup/full20/parents/high/shard_01/denovo157_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..720a1f44bb804f876b4e01cc4b816202b6ca53fb --- /dev/null +++ b/soup/full20/parents/high/shard_01/denovo157_s20.cif @@ -0,0 +1,566 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 25 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 26 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 27 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 36 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 41 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 42 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 47 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 48 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 49 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 50 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 51 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 56 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 57 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 58 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 59 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 60 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 61 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 62 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 63 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 64 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 65 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 66 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 67 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 68 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 69 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 70 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 71 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 72 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 73 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 74 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 75 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 76 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 77 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 78 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 79 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 80 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 81 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 82 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 83 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 84 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 85 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 86 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 87 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 88 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 89 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 90 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 91 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 92 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 93 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 94 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 95 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 96 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 97 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 98 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 99 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 100 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 101 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 102 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 103 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 104 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 105 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 106 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 107 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 108 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 109 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 110 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 111 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 112 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 113 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 114 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 115 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 116 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 117 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 118 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 119 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 120 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 121 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 122 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 123 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 124 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 125 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 126 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 127 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 128 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 129 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 130 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 131 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 132 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 133 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 134 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 135 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 136 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 137 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 138 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 139 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 140 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 141 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 142 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 143 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 144 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 145 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 146 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 147 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 148 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 149 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 150 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 151 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 152 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 153 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 154 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 155 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 156 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 157 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 158 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 159 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 160 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 161 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 162 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 163 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 164 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 165 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 166 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 167 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 168 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 169 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 170 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 171 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 172 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 173 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 174 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 175 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 176 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 177 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 178 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 179 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 180 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 181 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 182 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 183 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 184 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 185 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 186 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 187 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 188 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 189 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 190 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 191 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 192 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 193 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 194 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 195 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 196 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 197 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 198 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 199 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 200 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 201 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 202 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 203 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 204 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 205 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 206 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 207 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 208 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 209 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 210 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 211 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 212 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 213 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 214 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 215 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 216 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 217 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 218 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 219 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 220 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 221 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 222 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 227 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 228 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 229 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 230 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 231 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 232 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 233 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 234 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 235 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 236 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 237 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 238 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 239 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 240 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 241 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 242 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 243 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 244 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 245 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 246 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 247 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 248 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 249 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 250 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 251 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 252 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 253 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 254 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 255 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 256 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 257 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 258 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 259 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 260 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 261 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 262 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 263 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 264 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 265 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 266 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 267 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 268 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 269 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 270 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 271 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 272 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 273 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 274 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 275 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 276 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 277 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 278 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 279 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 280 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 281 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 282 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 283 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 284 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 285 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 286 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 287 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 288 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 289 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 290 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 291 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 292 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 293 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 294 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 295 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 296 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 297 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 298 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 299 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 300 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 301 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 302 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 303 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 304 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 305 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 306 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 307 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 308 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 309 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 310 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 311 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 312 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 313 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 314 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 315 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 316 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 317 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 318 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 319 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 320 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 321 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 322 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 323 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 324 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 325 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 326 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 327 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 328 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 329 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 330 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 331 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 332 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 333 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 334 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 335 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 336 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 337 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 338 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 339 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 340 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 341 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 342 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 343 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 344 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 345 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 346 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 347 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 348 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 349 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 350 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 351 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 352 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 353 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 354 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 355 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 356 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 357 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 358 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 359 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 360 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 361 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 362 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 363 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 364 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 365 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 366 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 367 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 368 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 369 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 370 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 371 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 372 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 373 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 374 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 375 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 376 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 377 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 378 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 379 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 380 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 381 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 382 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 383 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 384 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 385 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 386 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 387 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 388 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 389 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 390 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 391 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 392 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 393 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 394 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 395 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 396 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 397 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 398 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 399 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 400 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 401 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 402 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 403 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 404 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 405 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 406 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 407 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 408 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 409 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 410 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 411 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 412 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 413 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 414 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 415 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 416 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 417 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 418 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 419 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 420 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 421 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 422 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 423 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 424 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 425 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 426 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 427 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 428 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 429 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 430 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 431 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 432 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 433 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 434 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 435 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 436 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 437 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 438 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 439 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 440 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 441 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 442 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 443 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 444 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 445 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 446 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 447 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 448 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 449 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 450 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 451 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 452 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 453 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 454 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 455 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 456 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 457 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 458 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 459 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 460 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 461 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 462 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 463 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 464 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 465 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 466 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 467 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 468 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 469 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 470 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 471 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 472 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 473 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 474 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 475 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 476 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 477 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 478 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 479 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 480 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 481 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 482 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 483 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 484 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 485 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 486 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 487 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 488 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 489 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 490 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 491 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 492 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 493 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 494 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 495 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 496 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 497 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 498 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 499 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 500 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 501 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 502 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 503 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 504 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 505 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 506 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 507 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 508 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 509 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 510 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 511 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 512 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 513 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 514 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 515 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 516 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 517 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 518 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 519 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 520 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 521 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 522 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 523 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 524 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 525 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 526 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 527 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 528 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 529 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 530 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 531 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 532 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 533 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 534 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 535 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 536 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 537 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 538 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 539 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 540 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 541 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 542 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 543 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 544 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 545 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 546 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 547 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 548 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 549 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 550 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_01/denovo16_s20.cif b/soup/full20/parents/high/shard_01/denovo16_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..af802ef63483ad447f71f10bbd245cfde6f9023d --- /dev/null +++ b/soup/full20/parents/high/shard_01/denovo16_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 17 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 18 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 19 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 20 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 21 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 26 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 27 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 28 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 33 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 34 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 35 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 36 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 37 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 42 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 43 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 44 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 45 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 46 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 47 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 48 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 49 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 50 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 51 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 52 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 53 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 54 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 55 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 56 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 57 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 58 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 59 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 60 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 61 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 62 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 63 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 64 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 65 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 66 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 67 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 68 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 69 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 70 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 71 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 72 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 73 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 74 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 75 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 76 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 77 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 78 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 79 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 80 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 81 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 82 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 87 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 88 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 89 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 90 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 91 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 92 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 93 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 94 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 95 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 96 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 97 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 98 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 99 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 100 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 101 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 102 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 103 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 104 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 105 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 106 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 107 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 108 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 109 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 110 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 111 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 112 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 113 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 114 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 115 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 116 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 117 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 118 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 119 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 120 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 121 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 130 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 131 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 136 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 137 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 138 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 139 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 144 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 145 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 146 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 151 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 152 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 153 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 154 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 159 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 160 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 161 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 166 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 167 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 172 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 173 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 174 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 175 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 176 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 181 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 182 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 183 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 192 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 193 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 194 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 195 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 196 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 197 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 198 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 199 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 200 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 205 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 206 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 207 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 208 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 209 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 214 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 215 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 216 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 217 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 218 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 219 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 220 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 225 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 226 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 227 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 228 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 229 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 230 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 231 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 232 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 233 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 234 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 235 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 236 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 237 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 238 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 239 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 240 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 241 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 242 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 243 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 244 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 245 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 246 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 247 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 248 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 249 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 250 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 251 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 252 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 253 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 254 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 255 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 256 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 257 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 258 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 259 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 260 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 261 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 262 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 263 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 264 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 265 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 270 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 271 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 272 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 273 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 274 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 275 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 276 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 277 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 278 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 279 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 280 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 281 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 282 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 283 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 284 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 289 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 290 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 291 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 292 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 293 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 294 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 295 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 296 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 297 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 302 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 303 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 304 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 305 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 306 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 307 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 308 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 309 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 310 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 311 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 312 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 313 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 314 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 315 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 316 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 317 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 318 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 319 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 320 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 321 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 322 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 323 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 324 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 325 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 326 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 327 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 328 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 329 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 330 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 331 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 332 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 333 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 334 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 335 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 336 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 337 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 338 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 339 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 340 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 341 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 342 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 343 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 344 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 345 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 346 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 347 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 348 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 353 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 354 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 355 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 356 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 357 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 358 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 363 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 364 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 365 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 366 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 367 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 368 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 369 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 370 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 371 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 372 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 373 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 374 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 375 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 376 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 377 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 378 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 379 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 380 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 381 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 382 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 383 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 384 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 385 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 386 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 387 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 388 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 389 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 390 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 391 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 392 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 393 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 394 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 395 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 400 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 401 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 402 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 403 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 404 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 405 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 406 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 407 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 408 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 409 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 410 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 411 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 412 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 413 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 414 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 415 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 416 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 417 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 418 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 419 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 420 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 421 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 422 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 423 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 424 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 425 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 426 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 427 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 428 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 429 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 430 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 431 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 432 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 437 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 438 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 439 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 440 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 441 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 442 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 443 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 444 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 445 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 446 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 447 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 448 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 449 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 450 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 451 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 456 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 457 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 458 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 459 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 460 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 461 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 462 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 463 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 464 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 465 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 466 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 467 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 468 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 469 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 470 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 471 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 472 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 473 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 474 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 475 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 476 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 477 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 478 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 479 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 480 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 481 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 482 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 483 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 488 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 489 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 490 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 491 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 492 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 493 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 494 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 495 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 496 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 497 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 498 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 499 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 500 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 501 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 502 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 503 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 504 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 505 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 506 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 507 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 508 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 509 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 510 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 511 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 512 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 513 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 514 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 515 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 516 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 517 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 518 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 519 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 520 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 521 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 522 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 523 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 524 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 525 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 526 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 527 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 528 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 529 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 530 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 531 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 532 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 533 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 534 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 535 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 536 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 537 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 538 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 539 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 540 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 541 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 542 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 543 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 544 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 545 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 546 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 547 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 548 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 549 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 550 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 551 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 552 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 553 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 554 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 555 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 556 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 557 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 558 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 559 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 560 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 561 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 562 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 563 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 564 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 565 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 570 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 571 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 572 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 573 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 574 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 575 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 576 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 577 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 578 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 579 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 580 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 589 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 590 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 591 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 592 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 593 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 594 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 595 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 596 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 597 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 598 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_01/denovo190_s20.cif b/soup/full20/parents/high/shard_01/denovo190_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..453ad6127c55c4db4a62365e678897bcf8ddf048 --- /dev/null +++ b/soup/full20/parents/high/shard_01/denovo190_s20.cif @@ -0,0 +1,647 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 11 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 12 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 17 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 18 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 19 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 20 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 25 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 26 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 27 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 32 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 33 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 34 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 35 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 36 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 41 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 42 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 43 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 44 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 45 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 50 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 51 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 52 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 53 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 54 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 55 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 56 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 61 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 62 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 63 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 64 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 65 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 66 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 67 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 68 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 69 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 70 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 71 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 72 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 73 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 74 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 79 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 80 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 81 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 86 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 87 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 88 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 89 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 90 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 95 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 96 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 97 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 98 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 99 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 104 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 105 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 106 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 107 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 108 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 109 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 110 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 111 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 112 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 113 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 114 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 115 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 116 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 117 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 118 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 119 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 120 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 121 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 122 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 123 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 124 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 125 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 126 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 127 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 128 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 129 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 130 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 131 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 132 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 133 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 134 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 135 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 136 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 137 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 138 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 139 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 140 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 141 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 142 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 143 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 144 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 145 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 146 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 147 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 148 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 149 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 150 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 151 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 152 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 153 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 154 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 155 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 156 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 157 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 158 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 159 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 160 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 161 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 162 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 163 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 164 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 165 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 166 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 167 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 168 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 169 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 170 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 171 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 172 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 173 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 174 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 175 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 176 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 177 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 178 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 179 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 180 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 181 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 182 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 183 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 184 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 185 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 186 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 187 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 188 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 189 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 190 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 191 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 192 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 193 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 194 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 195 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 196 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 197 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 198 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 199 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 200 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 201 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 202 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 203 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 204 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 205 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 206 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 207 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 208 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 209 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 210 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 211 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 212 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 213 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 214 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 215 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 216 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 217 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 218 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 219 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 220 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 221 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 222 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 223 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 224 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 225 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 226 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 227 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 228 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 229 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 230 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 231 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 232 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 233 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 234 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 235 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 236 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 237 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 238 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 239 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 240 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 241 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 242 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 243 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 244 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 245 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 246 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 247 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 248 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 249 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 250 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 251 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 252 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 253 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 254 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 255 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 256 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 257 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 258 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 259 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 260 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 261 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 262 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 263 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 264 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 265 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 266 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 267 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 268 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 269 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 270 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 271 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 272 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 273 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 274 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 275 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 276 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 277 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 278 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 279 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 280 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 281 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 282 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 283 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 284 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 285 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 286 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 287 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 288 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 289 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 290 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 291 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 292 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 293 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 294 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 295 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 296 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 297 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 298 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 299 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 300 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 301 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 302 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 303 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 304 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 305 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 306 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 307 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 308 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 309 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 310 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 311 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 312 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 313 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 314 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 315 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 316 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 317 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 318 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 319 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 320 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 321 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 322 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 323 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 324 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 325 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 326 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 327 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 328 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 329 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 330 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 331 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 332 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 333 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 334 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 335 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 336 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 337 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 338 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 339 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 340 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 341 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 342 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 343 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 344 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 345 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 346 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 347 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 348 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 349 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 350 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 351 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 352 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 353 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 354 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 355 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 356 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 357 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 358 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 359 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 360 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 361 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 362 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 363 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 364 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 365 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 366 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 367 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 368 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 369 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 370 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 371 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 372 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 373 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 374 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 375 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 376 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 377 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 378 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 379 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 380 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 381 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 382 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 383 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 384 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 385 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 386 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 387 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 388 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 389 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 390 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 391 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 392 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 393 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 394 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 395 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 396 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 397 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 398 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 399 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 400 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 401 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 402 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 403 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 404 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 405 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 406 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 407 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 408 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 409 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 410 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 411 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 412 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 413 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 414 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 415 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 416 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 417 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 418 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 419 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 420 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 421 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 422 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 423 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 424 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 425 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 426 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 427 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 428 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 429 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 430 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 431 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 432 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 433 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 434 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 435 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 436 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 437 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 438 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 439 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 440 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 441 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 442 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 443 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 444 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 445 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 446 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 447 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 448 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 449 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 450 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 451 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 452 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 453 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 454 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 455 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 456 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 457 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 458 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 459 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 460 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 461 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 462 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 463 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 464 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 465 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 466 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 467 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 468 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 469 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 470 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 471 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 472 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 473 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 474 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 475 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 476 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 477 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 478 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 479 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 480 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 481 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 482 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 483 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 484 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 485 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 486 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 487 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 488 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 489 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 490 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 491 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 492 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 493 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 494 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 495 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 496 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 497 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 498 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 499 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 500 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 501 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 502 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 503 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 504 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 505 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 506 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 507 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 508 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 509 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 510 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 511 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 512 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 513 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 514 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 515 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 516 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 517 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 518 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 519 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 520 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 521 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 522 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 523 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 524 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 525 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 526 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 527 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 528 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 529 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 530 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 531 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 532 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 533 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 534 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 535 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 536 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 537 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 538 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 539 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 540 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 541 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 542 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 543 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 544 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 545 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 546 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 547 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 548 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 549 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 550 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 551 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 552 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 553 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 554 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 555 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 556 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 557 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 558 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 559 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 560 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 561 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 562 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 563 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 564 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 565 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 566 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 567 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 568 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 569 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 570 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 571 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 572 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 573 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 574 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 575 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 576 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 577 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 578 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 579 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 580 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 581 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 582 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 583 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 584 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 585 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 586 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 587 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 588 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 589 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 590 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 591 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 592 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 593 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 594 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 595 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 596 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 597 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 598 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 599 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 600 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 601 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 602 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 603 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 604 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 605 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 606 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 607 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 608 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 609 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 610 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 611 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 612 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 613 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 614 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 615 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 616 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 617 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 618 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 619 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 620 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 621 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 622 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 623 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 624 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 625 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 626 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 627 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 628 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 629 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 630 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 631 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_01/denovo31_s20.cif b/soup/full20/parents/high/shard_01/denovo31_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..666d0e30ccba6aab3bdd0c3ea0e4d9f1712953cf --- /dev/null +++ b/soup/full20/parents/high/shard_01/denovo31_s20.cif @@ -0,0 +1,619 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 15 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 16 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 17 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 18 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 19 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 24 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 25 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 26 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 31 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 32 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 33 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 34 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 35 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 36 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 37 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 42 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 43 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 48 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 49 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 50 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 51 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 52 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 53 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 54 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 59 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 60 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 61 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 62 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 63 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 64 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 65 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 66 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 67 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 68 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 69 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 70 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 71 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 72 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 73 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 74 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 75 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 76 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 77 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 78 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 79 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 80 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 81 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 82 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 83 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 84 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 85 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 86 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 87 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 88 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 89 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 90 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 91 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 92 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 93 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 94 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 95 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 96 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 97 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 98 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 99 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 100 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 101 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 102 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 103 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 104 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 105 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 106 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 107 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 108 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 109 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 110 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 111 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 112 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 113 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 114 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 115 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 116 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 117 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 118 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 119 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 120 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 121 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 122 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 123 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 124 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 125 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 126 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 127 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 128 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 129 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 130 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 131 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 132 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 133 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 134 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 135 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 136 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 137 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 138 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 139 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 140 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 141 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 142 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 143 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 144 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 145 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 146 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 147 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 148 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 149 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 150 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 151 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 152 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 153 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 154 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 155 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 156 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 157 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 158 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 159 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 160 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 161 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 162 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 163 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 164 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 165 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 166 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 167 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 168 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 169 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 170 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 171 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 172 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 173 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 174 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 175 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 176 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 177 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 178 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 179 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 180 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 185 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 186 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 187 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 188 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 189 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 190 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 191 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 192 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 193 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 194 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 195 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 200 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 201 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 206 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 207 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 208 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 209 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 210 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 211 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 212 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 217 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 218 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 219 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 220 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 221 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 226 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 227 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 228 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 229 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 230 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 231 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 232 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 233 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 234 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 235 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 236 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 237 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 238 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 239 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 240 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 241 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 242 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 243 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 244 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 245 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 246 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 247 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 248 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 249 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 250 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 251 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 252 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 253 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 254 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 255 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 256 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 257 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 258 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 259 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 260 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 261 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 266 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 267 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 268 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 269 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 270 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 271 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 272 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 273 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 274 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 275 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 276 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 277 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 278 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 279 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 284 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 285 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 286 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 287 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 288 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 289 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 290 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 291 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 292 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 293 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 294 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 295 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 296 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 297 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 298 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 299 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 300 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 305 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 306 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 307 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 308 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 309 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 314 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 315 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 316 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 317 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 318 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 319 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 320 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 321 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 322 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 323 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 328 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 329 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 330 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 331 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 332 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 333 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 334 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 335 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 336 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 337 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 338 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 339 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 340 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 341 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 342 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 343 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 344 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 345 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 346 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 347 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 348 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 353 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 354 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 355 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 356 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 357 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 358 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 359 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 360 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 361 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 362 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 363 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 364 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 365 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 366 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 371 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 372 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 373 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 374 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 375 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 376 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 377 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 378 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 379 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 380 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 381 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 382 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 383 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 384 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 385 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 386 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 387 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 388 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 389 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 390 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 391 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 392 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 393 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 394 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 395 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 396 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 397 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 398 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 399 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 400 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 401 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 402 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 403 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 404 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 405 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 406 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 407 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 408 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 409 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 410 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 411 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 412 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 413 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 414 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 415 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 416 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 417 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 418 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 419 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 420 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 421 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 422 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 423 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 424 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 425 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 426 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 427 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 428 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 429 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 430 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 431 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 432 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 433 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 434 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 435 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 436 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 437 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 438 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 439 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 440 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 441 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 442 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 443 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 444 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 445 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 446 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 447 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 448 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 449 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 450 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 451 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 452 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 453 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 454 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 455 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 456 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 457 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 458 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 459 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 460 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 461 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 462 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 463 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 464 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 465 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 466 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 467 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 468 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 469 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 470 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 471 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 472 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 473 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 474 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 475 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 476 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 477 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 478 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 479 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 480 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 481 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 482 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 483 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 484 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 485 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 486 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 487 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 488 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 489 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 490 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 491 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 492 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 493 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 494 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 495 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 496 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 497 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 498 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 499 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 500 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 501 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 502 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 503 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 504 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 505 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 506 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 507 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 508 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 509 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 510 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 511 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 512 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 513 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 514 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 515 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 516 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 517 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 518 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 519 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 520 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 521 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 522 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 523 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 524 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 525 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 526 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 527 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 528 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 529 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 530 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 531 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 532 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 533 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 534 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 535 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 536 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 537 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 538 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 539 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 540 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 541 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 542 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 543 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 544 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 545 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 546 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 547 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 548 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 549 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 550 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 551 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 552 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 553 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 554 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 555 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 556 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 557 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 558 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 559 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 560 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 561 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 562 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 563 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 564 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 565 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 566 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 567 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 572 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 573 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 574 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 579 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 580 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 585 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 586 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 587 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 588 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 589 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 594 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 595 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 596 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 597 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 598 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 599 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 600 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 601 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 602 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 603 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/high/shard_01/denovo35_s20.cif b/soup/full20/parents/high/shard_01/denovo35_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d681c2f1b1efa4ed0db2b298d415ed174c34f28f --- /dev/null +++ b/soup/full20/parents/high/shard_01/denovo35_s20.cif @@ -0,0 +1,620 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 22 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 23 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 24 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 25 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 26 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 31 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 32 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 33 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 38 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 39 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 40 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 45 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 46 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 47 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 52 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 53 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 54 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 55 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 56 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 61 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 62 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 67 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 68 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 69 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 78 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 79 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 80 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 81 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 82 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 87 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 88 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 89 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 94 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 95 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 96 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 97 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 98 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 103 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 104 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 105 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 106 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 107 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 108 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 109 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 110 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 111 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 112 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 113 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 114 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 119 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 120 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 121 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 122 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 123 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 124 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 125 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 130 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 135 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 136 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 137 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 138 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 139 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 148 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 149 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 150 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 155 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 156 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 157 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 158 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 159 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 160 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 161 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 166 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 167 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 168 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 169 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 170 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 171 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 172 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 173 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 174 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 175 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 176 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 177 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 178 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 179 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 180 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 181 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 182 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 183 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 184 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 185 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 186 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 187 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 188 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 189 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 190 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 191 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 192 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 193 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 194 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 195 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 196 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 197 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 198 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 199 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 200 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 201 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 202 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 203 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 204 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 205 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 206 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 207 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 208 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 209 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 210 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 211 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 212 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 217 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 218 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 219 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 220 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 221 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 222 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 223 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 224 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 225 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 226 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 227 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 228 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 229 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 230 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 231 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 232 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 233 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 234 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 235 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 236 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 237 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 238 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 239 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 240 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 241 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 242 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 243 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 244 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 245 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 246 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 247 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 248 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 249 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 254 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 255 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 256 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 257 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 258 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 259 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 260 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 261 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 262 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 263 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 264 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 265 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 266 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 267 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 268 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 269 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 270 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 275 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 276 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 277 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 278 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 283 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 284 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 285 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 286 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 287 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 288 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 289 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 294 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 295 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 296 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 297 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 298 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 303 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 304 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 305 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 306 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 307 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 312 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 317 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 318 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 319 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 320 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 321 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 322 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 323 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 324 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 325 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 326 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 327 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 328 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 329 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 330 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 331 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 332 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 333 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 334 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 335 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 336 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 337 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 338 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 339 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 340 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 341 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 342 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 343 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 344 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 345 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 346 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 347 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 348 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 349 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 350 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 351 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 356 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 357 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 358 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 359 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 360 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 361 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 362 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 363 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 364 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 365 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 366 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 367 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 368 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 369 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 370 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 371 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 372 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 373 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 378 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 379 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 384 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 385 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 386 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 387 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 388 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 389 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 390 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 391 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 392 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 393 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 394 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 395 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 396 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 397 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 398 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 399 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 400 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 401 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 402 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 403 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 404 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 405 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 406 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 411 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 412 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 413 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 414 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 415 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 416 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 417 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 418 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 419 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 420 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 421 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 422 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 423 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 428 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 429 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 430 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 431 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 432 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 437 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 438 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 439 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 440 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 441 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 442 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 443 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 444 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 445 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 446 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 447 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 448 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 449 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 450 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 451 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 452 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 453 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 454 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 455 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 456 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 457 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 458 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 459 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 460 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 461 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 462 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 463 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 464 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 465 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 466 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 467 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 468 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 469 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 470 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 471 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 472 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 473 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 474 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 475 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 476 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 477 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 478 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 479 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 480 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 481 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 482 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 483 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 484 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 485 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 486 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 487 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 488 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 489 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 494 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 495 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 496 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 497 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 498 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 499 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 500 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 501 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 502 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 503 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 504 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 505 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 506 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 507 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 508 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 509 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 510 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 511 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 512 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 513 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 514 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 515 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 516 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 517 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 518 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 519 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 520 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 521 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 522 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 523 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 524 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 525 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 526 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 527 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 528 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 529 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 530 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 531 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 532 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 533 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 534 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 535 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 536 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 537 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 538 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 539 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 540 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 541 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 542 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 543 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 544 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 545 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 546 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 547 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 548 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 549 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 550 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 551 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 552 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 553 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 554 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 555 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 556 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 557 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 558 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 559 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 560 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 561 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 562 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 563 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 564 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 565 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 566 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 567 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 568 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 569 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 570 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 571 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 572 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 573 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 574 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 579 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 580 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 581 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 582 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 583 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 584 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 585 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 586 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 587 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 588 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 593 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 594 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 595 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 596 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 597 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 598 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 599 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 600 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 601 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 602 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 603 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 604 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/high/shard_01/denovo54_s20.cif b/soup/full20/parents/high/shard_01/denovo54_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4bd8bbbb6257d48b9cfa19d3afa8291a7859af8a --- /dev/null +++ b/soup/full20/parents/high/shard_01/denovo54_s20.cif @@ -0,0 +1,576 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 17 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 18 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 19 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 24 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 25 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 26 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 27 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 28 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 29 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 30 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 31 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 32 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 33 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 34 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 35 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 36 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 41 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 42 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 43 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 44 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 45 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 46 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 47 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 52 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 53 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 54 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 55 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 56 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 57 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 58 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 59 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 60 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 65 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 66 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 67 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 72 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 73 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 74 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 75 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 76 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 77 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 78 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 83 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 84 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 85 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 86 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 87 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 92 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 93 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 94 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 99 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 100 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 109 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 110 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 111 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 116 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 117 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 118 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 119 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 120 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 121 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 122 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 123 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 124 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 125 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 130 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 135 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 136 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 137 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 138 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 139 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 140 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 141 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 146 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 147 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 148 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 149 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 154 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 155 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 156 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 157 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 158 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 159 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 160 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 165 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 166 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 171 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 172 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 177 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 178 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 179 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 180 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 181 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 186 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 191 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 192 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 193 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 194 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 195 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 200 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 201 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 202 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 203 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 204 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 205 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 206 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 207 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 208 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 217 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 218 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 219 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 224 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 225 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 226 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 227 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 228 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 229 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 230 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 231 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 232 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 233 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 234 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 235 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 236 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 237 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 238 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 239 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 244 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 249 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 250 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 251 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 252 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 253 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 254 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 255 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 256 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 257 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 258 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 259 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 260 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 261 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 266 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 267 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 268 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 269 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 270 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 271 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 272 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 273 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 274 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 275 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 276 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 277 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 278 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 283 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 284 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 285 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 286 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 287 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 288 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 289 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 290 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 291 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 292 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 293 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 294 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 295 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 296 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 297 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 298 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 299 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 304 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 305 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 306 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 307 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 308 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 309 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 310 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 311 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 312 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 313 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 314 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 315 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 316 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 317 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 318 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 319 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 320 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 321 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 322 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 323 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 324 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 329 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 330 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 331 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 332 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 333 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 334 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 335 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 336 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 337 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 338 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 339 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 340 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 341 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 342 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 343 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 344 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 345 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 346 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 347 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 348 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 349 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 350 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 351 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 352 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 353 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 354 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 355 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 356 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 357 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 358 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 359 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 360 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 361 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 362 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 363 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 364 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 365 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 366 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 367 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 368 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 369 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 370 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 371 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 372 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 373 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 374 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 375 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 376 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 377 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 378 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 379 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 380 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 381 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 382 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 383 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 384 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 385 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 386 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 387 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 388 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 389 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 390 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 391 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 392 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 393 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 394 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 395 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 396 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 397 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 398 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 399 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 400 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 401 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 402 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 403 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 404 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 405 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 406 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 407 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 408 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 409 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 410 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 411 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 412 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 413 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 414 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 415 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 416 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 417 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 418 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 419 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 420 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 421 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 422 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 423 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 424 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 425 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 426 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 427 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 428 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 429 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 430 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 431 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 432 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 433 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 434 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 435 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 436 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 437 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 438 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 439 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 440 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 441 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 442 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 443 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 444 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 445 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 446 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 447 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 448 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 449 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 450 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 451 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 452 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 453 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 454 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 455 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 456 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 457 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 458 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 459 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 460 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 461 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 462 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 463 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 464 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 465 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 466 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 467 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 468 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 469 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 470 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 471 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 472 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 473 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 474 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 475 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 476 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 477 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 478 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 479 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 480 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 481 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 482 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 483 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 484 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 485 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 486 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 487 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 488 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 489 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 490 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 491 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 492 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 493 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 494 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 495 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 496 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 497 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 498 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 499 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 500 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 501 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 502 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 503 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 504 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 505 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 506 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 507 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 508 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 509 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 510 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 511 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 512 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 513 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 514 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 515 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 516 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 517 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 518 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 519 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 520 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 521 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 522 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 523 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 524 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 525 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 526 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 527 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 528 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 529 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 530 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 531 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 532 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 533 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 534 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 535 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 536 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 537 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 538 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 539 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 540 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 541 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 542 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 543 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 544 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 545 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 546 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 547 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 548 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 549 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 550 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 551 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 552 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 553 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 554 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 555 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 556 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 557 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 558 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 559 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 560 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_01/denovo70_s20.cif b/soup/full20/parents/high/shard_01/denovo70_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ba721107c9fa8a3ad9f4123f9a0f767dbc3f068c --- /dev/null +++ b/soup/full20/parents/high/shard_01/denovo70_s20.cif @@ -0,0 +1,585 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 10 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 11 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 12 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 23 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 24 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 25 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 26 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 27 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 28 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 29 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 30 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 31 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 36 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 37 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 38 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 43 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 44 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 49 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 50 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 55 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 56 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 57 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 58 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 59 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 60 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 61 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 62 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 63 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 64 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 65 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 66 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 67 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 68 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 69 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 70 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 71 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 72 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 73 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 74 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 75 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 76 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 77 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 78 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 79 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 80 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 81 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 82 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 83 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 84 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 85 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 86 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 87 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 88 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 89 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 90 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 91 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 92 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 93 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 94 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 95 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 96 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 97 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 98 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 99 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 100 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 101 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 102 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 103 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 104 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 105 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 106 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 107 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 108 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 109 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 110 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 111 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 112 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 113 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 114 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 115 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 116 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 117 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 118 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 119 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 120 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 121 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 122 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 123 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 124 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 125 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 126 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 127 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 128 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 129 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 130 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 131 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 132 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 133 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 134 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 135 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 136 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 137 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 138 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 139 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 140 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 141 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 142 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 143 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 144 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 145 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 146 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 147 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 148 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 149 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 150 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 151 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 152 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 153 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 154 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 155 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 156 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 157 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 158 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 159 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 160 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 161 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 162 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 163 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 164 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 165 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 166 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 167 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 168 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 169 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 170 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 171 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 172 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 173 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 174 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 175 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 176 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 177 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 178 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 179 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 180 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 181 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 182 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 183 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 184 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 185 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 186 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 187 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 188 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 189 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 190 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 191 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 192 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 193 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 194 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 195 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 196 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 197 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 198 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 199 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 200 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 201 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 202 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 203 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 204 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 205 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 206 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 207 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 208 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 209 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 210 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 211 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 212 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 213 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 214 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 215 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 216 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 217 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 222 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 223 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 224 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 225 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 226 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 227 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 228 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 229 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 230 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 231 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 232 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 233 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 234 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 235 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 236 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 237 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 238 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 239 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 240 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 241 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 242 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 243 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 244 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 245 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 246 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 247 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 248 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 249 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 250 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 251 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 252 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 253 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 254 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 255 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 256 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 257 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 258 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 259 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 260 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 261 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 262 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 263 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 264 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 265 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 266 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 267 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 268 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 269 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 270 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 271 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 272 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 273 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 274 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 275 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 276 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 277 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 278 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 279 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 280 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 281 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 282 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 283 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 284 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 285 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 286 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 287 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 288 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 289 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 290 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 291 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 292 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 293 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 294 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 295 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 296 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 297 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 298 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 299 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 300 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 301 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 302 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 303 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 304 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 305 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 310 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 311 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 312 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 313 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 314 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 315 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 316 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 317 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 318 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 319 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 320 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 321 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 322 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 323 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 324 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 325 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 326 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 327 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 328 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 329 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 330 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 331 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 332 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 333 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 334 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 335 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 336 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 337 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 338 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 339 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 340 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 341 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 342 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 343 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 344 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 345 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 346 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 347 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 348 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 349 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 350 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 351 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 356 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 357 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 358 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 359 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 360 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 361 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 362 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 363 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 368 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 369 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 370 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 371 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 372 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 373 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 374 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 375 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 376 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 377 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 378 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 379 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 380 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 381 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 382 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 383 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 384 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 385 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 386 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 387 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 388 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 389 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 390 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 391 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 392 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 393 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 394 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 395 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 396 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 397 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 398 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 399 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 400 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 401 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 402 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 403 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 404 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 405 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 406 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 407 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 408 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 409 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 410 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 411 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 412 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 413 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 414 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 415 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 416 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 417 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 418 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 419 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 420 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 421 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 422 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 423 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 424 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 425 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 426 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 427 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 428 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 429 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 430 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 431 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 432 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 433 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 434 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 435 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 436 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 437 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 438 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 439 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 440 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 441 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 442 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 443 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 444 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 445 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 450 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 451 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 452 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 453 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 454 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 455 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 456 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 457 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 458 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 459 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 460 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 461 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 462 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 463 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 464 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 465 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 466 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 467 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 468 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 469 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 470 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 471 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 472 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 473 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 474 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 475 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 476 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 481 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 482 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 483 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 484 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 485 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 486 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 487 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 488 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 489 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 490 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 491 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 492 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 493 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 494 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 495 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 496 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 497 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 502 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 503 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 504 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 505 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 506 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 507 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 508 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 509 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 510 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 511 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 512 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 513 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 514 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 515 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 516 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 517 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 522 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 523 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 524 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 525 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 526 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 527 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 528 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 529 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 530 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 531 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 532 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 533 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 534 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 535 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 536 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 537 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 538 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 539 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 540 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 545 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 550 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 551 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 552 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 553 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 554 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 555 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 556 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 557 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 558 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 559 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 560 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 561 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 562 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 563 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 564 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 565 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 566 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 567 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 568 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 569 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/high/shard_01/denovo7_s20.cif b/soup/full20/parents/high/shard_01/denovo7_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..86b7c357b77710b6086008e705e6c1dd6748b88a --- /dev/null +++ b/soup/full20/parents/high/shard_01/denovo7_s20.cif @@ -0,0 +1,579 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 28 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 29 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 30 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 35 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 36 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 37 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 42 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 43 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 44 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 49 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 54 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 59 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 60 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 61 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 62 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 67 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 68 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 69 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 70 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 71 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 80 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 81 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 82 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 87 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 88 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 89 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 94 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 95 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 104 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 105 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 106 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 107 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 108 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 109 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 110 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 115 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 116 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 117 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 118 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 119 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 120 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 121 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 126 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 127 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 128 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 129 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 130 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 135 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 136 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 137 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 142 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 143 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 144 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 145 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 146 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 151 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 152 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 153 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 158 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 159 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 160 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 165 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 166 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 167 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 168 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 173 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 174 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 175 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 176 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 177 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 178 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 179 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 180 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 181 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 182 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 183 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 184 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 185 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 186 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 187 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 188 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 189 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 194 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 195 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 196 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 197 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 198 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 199 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 200 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 201 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 202 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 203 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 204 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 205 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 206 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 207 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 212 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 217 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 218 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 219 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 224 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 225 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 226 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 227 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 228 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 229 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 230 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 231 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 232 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 233 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 234 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 239 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 240 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 241 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 242 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 247 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 248 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 253 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 254 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 259 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 260 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 265 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 266 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 267 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 268 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 269 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 270 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 271 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 272 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 273 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 278 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 279 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 280 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 281 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 282 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 283 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 284 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 289 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 290 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 291 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 292 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 297 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 298 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 303 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 308 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 309 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 310 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 311 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 312 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 313 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 314 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 315 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 316 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 317 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 318 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 319 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 320 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 321 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 326 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 327 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 328 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 329 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 330 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 335 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 336 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 337 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 338 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 339 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 340 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 341 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 342 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 343 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 344 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 345 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 354 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 355 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 356 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 361 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 362 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 363 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 364 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 365 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 366 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 367 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 368 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 369 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 370 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 371 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 372 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 373 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 374 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 375 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 376 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 377 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 378 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 379 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 380 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 381 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 382 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 383 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 384 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 385 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 386 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 387 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 388 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 389 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 390 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 391 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 392 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 393 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 394 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 395 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 396 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 397 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 398 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 399 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 400 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 401 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 402 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 403 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 404 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 405 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 406 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 407 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 408 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 409 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 410 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 411 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 412 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 413 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 414 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 415 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 416 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 417 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 418 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 419 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 420 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 421 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 422 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 423 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 424 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 425 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 426 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 427 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 428 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 429 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 430 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 431 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 432 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 433 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 434 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 435 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 436 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 437 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 442 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 447 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 448 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 449 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 450 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 451 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 452 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 453 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 454 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 455 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 456 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 457 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 458 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 459 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 460 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 461 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 462 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 463 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 464 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 465 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 466 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 467 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 468 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 469 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 470 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 471 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 472 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 473 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 474 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 475 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 476 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 477 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 478 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 479 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 480 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 481 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 482 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 483 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 484 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 485 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 486 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 487 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 488 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 489 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 490 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 491 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 492 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 493 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 494 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 495 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 496 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 497 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 498 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 499 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 500 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 501 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 502 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 503 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 504 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 505 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 506 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 507 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 508 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 509 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 510 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 511 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 512 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 513 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 514 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 515 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 516 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 517 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 518 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 519 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 520 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 521 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 522 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 523 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 524 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 525 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 526 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 527 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 528 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 529 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 530 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 531 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 532 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 533 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 534 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 535 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 536 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 537 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 538 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 539 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 540 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 541 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 542 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 543 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 544 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 545 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 546 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 547 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 548 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 549 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 550 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 551 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 552 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 553 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 554 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 555 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 556 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 557 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 558 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 559 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 560 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 561 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 562 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 563 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/high/shard_02/denovo108_s20.cif b/soup/full20/parents/high/shard_02/denovo108_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..96b9b53cd15f65875d2b92f75179ef92ae7ed5e4 --- /dev/null +++ b/soup/full20/parents/high/shard_02/denovo108_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 27 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 28 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 29 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 30 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 31 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 36 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 37 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 38 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 39 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 44 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 45 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 54 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 55 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 56 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 57 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 58 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 59 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 60 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 65 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 66 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 67 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 72 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 73 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 78 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 79 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 80 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 89 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 90 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 91 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 92 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 93 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 94 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 95 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 100 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 101 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 102 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 103 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 108 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 113 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 114 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 115 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 116 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 117 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 118 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 119 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 120 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 121 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 122 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 123 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 124 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 125 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 126 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 131 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 132 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 133 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 134 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 139 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 140 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 141 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 146 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 147 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 156 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 157 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 158 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 163 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 164 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 165 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 166 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 167 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 168 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 169 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 174 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 175 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 176 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 181 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 182 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 183 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 184 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 185 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 190 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 191 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 192 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 193 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 198 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 199 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 200 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 205 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 206 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 207 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 208 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 209 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 210 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 211 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 212 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 213 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 214 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 215 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 220 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 221 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 226 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 227 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 228 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 233 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 234 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 235 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 236 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 237 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 238 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 239 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 240 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 241 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 242 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 243 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 244 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 245 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 246 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 247 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 248 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 249 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 254 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 255 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 256 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 257 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 258 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 259 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 260 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 265 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 266 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 267 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 268 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 269 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 274 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 275 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 276 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 277 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 278 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 283 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 284 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 285 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 286 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 287 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 288 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 289 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 290 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 291 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 292 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 293 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 294 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 295 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 296 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 297 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 298 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 299 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 300 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 301 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 302 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 303 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 304 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 305 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 306 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 307 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 308 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 313 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 314 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 315 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 316 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 317 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 318 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 319 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 320 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 321 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 322 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 323 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 328 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 329 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 330 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 335 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 336 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 337 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 338 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 339 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 344 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 345 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 346 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 347 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 348 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 349 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 350 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 351 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 352 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 353 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 354 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 355 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 356 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 357 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 362 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 363 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 364 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 369 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 370 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 371 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 372 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 373 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 378 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 379 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 380 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 381 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 382 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 383 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 384 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 385 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 386 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 387 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 388 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 389 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 390 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 391 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 392 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 393 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 394 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 395 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 396 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 397 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 398 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 399 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 400 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 401 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 402 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 403 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 404 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 405 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 406 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 407 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 408 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 409 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 410 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 411 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 412 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 413 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 414 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 415 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 416 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 421 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 422 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 427 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 428 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 429 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 430 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 431 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 432 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 433 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 434 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 435 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 436 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 437 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 438 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 443 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 444 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 445 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 446 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 447 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 452 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 453 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 454 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 459 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 460 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 461 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 462 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 463 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 464 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 465 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 466 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 467 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 468 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 469 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 470 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 471 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 472 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 473 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 474 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 475 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 476 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 477 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 478 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 479 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 480 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 481 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 482 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 483 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 484 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 485 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 486 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 487 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 488 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 489 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 490 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 491 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 492 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 493 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 494 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 495 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 496 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 497 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 498 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 499 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 500 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 501 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 502 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 503 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 504 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 505 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 506 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 507 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 508 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 509 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 510 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 511 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 512 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 513 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 514 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 515 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 516 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 517 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 518 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 519 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 520 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 521 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 522 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 523 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 524 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 525 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 526 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 527 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 528 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 529 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 530 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 531 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 532 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 533 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 534 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 535 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 536 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 537 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 538 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 539 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 540 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 541 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 542 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 543 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 544 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 545 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 546 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 547 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 548 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 549 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 550 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 551 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 552 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 553 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 554 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 555 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 556 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 557 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 558 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 559 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 560 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 561 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 562 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 563 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 564 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 565 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 570 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 571 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 576 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 577 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 578 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 579 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 580 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 585 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 586 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 587 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 588 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 589 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 590 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 591 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 592 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 593 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 594 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 595 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 596 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 597 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 598 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_02/denovo10_s20.cif b/soup/full20/parents/high/shard_02/denovo10_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..80c89788ca29061876aa46463bb7bd7c2c153343 --- /dev/null +++ b/soup/full20/parents/high/shard_02/denovo10_s20.cif @@ -0,0 +1,616 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 12 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 13 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 14 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 19 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 20 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 25 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 26 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 31 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 32 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 33 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 38 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 39 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 40 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 45 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 46 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 47 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 52 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 53 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 54 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 55 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 56 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 57 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 58 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 63 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 64 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 65 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 70 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 75 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 76 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 77 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 78 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 79 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 84 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 89 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 90 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 91 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 92 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 93 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 98 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 103 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 104 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 105 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 106 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 107 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 116 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 117 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 118 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 119 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 120 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 121 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 122 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 127 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 128 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 133 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 134 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 139 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 144 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 145 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 146 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 147 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 148 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 149 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 150 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 151 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 152 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 153 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 154 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 155 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 156 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 157 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 158 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 159 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 160 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 161 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 162 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 167 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 168 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 169 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 170 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 171 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 172 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 173 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 174 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 175 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 176 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 177 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 178 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 179 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 180 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 181 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 182 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 183 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 184 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 185 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 186 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 187 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 188 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 189 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 190 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 191 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 192 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 197 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 198 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 199 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 200 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 201 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 206 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 207 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 208 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 209 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 210 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 211 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 212 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 217 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 218 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 219 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 224 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 225 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 226 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 227 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 228 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 229 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 230 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 231 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 232 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 233 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 234 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 235 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 236 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 241 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 242 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 243 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 248 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 249 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 250 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 251 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 252 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 253 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 254 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 259 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 260 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 261 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 266 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 267 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 268 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 269 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 270 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 275 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 276 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 277 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 278 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 279 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 284 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 285 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 286 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 287 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 288 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 293 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 294 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 295 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 296 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 297 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 302 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 303 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 304 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 305 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 306 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 307 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 308 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 309 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 310 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 311 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 312 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 313 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 314 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 315 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 316 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 317 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 318 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 319 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 320 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 321 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 326 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 327 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 328 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 333 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 334 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 335 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 340 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 341 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 342 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 343 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 344 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 345 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 346 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 347 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 348 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 349 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 350 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 351 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 352 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 353 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 354 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 355 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 356 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 361 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 362 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 363 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 372 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 373 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 374 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 375 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 376 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 381 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 382 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 383 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 384 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 385 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 386 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 387 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 388 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 389 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 390 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 391 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 392 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 393 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 394 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 395 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 396 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 397 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 398 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 403 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 404 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 405 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 406 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 411 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 412 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 413 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 414 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 415 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 416 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 417 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 418 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 419 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 420 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 425 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 426 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 431 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 432 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 433 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 434 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 435 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 436 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 437 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 438 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 439 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 440 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 441 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 442 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 447 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 448 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 449 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 450 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 451 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 456 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 457 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 458 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 459 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 460 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 461 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 462 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 467 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 468 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 469 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 470 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 471 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 472 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 473 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 474 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 475 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 476 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 477 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 482 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 483 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 484 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 485 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 486 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 487 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 488 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 489 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 490 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 491 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 492 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 493 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 494 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 495 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 496 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 497 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 498 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 499 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 500 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 501 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 502 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 503 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 504 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 505 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 506 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 511 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 512 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 513 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 514 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 515 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 516 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 517 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 518 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 519 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 520 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 521 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 522 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 523 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 524 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 525 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 526 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 527 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 528 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 529 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 534 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 535 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 536 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 537 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 538 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 539 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 540 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 541 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 542 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 543 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 544 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 545 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 546 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 547 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 548 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 549 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 550 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 551 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 552 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 553 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 554 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 555 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 556 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 557 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 558 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 559 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 560 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 561 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 562 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 563 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 564 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 565 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 566 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 567 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 568 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 569 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 570 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 571 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 572 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 573 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 574 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 575 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 576 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 577 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 578 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 579 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 584 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 585 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 586 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 591 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 592 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 593 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 594 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 595 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 596 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 597 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 598 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 599 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 600 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/high/shard_02/denovo137_s20.cif b/soup/full20/parents/high/shard_02/denovo137_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3b461dad56933a3676f315ebc2f65582f4246a4d --- /dev/null +++ b/soup/full20/parents/high/shard_02/denovo137_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 20 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 21 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 22 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 23 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 24 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 25 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 26 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 31 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 32 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 33 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 34 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 39 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 40 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 41 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 42 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 43 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 48 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 49 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 50 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 51 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 52 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 57 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 58 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 59 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 64 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 65 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 66 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 71 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 72 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 73 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 74 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 75 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 80 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 81 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 82 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 83 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 84 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 85 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 86 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 87 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 88 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 89 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 90 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 91 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 92 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 93 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 94 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 95 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 96 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 97 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 98 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 99 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 100 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 101 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 102 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 103 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 108 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 109 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 110 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 111 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 116 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 117 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 122 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 123 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 124 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 125 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 126 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 127 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 128 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 129 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 130 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 131 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 132 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 141 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 142 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 143 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 148 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 149 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 150 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 155 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 156 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 157 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 158 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 163 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 164 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 165 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 166 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 167 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 172 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 173 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 174 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 175 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 176 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 177 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 178 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 179 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 180 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 185 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 186 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 187 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 196 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 197 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 198 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 199 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 200 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 205 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 206 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 207 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 212 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 213 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 214 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 219 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 220 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 221 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 222 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 223 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 224 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 225 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 226 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 227 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 228 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 229 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 230 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 231 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 236 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 237 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 238 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 239 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 240 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 245 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 246 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 247 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 252 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 253 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 254 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 259 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 260 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 261 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 262 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 263 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 264 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 265 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 270 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 271 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 272 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 273 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 274 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 275 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 276 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 277 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 278 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 279 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 280 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 281 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 282 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 283 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 284 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 285 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 286 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 287 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 288 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 289 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 290 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 291 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 292 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 293 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 294 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 295 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 296 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 297 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 298 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 299 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 300 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 301 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 302 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 307 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 308 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 317 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 318 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 319 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 320 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 321 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 326 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 327 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 328 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 329 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 330 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 331 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 332 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 337 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 338 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 339 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 340 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 341 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 342 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 343 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 344 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 345 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 346 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 347 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 348 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 349 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 350 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 355 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 356 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 357 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 358 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 359 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 360 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 365 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 366 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 367 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 368 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 373 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 374 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 375 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 376 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 377 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 378 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 379 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 380 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 381 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 382 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 383 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 384 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 385 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 386 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 387 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 388 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 389 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 390 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 391 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 392 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 393 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 394 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 395 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 396 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 397 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 398 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 399 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 400 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 401 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 402 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 403 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 404 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 405 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 406 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 407 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 408 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 409 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 410 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 411 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 412 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 413 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 414 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 415 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 416 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 417 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 418 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 419 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 420 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 421 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 422 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 423 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 424 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 425 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 426 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 427 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 432 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 433 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 434 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 435 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 436 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 437 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 438 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 439 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 440 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 441 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 442 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 443 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 444 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 445 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 446 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 447 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 448 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 449 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 450 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 455 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 456 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 457 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 458 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 459 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 460 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 461 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 462 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 463 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 464 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 465 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 466 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 467 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 468 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 473 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 474 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 475 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 476 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 477 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 478 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 479 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 480 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 481 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 482 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 483 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 484 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 485 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 486 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 487 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 488 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 489 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 490 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 491 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 492 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 493 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 494 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 495 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 496 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 497 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 498 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 503 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 504 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 505 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 506 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 507 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 508 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 509 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 514 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 515 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 516 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 517 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 518 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 519 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 520 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 521 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 522 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 523 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 524 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 525 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 526 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 527 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 528 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 529 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 530 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 531 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 532 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 533 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 534 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 535 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 536 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 537 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 538 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 539 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 540 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 545 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 546 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 547 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 548 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 549 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 550 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 551 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 552 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 553 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 554 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 555 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 556 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 557 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 558 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 559 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 560 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 561 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 566 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 567 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 568 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 569 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 570 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 575 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 576 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 577 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 578 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 579 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 580 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_02/denovo15_s20.cif b/soup/full20/parents/high/shard_02/denovo15_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e7b861f03e68bcd781766ad8ada62f3fed81bc37 --- /dev/null +++ b/soup/full20/parents/high/shard_02/denovo15_s20.cif @@ -0,0 +1,584 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 15 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 16 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 27 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 28 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 29 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 30 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 31 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 32 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 33 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 38 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 39 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 40 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 41 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 42 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 47 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 48 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 49 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 50 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 55 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 56 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 57 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 58 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 59 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 60 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 61 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 62 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 63 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 64 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 65 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 66 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 71 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 76 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 77 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 78 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 79 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 80 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 85 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 86 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 91 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 92 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 93 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 94 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 95 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 100 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 101 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 102 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 103 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 104 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 105 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 106 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 107 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 108 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 109 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 110 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 111 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 116 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 117 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 118 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 123 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 124 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 125 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 126 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 127 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 128 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 129 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 142 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 143 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 144 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 149 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 150 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 151 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 152 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 153 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 158 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 159 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 160 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 161 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 162 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 163 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 164 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 165 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 166 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 167 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 172 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 173 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 174 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 179 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 184 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 185 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 186 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 191 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 192 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 193 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 198 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 199 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 204 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 205 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 210 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 211 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 212 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 213 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 214 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 215 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 216 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 217 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 218 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 223 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 224 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 225 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 230 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 231 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 232 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 237 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 242 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 243 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 248 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 253 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 254 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 255 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 256 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 257 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 258 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 259 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 260 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 261 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 262 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 263 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 264 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 265 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 266 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 267 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 268 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 269 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 270 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 271 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 272 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 273 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 274 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 275 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 276 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 277 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 278 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 279 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 280 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 281 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 282 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 283 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 284 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 285 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 286 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 287 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 288 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 289 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 290 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 291 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 292 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 293 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 294 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 295 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 296 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 297 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 298 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 299 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 300 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 301 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 302 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 303 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 304 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 305 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 306 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 307 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 308 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 309 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 310 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 311 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 312 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 313 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 314 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 315 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 316 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 317 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 318 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 319 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 320 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 321 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 322 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 323 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 324 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 329 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 330 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 331 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 336 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 337 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 338 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 339 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 340 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 341 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 342 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 343 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 344 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 345 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 346 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 347 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 348 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 349 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 350 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 351 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 352 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 353 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 354 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 355 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 356 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 357 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 358 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 359 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 360 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 361 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 362 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 363 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 364 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 365 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 366 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 367 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 368 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 369 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 370 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 371 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 372 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 373 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 374 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 375 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 376 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 377 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 378 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 379 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 380 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 381 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 382 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 383 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 384 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 385 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 386 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 387 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 388 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 389 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 390 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 391 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 392 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 393 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 394 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 395 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 396 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 397 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 398 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 399 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 400 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 401 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 402 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 407 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 408 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 409 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 410 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 411 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 412 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 413 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 414 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 415 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 416 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 417 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 418 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 419 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 420 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 421 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 422 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 423 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 424 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 425 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 426 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 427 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 428 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 429 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 430 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 431 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 436 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 437 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 438 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 443 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 444 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 445 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 446 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 447 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 452 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 453 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 454 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 455 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 456 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 457 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 458 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 459 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 460 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 461 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 462 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 463 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 464 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 465 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 466 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 467 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 468 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 469 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 470 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 471 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 472 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 473 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 474 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 475 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 476 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 477 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 478 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 479 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 480 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 481 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 482 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 483 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 484 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 485 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 486 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 487 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 488 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 489 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 490 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 491 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 492 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 493 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 494 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 495 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 500 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 501 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 502 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 503 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 504 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 505 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 506 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 507 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 508 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 509 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 510 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 511 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 512 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 513 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 514 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 515 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 516 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 517 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 518 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 519 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 520 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 521 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 522 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 523 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 524 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 525 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 526 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 527 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 528 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 529 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 530 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 531 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 532 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 533 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 534 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 535 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 536 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 537 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 538 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 539 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 540 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 541 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 542 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 543 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 544 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 545 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 546 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 547 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 548 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 549 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 550 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 551 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 552 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 553 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 554 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 555 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 556 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 557 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 558 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 559 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 560 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 561 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 562 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 563 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 564 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 565 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 566 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 567 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 568 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/high/shard_02/denovo166_s20.cif b/soup/full20/parents/high/shard_02/denovo166_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d29046c04ab84db602a4f1af44448028c210723e --- /dev/null +++ b/soup/full20/parents/high/shard_02/denovo166_s20.cif @@ -0,0 +1,580 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 19 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 20 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 21 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 26 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 27 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 32 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 33 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 34 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 39 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 40 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 41 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 42 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 43 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 44 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 45 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 46 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 47 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 48 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 49 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 50 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 51 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 52 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 53 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 54 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 55 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 60 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 61 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 62 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 63 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 64 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 65 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 66 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 67 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 68 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 69 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 70 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 71 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 72 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 73 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 74 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 75 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 76 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 77 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 78 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 79 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 80 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 81 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 82 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 83 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 84 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 85 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 86 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 87 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 88 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 89 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 90 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 91 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 92 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 93 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 94 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 95 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 96 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 97 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 98 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 103 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 104 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 105 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 110 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 111 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 112 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 117 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 118 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 119 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 120 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 121 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 122 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 127 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 128 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 129 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 130 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 131 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 132 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 133 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 134 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 135 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 136 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 137 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 138 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 143 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 144 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 145 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 150 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 151 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 152 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 153 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 154 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 155 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 156 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 157 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 158 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 159 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 160 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 165 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 166 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 167 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 168 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 173 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 174 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 175 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 176 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 181 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 182 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 183 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 184 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 185 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 186 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 187 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 188 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 189 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 190 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 191 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 192 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 193 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 198 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 199 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 200 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 205 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 206 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 207 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 212 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 213 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 218 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 219 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 220 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 221 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 222 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 223 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 224 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 225 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 226 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 227 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 228 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 229 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 230 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 231 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 232 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 233 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 234 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 239 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 240 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 241 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 242 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 243 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 244 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 245 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 246 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 247 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 248 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 249 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 250 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 251 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 252 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 253 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 254 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 255 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 256 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 257 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 258 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 259 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 260 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 265 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 266 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 267 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 268 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 269 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 270 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 271 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 272 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 273 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 274 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 275 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 276 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 277 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 278 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 279 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 280 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 281 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 282 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 283 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 284 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 285 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 290 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 291 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 292 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 293 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 294 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 295 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 296 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 297 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 298 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 299 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 300 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 301 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 302 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 303 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 304 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 305 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 310 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 311 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 312 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 313 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 314 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 315 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 316 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 317 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 318 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 319 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 320 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 321 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 322 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 323 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 324 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 325 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 326 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 327 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 328 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 329 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 330 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 331 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 332 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 333 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 334 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 335 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 336 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 337 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 338 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 339 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 340 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 341 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 342 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 343 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 344 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 345 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 346 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 347 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 348 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 349 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 350 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 351 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 352 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 353 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 354 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 355 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 356 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 357 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 358 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 359 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 360 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 361 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 362 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 363 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 364 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 365 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 366 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 367 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 368 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 369 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 370 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 371 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 372 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 373 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 374 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 375 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 376 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 377 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 378 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 379 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 380 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 381 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 382 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 383 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 384 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 385 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 386 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 387 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 388 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 389 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 390 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 391 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 392 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 393 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 394 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 395 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 396 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 397 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 398 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 399 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 400 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 401 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 402 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 403 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 404 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 405 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 406 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 407 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 412 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 413 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 414 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 415 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 416 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 417 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 418 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 419 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 420 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 421 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 422 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 423 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 424 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 425 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 426 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 427 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 428 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 429 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 430 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 431 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 432 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 437 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 438 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 439 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 440 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 441 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 442 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 443 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 444 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 445 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 446 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 447 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 448 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 449 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 450 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 451 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 452 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 457 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 458 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 459 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 460 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 461 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 462 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 463 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 464 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 465 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 466 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 467 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 468 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 469 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 470 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 471 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 472 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 473 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 474 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 475 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 476 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 477 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 478 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 479 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 480 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 481 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 482 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 483 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 484 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 485 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 486 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 487 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 488 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 489 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 490 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 491 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 492 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 493 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 494 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 495 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 496 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 497 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 498 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 499 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 500 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 501 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 502 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 503 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 504 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 505 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 506 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 507 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 508 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 509 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 510 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 511 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 512 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 513 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 514 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 515 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 520 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 521 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 522 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 523 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 524 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 525 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 526 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 527 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 528 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 529 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 530 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 531 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 532 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 533 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 534 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 535 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 536 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 537 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 538 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 539 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 540 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 541 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 542 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 543 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 544 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 545 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 546 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 547 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 548 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 549 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 550 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 551 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 552 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 553 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 554 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 555 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 556 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 557 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 558 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 559 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 560 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 561 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 562 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 563 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 564 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_02/denovo179_s20.cif b/soup/full20/parents/high/shard_02/denovo179_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d7a10e6d5c784359aa553081c50da2bf2b6d6527 --- /dev/null +++ b/soup/full20/parents/high/shard_02/denovo179_s20.cif @@ -0,0 +1,587 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 15 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 24 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 25 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 26 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 27 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 32 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 33 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 34 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 39 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 40 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 41 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 42 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 43 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 44 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 45 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 50 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 55 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 56 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 57 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 58 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 59 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 68 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 69 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 70 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 79 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 80 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 81 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 82 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 83 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 88 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 89 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 90 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 91 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 96 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 97 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 98 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 103 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 104 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 105 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 106 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 107 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 108 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 109 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 114 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 115 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 120 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 121 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 122 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 123 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 124 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 125 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 126 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 127 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 128 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 133 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 134 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 135 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 140 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 141 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 142 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 147 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 148 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 149 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 154 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 159 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 160 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 161 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 162 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 163 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 164 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 165 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 170 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 171 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 172 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 173 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 174 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 175 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 176 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 181 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 182 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 183 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 184 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 185 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 190 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 191 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 192 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 197 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 198 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 199 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 200 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 201 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 206 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 207 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 212 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 217 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 218 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 219 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 220 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 221 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 222 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 223 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 224 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 225 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 226 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 227 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 228 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 229 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 230 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 231 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 232 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 233 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 234 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 235 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 236 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 237 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 238 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 239 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 240 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 241 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 242 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 243 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 244 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 245 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 246 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 247 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 248 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 249 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 250 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 251 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 252 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 253 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 254 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 255 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 256 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 257 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 258 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 259 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 260 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 261 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 266 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 267 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 268 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 273 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 274 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 275 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 276 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 277 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 278 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 279 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 280 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 281 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 282 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 283 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 284 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 285 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 286 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 287 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 288 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 289 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 290 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 291 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 292 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 293 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 294 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 295 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 296 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 297 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 298 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 299 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 300 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 301 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 302 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 303 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 304 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 305 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 306 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 307 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 308 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 309 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 310 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 311 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 312 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 313 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 314 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 315 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 316 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 317 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 318 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 319 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 320 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 321 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 322 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 323 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 324 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 325 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 326 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 327 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 328 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 329 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 330 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 331 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 332 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 333 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 334 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 335 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 336 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 337 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 338 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 339 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 340 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 341 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 342 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 343 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 344 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 345 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 346 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 347 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 348 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 349 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 350 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 351 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 352 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 353 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 354 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 355 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 356 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 357 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 358 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 359 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 360 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 361 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 362 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 363 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 364 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 365 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 366 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 371 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 372 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 373 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 374 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 375 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 376 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 377 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 378 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 379 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 380 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 381 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 382 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 383 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 384 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 385 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 386 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 387 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 388 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 389 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 390 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 391 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 392 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 393 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 394 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 395 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 396 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 397 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 398 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 399 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 400 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 401 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 402 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 403 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 404 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 405 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 406 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 407 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 408 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 409 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 410 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 411 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 412 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 417 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 418 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 419 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 420 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 421 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 422 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 423 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 424 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 425 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 426 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 427 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 428 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 429 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 430 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 431 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 432 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 433 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 434 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 435 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 436 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 437 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 438 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 443 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 444 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 445 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 446 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 451 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 452 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 453 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 454 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 455 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 456 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 457 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 458 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 459 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 464 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 465 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 466 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 467 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 468 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 469 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 470 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 471 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 472 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 473 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 474 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 475 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 476 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 481 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 482 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 483 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 488 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 489 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 494 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 495 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 496 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 497 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 498 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 503 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 504 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 505 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 506 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 507 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 508 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 509 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 510 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 511 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 512 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 513 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 514 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 519 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 520 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 521 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 522 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 523 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 524 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 525 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 526 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 527 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 528 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 529 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 530 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 531 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 532 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 533 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 534 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 535 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 536 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 537 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 538 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 539 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 540 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 541 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 542 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 543 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 544 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 545 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 546 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 547 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 552 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 553 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 554 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 555 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 556 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 557 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 558 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 559 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 560 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 561 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 562 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 563 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 564 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 565 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 566 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 567 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 568 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 569 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 570 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 571 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/high/shard_02/denovo198_s20.cif b/soup/full20/parents/high/shard_02/denovo198_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f112e36a0200d51d9f0dab56793b0f488a870157 --- /dev/null +++ b/soup/full20/parents/high/shard_02/denovo198_s20.cif @@ -0,0 +1,622 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 17 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 18 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 19 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 20 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 21 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 22 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 23 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 24 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 25 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 26 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 27 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 28 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 29 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 30 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 31 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 32 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 33 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 34 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 35 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 36 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 37 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 38 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 43 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 44 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 45 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 46 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 47 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 48 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 49 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 50 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 51 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 52 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 57 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 58 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 59 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 60 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 61 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 62 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 63 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 64 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 65 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 66 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 67 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 68 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 69 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 70 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 71 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 72 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 73 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 74 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 75 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 76 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 85 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 86 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 91 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 92 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 93 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 94 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 99 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 100 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 101 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 106 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 107 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 108 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 113 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 114 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 115 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 116 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 117 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 122 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 123 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 124 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 129 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 130 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 131 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 136 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 137 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 138 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 139 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 140 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 141 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 142 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 143 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 144 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 145 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 146 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 147 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 148 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 149 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 150 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 151 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 152 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 157 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 158 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 159 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 160 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 161 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 166 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 167 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 172 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 173 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 174 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 175 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 176 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 177 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 178 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 183 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 184 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 185 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 186 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 187 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 192 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 193 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 194 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 195 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 196 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 197 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 198 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 203 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 204 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 205 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 206 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 207 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 208 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 209 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 214 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 215 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 216 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 217 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 218 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 219 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 220 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 225 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 226 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 227 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 228 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 229 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 234 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 235 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 236 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 237 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 238 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 239 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 240 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 241 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 242 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 243 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 244 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 245 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 246 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 247 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 248 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 249 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 250 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 251 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 252 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 253 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 254 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 255 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 256 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 257 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 258 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 259 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 260 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 261 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 262 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 263 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 264 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 265 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 266 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 267 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 268 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 269 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 270 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 271 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 272 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 273 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 274 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 275 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 276 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 277 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 278 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 279 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 288 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 289 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 290 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 291 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 292 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 293 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 294 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 295 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 296 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 297 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 298 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 299 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 300 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 301 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 302 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 303 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 304 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 305 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 306 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 307 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 312 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 313 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 314 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 315 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 316 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 317 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 318 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 319 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 320 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 321 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 322 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 323 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 324 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 325 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 326 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 327 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 328 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 329 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 330 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 331 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 332 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 333 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 334 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 335 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 336 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 337 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 338 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 339 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 340 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 341 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 342 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 343 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 344 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 345 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 346 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 347 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 348 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 349 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 350 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 351 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 352 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 353 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 354 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 355 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 356 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 357 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 358 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 359 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 360 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 361 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 362 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 363 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 364 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 365 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 366 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 367 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 368 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 369 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 370 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 371 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 372 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 373 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 374 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 375 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 376 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 377 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 378 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 379 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 380 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 381 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 382 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 383 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 384 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 385 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 386 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 387 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 388 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 389 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 390 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 391 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 392 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 393 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 394 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 395 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 396 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 397 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 398 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 399 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 400 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 401 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 402 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 403 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 404 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 405 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 406 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 407 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 408 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 409 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 410 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 411 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 412 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 413 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 414 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 415 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 416 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 417 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 418 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 419 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 420 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 421 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 422 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 423 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 424 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 425 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 426 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 427 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 428 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 429 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 430 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 431 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 432 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 433 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 434 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 435 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 440 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 441 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 442 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 443 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 444 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 445 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 446 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 447 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 448 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 449 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 450 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 451 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 452 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 453 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 454 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 455 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 456 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 457 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 458 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 459 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 460 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 461 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 462 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 463 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 464 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 465 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 466 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 467 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 468 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 469 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 470 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 471 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 472 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 473 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 474 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 475 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 476 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 477 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 478 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 479 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 480 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 481 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 482 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 483 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 484 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 485 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 486 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 487 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 488 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 489 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 490 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 491 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 492 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 493 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 494 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 495 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 496 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 497 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 498 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 499 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 500 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 501 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 502 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 503 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 504 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 505 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 506 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 507 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 508 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 509 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 510 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 511 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 512 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 513 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 514 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 515 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 516 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 517 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 518 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 519 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 520 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 521 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 522 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 523 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 524 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 525 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 526 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 527 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 528 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 529 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 530 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 531 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 532 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 533 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 534 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 535 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 536 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 537 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 538 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 539 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 540 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 541 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 542 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 543 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 544 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 545 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 550 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 551 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 552 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 553 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 554 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 555 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 556 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 557 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 558 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 559 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 560 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 561 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 562 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 563 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 564 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 565 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 566 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 567 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 568 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 569 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 570 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 571 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 572 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 573 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 574 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 575 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 576 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 577 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 578 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 579 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 580 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 581 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 582 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 583 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 584 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 585 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 586 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 587 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 588 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 589 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 590 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 591 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 592 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 593 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 594 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 595 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 596 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 597 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 598 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 599 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 600 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 601 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 602 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 603 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 604 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 605 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 606 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/high/shard_02/denovo2_s20.cif b/soup/full20/parents/high/shard_02/denovo2_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5948ba5285fda0b3426b803f7c6b74015804f024 --- /dev/null +++ b/soup/full20/parents/high/shard_02/denovo2_s20.cif @@ -0,0 +1,617 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 15 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 16 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 17 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 18 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 19 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 24 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 25 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 30 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 31 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 32 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 33 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 34 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 39 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 40 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 45 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 50 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 51 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 52 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 57 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 58 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 59 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 60 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 61 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 70 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 71 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 72 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 73 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 74 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 75 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 76 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 81 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 82 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 83 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 88 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 89 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 90 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 91 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 92 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 97 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 98 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 99 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 100 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 101 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 102 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 103 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 108 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 109 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 110 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 111 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 112 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 113 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 114 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 115 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 116 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 117 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 118 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 119 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 120 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 121 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 122 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 123 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 124 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 125 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 126 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 127 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 128 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 129 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 130 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 131 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 132 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 133 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 134 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 135 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 136 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 137 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 142 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 143 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 144 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 149 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 150 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 151 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 152 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 153 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 154 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 155 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 156 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 157 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 158 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 159 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 160 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 161 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 162 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 163 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 164 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 165 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 166 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 167 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 168 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 169 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 170 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 171 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 172 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 173 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 174 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 175 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 176 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 177 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 178 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 179 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 180 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 181 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 182 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 183 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 184 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 185 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 186 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 187 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 188 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 189 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 190 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 191 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 192 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 193 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 194 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 195 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 196 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 197 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 198 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 203 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 204 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 205 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 206 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 207 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 208 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 209 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 210 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 211 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 212 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 217 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 218 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 219 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 220 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 225 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 226 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 227 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 228 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 229 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 230 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 231 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 232 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 233 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 234 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 235 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 236 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 237 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 238 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 239 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 240 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 241 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 242 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 243 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 244 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 245 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 246 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 247 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 248 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 249 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 250 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 251 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 252 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 253 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 254 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 255 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 256 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 257 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 258 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 259 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 260 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 261 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 262 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 263 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 264 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 265 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 266 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 267 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 268 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 269 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 274 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 275 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 276 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 277 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 278 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 283 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 284 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 285 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 286 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 287 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 288 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 289 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 290 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 291 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 292 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 293 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 294 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 295 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 296 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 297 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 298 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 299 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 300 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 301 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 302 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 303 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 304 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 305 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 306 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 311 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 312 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 313 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 314 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 315 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 316 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 317 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 318 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 319 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 320 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 321 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 322 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 323 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 324 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 325 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 326 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 327 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 328 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 329 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 330 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 331 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 332 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 333 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 334 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 335 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 336 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 337 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 338 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 339 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 340 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 341 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 342 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 343 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 344 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 345 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 346 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 347 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 348 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 353 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 354 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 355 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 360 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 361 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 362 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 367 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 368 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 369 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 370 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 371 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 372 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 373 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 374 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 375 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 376 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 377 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 378 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 379 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 380 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 381 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 382 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 383 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 384 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 385 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 386 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 387 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 388 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 389 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 390 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 391 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 392 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 393 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 394 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 395 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 396 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 397 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 398 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 399 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 400 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 401 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 402 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 403 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 404 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 405 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 406 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 407 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 408 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 409 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 410 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 411 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 412 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 413 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 414 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 415 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 420 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 421 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 422 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 423 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 424 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 425 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 426 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 427 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 428 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 429 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 430 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 431 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 432 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 433 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 434 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 435 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 436 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 437 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 438 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 439 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 440 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 441 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 442 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 443 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 444 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 445 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 446 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 447 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 448 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 449 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 450 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 451 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 452 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 453 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 454 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 455 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 456 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 457 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 458 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 459 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 460 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 461 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 462 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 463 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 464 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 465 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 466 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 467 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 468 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 469 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 470 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 471 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 472 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 473 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 474 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 475 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 476 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 477 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 478 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 479 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 480 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 481 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 482 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 483 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 484 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 485 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 486 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 487 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 488 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 489 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 490 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 491 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 492 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 493 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 494 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 495 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 496 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 497 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 498 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 499 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 500 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 501 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 502 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 503 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 504 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 505 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 506 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 507 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 508 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 509 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 510 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 511 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 512 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 513 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 514 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 515 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 516 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 517 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 518 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 519 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 520 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 521 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 522 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 523 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 524 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 525 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 526 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 527 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 528 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 529 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 530 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 531 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 532 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 533 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 534 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 535 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 536 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 537 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 538 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 539 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 540 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 541 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 542 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 543 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 544 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 545 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 546 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 547 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 548 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 549 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 550 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 551 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 552 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 553 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 554 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 555 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 556 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 557 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 558 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 559 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 560 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 561 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 562 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 563 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 564 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 565 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 570 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 571 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 572 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 573 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 574 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 579 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 580 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 581 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 582 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 583 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 584 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 585 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 586 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 587 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 588 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 589 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 594 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 595 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 596 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 597 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 598 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 599 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 600 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 601 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/high/shard_02/denovo93_s20.cif b/soup/full20/parents/high/shard_02/denovo93_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..817fbd96dbed91a91a06575802e244b210789d96 --- /dev/null +++ b/soup/full20/parents/high/shard_02/denovo93_s20.cif @@ -0,0 +1,622 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 11 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 12 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 25 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 26 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 27 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 32 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 33 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 34 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 35 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 36 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 41 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 42 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 43 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 48 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 49 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 50 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 51 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 56 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 57 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 58 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 59 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 60 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 65 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 66 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 67 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 72 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 77 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 78 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 79 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 80 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 85 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 86 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 87 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 88 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 93 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 94 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 95 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 96 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 97 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 98 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 99 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 104 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 105 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 106 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 111 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 112 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 113 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 114 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 115 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 120 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 121 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 122 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 127 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 128 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 129 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 130 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 131 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 136 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 141 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 142 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 143 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 144 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 149 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 154 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 155 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 156 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 161 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 162 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 163 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 164 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 169 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 170 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 171 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 172 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 173 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 174 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 175 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 180 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 181 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 182 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 183 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 184 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 189 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 190 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 191 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 192 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 193 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 194 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 195 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 196 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 197 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 202 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 203 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 204 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 205 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 206 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 207 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 208 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 213 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 214 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 215 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 220 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 221 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 222 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 227 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 228 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 229 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 230 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 231 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 236 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 237 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 238 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 243 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 244 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 245 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 246 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 247 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 252 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 253 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 254 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 255 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 256 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 257 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 258 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 259 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 260 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 261 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 262 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 263 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 264 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 265 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 274 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 275 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 276 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 277 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 278 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 287 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 288 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 289 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 290 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 291 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 292 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 293 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 294 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 299 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 300 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 301 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 302 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 303 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 304 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 305 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 306 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 307 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 308 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 309 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 310 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 311 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 312 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 313 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 314 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 315 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 316 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 317 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 322 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 327 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 328 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 329 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 334 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 335 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 336 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 337 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 338 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 339 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 340 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 341 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 342 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 343 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 344 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 349 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 354 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 355 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 356 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 357 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 358 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 359 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 360 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 361 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 362 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 363 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 364 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 369 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 370 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 371 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 372 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 373 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 374 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 375 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 376 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 377 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 378 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 379 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 380 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 385 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 386 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 387 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 388 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 389 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 390 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 391 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 392 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 393 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 394 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 395 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 396 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 397 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 398 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 399 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 400 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 401 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 402 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 403 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 404 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 405 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 406 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 407 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 408 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 409 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 410 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 411 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 412 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 413 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 414 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 415 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 416 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 417 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 418 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 419 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 420 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 425 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 426 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 427 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 428 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 429 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 430 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 431 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 432 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 433 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 434 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 435 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 436 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 437 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 438 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 439 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 440 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 441 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 442 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 443 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 444 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 445 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 446 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 447 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 452 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 453 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 454 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 459 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 460 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 461 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 462 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 463 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 464 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 465 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 466 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 467 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 468 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 469 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 470 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 471 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 472 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 473 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 474 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 475 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 476 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 477 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 478 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 479 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 480 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 481 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 482 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 483 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 484 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 485 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 486 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 487 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 488 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 489 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 490 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 491 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 492 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 493 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 494 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 495 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 496 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 497 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 498 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 499 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 500 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 501 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 502 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 503 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 504 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 505 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 506 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 507 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 508 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 509 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 510 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 511 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 512 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 513 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 514 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 515 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 516 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 517 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 518 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 519 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 520 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 521 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 522 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 523 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 524 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 525 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 526 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 527 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 528 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 529 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 530 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 531 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 532 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 533 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 534 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 535 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 536 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 537 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 538 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 539 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 540 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 541 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 542 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 543 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 544 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 545 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 546 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 547 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 548 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 549 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 550 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 551 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 552 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 553 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 554 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 555 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 556 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 557 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 558 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 559 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 560 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 561 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 562 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 563 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 564 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 565 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 566 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 567 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 568 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 569 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 570 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 571 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 572 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 573 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 574 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 575 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 576 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 577 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 578 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 579 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 580 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 581 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 582 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 583 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 584 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 585 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 586 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 587 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 588 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 589 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 590 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 591 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 592 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 593 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 594 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 595 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 596 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 597 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 598 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 599 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 600 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 601 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 602 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 603 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 604 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 605 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 606 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/high/shard_02/denovo99_s20.cif b/soup/full20/parents/high/shard_02/denovo99_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6a81da0a88f028cec9b16ae32cf64e742fe761ec --- /dev/null +++ b/soup/full20/parents/high/shard_02/denovo99_s20.cif @@ -0,0 +1,616 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 17 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 18 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 23 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 24 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 25 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 26 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 27 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 32 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 33 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 34 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 35 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 36 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 37 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 38 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 43 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 44 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 45 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 46 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 47 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 48 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 49 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 50 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 51 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 52 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 57 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 58 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 59 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 60 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 65 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 66 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 67 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 68 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 69 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 78 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 79 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 80 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 85 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 86 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 87 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 88 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 89 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 90 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 91 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 92 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 93 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 94 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 95 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 96 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 97 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 98 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 99 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 100 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 101 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 102 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 103 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 104 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 105 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 106 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 111 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 112 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 121 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 122 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 123 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 124 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 125 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 130 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 131 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 132 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 137 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 138 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 139 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 140 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 141 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 142 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 143 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 144 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 145 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 146 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 147 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 148 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 149 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 150 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 151 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 152 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 157 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 158 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 159 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 160 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 161 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 162 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 163 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 168 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 169 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 170 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 171 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 172 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 173 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 174 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 175 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 176 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 177 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 178 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 179 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 180 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 181 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 182 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 183 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 184 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 185 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 186 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 187 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 188 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 189 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 190 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 191 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 192 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 193 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 194 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 195 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 196 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 197 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 198 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 199 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 200 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 201 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 202 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 203 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 204 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 205 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 206 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 207 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 208 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 209 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 210 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 211 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 212 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 213 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 214 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 215 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 216 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 217 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 218 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 219 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 220 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 221 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 222 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 223 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 224 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 225 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 226 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 227 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 228 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 229 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 230 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 231 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 232 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 233 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 234 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 235 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 236 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 237 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 238 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 239 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 240 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 241 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 242 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 243 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 244 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 245 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 246 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 247 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 248 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 249 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 250 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 251 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 252 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 253 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 254 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 255 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 256 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 257 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 258 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 259 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 260 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 261 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 262 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 263 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 264 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 265 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 266 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 267 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 268 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 269 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 270 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 275 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 276 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 277 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 282 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 283 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 284 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 285 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 286 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 287 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 288 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 289 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 290 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 291 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 292 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 293 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 294 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 295 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 296 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 297 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 298 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 299 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 300 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 301 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 302 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 303 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 304 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 305 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 306 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 311 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 312 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 313 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 314 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 315 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 316 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 317 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 318 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 319 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 320 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 333 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 334 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 335 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 340 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 341 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 342 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 343 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 344 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 345 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 346 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 347 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 348 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 349 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 350 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 351 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 352 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 353 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 354 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 355 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 356 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 357 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 362 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 363 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 364 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 365 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 366 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 367 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 368 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 369 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 370 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 371 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 372 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 373 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 374 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 375 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 376 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 377 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 378 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 379 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 380 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 381 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 382 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 383 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 384 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 385 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 386 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 387 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 388 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 389 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 390 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 391 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 392 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 393 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 394 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 395 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 400 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 401 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 402 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 403 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 404 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 409 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 410 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 411 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 412 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 413 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 414 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 415 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 416 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 417 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 418 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 419 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 420 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 421 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 422 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 427 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 428 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 429 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 430 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 431 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 432 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 433 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 434 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 435 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 436 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 437 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 438 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 439 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 440 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 441 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 442 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 443 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 444 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 445 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 446 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 447 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 452 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 453 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 454 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 459 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 460 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 461 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 466 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 467 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 468 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 469 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 470 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 471 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 472 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 473 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 474 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 475 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 476 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 477 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 478 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 479 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 480 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 481 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 482 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 483 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 484 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 485 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 486 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 487 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 488 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 489 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 490 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 491 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 492 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 493 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 494 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 495 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 496 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 497 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 498 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 499 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 500 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 505 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 506 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 507 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 508 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 509 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 510 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 511 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 516 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 517 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 518 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 519 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 520 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 521 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 522 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 523 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 524 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 525 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 526 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 527 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 528 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 529 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 530 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 531 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 532 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 533 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 534 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 535 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 536 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 537 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 538 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 539 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 540 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 541 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 542 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 543 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 544 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 545 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 550 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 551 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 552 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 553 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 554 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 555 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 556 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 557 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 558 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 559 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 560 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 561 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 562 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 563 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 564 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 565 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 566 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 567 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 568 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 569 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 570 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 571 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 572 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 573 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 574 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 575 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 576 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 577 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 578 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 579 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 584 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 585 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 586 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 591 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 592 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 593 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 594 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 595 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 600 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_03/denovo11_s20.cif b/soup/full20/parents/high/shard_03/denovo11_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..79ec619ec7baa5b4ae55f74c820266f9e18eeebb --- /dev/null +++ b/soup/full20/parents/high/shard_03/denovo11_s20.cif @@ -0,0 +1,586 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 11 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 12 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 13 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 14 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 15 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 16 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 28 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 29 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 30 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 35 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 36 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 37 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 46 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 47 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 48 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 49 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 54 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 55 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 56 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 61 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 62 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 63 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 64 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 65 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 70 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 71 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 72 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 77 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 82 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 83 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 84 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 89 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 90 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 91 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 96 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 97 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 98 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 103 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 104 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 105 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 106 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 107 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 108 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 109 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 110 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 111 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 112 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 113 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 114 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 115 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 116 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 117 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 122 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 127 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 128 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 129 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 130 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 131 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 132 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 133 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 134 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 135 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 136 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 137 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 138 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 143 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 144 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 145 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 146 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 147 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 148 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 149 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 158 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 159 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 160 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 161 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 162 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 167 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 172 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 173 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 174 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 175 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 176 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 181 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 182 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 183 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 184 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 185 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 190 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 191 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 192 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 197 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 198 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 199 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 200 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 205 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 206 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 207 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 208 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 209 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 214 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 215 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 216 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 217 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 218 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 219 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 224 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 225 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 226 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 227 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 228 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 229 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 230 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 231 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 232 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 233 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 234 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 239 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 240 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 241 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 242 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 243 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 244 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 245 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 246 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 247 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 248 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 249 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 250 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 251 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 252 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 257 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 258 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 259 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 260 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 265 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 266 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 267 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 268 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 269 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 274 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 275 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 276 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 281 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 282 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 283 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 284 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 285 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 286 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 287 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 288 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 289 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 294 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 295 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 296 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 301 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 306 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 307 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 308 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 309 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 310 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 311 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 312 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 313 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 314 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 315 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 316 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 317 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 318 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 319 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 320 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 321 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 322 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 323 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 324 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 325 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 326 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 327 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 328 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 329 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 330 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 331 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 332 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 337 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 338 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 339 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 340 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 341 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 346 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 347 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 348 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 349 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 350 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 351 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 352 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 353 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 354 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 355 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 360 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 361 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 362 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 363 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 368 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 369 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 370 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 375 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 376 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 377 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 378 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 379 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 380 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 381 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 382 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 383 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 384 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 385 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 386 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 387 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 388 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 389 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 390 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 391 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 392 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 393 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 394 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 395 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 396 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 397 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 398 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 399 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 400 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 401 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 402 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 403 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 404 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 405 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 406 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 407 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 408 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 409 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 410 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 411 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 412 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 413 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 414 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 415 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 416 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 417 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 418 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 419 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 420 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 421 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 422 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 423 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 424 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 425 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 426 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 427 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 428 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 429 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 430 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 431 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 432 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 433 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 434 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 435 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 436 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 437 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 438 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 439 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 440 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 441 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 442 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 443 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 444 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 449 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 450 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 451 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 452 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 453 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 458 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 459 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 460 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 465 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 466 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 467 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 468 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 469 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 470 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 471 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 472 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 473 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 474 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 475 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 476 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 477 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 478 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 483 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 484 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 485 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 486 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 487 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 492 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 493 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 494 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 495 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 496 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 497 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 498 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 503 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 504 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 505 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 506 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 507 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 508 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 509 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 510 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 511 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 512 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 513 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 514 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 515 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 516 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 517 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 518 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 519 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 520 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 521 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 522 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 523 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 524 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 525 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 526 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 527 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 528 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 533 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 534 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 535 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 536 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 537 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 538 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 539 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 540 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 541 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 542 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 543 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 544 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 545 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 546 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 547 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 552 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 553 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 554 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 555 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 556 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 557 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 558 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 559 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 560 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 561 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 562 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 563 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 564 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 565 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 566 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 567 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 568 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 569 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 570 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/high/shard_03/denovo135_s20.cif b/soup/full20/parents/high/shard_03/denovo135_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2416a168f0a52cca883051b539c9bd69015e701e --- /dev/null +++ b/soup/full20/parents/high/shard_03/denovo135_s20.cif @@ -0,0 +1,549 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 19 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 24 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 25 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 26 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 27 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 32 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 37 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 42 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 47 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 48 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 49 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 50 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 51 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 52 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 53 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 54 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 55 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 56 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 57 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 58 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 59 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 60 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 61 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 62 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 63 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 64 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 65 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 66 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 67 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 68 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 69 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 70 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 71 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 72 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 73 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 74 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 75 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 76 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 77 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 78 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 79 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 80 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 81 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 82 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 83 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 84 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 85 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 86 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 87 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 88 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 89 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 90 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 91 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 92 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 93 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 94 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 95 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 96 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 97 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 98 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 99 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 100 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 101 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 102 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 103 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 104 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 105 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 106 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 107 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 108 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 109 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 110 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 111 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 112 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 113 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 114 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 115 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 116 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 117 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 118 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 119 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 120 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 121 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 122 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 123 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 124 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 125 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 126 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 127 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 128 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 129 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 130 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 131 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 132 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 133 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 134 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 135 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 136 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 137 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 138 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 139 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 140 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 141 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 142 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 143 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 144 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 145 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 146 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 147 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 148 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 149 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 150 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 151 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 152 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 153 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 154 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 155 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 156 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 157 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 158 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 159 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 160 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 161 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 162 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 163 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 164 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 165 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 166 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 167 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 168 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 169 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 170 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 171 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 172 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 173 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 174 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 175 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 176 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 177 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 178 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 179 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 180 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 181 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 182 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 183 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 184 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 185 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 186 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 187 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 188 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 189 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 190 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 191 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 192 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 193 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 194 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 195 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 196 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 197 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 198 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 199 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 200 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 201 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 202 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 203 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 204 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 205 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 206 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 207 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 208 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 209 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 210 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 211 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 212 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 213 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 214 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 215 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 216 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 217 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 218 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 219 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 220 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 221 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 222 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 223 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 224 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 225 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 226 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 227 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 228 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 229 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 230 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 231 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 232 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 233 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 234 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 235 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 236 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 237 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 238 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 239 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 240 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 241 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 242 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 243 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 244 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 245 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 246 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 247 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 248 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 249 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 250 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 251 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 252 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 253 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 254 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 255 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 256 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 257 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 258 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 259 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 260 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 261 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 262 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 263 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 264 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 265 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 266 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 267 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 268 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 269 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 270 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 271 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 272 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 273 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 274 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 275 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 276 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 277 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 278 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 279 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 280 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 281 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 282 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 283 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 284 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 285 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 286 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 287 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 288 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 289 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 290 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 291 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 292 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 293 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 294 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 295 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 296 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 297 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 298 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 299 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 300 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 301 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 302 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 303 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 304 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 305 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 306 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 307 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 308 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 309 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 310 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 311 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 312 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 313 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 314 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 315 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 316 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 317 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 318 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 319 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 320 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 321 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 322 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 323 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 324 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 325 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 326 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 327 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 328 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 329 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 330 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 331 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 332 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 333 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 334 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 335 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 336 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 337 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 338 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 339 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 340 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 341 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 342 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 343 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 344 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 345 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 346 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 347 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 348 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 349 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 350 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 351 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 352 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 353 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 354 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 355 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 356 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 357 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 358 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 359 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 360 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 361 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 362 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 363 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 364 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 365 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 366 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 367 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 368 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 369 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 370 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 371 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 372 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 373 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 374 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 375 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 376 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 377 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 378 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 379 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 380 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 381 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 382 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 383 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 384 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 385 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 386 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 387 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 388 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 389 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 390 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 391 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 392 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 393 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 394 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 395 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 396 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 397 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 398 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 399 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 400 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 401 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 402 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 403 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 404 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 405 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 406 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 407 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 408 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 409 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 410 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 411 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 412 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 413 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 414 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 415 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 416 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 417 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 418 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 419 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 420 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 421 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 422 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 423 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 424 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 425 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 426 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 427 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 428 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 429 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 430 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 431 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 432 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 433 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 434 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 435 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 436 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 437 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 438 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 439 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 440 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 441 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 442 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 443 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 444 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 445 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 446 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 447 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 448 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 449 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 450 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 451 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 452 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 453 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 454 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 455 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 456 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 457 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 458 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 459 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 460 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 461 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 462 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 463 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 464 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 465 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 466 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 467 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 468 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 469 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 470 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 471 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 472 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 473 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 474 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 475 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 476 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 477 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 478 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 479 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 480 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 481 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 482 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 483 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 484 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 485 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 486 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 487 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 488 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 489 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 490 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 491 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 492 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 493 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 494 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 495 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 496 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 497 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 498 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 499 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 500 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 501 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 502 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 503 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 504 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 505 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 506 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 507 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 508 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 509 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 510 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 511 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 512 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 513 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 514 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 515 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 516 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 517 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 518 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 519 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 520 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 521 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 522 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 523 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 524 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 525 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 526 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 527 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 528 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 529 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 530 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 531 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 532 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 533 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/high/shard_03/denovo177_s20.cif b/soup/full20/parents/high/shard_03/denovo177_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8b45a7ad6f2c87fb5b5ce10a1a41547028df7da2 --- /dev/null +++ b/soup/full20/parents/high/shard_03/denovo177_s20.cif @@ -0,0 +1,585 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 19 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 20 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 21 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 26 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 31 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 32 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 33 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 38 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 39 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 40 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 41 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 42 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 47 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 48 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 49 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 50 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 51 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 60 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 61 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 62 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 63 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 68 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 69 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 70 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 75 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 76 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 77 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 78 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 83 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 84 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 85 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 86 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 87 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 88 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 89 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 94 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 95 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 96 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 97 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 98 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 103 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 104 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 105 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 106 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 107 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 108 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 109 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 110 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 111 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 112 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 113 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 114 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 115 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 116 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 121 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 122 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 123 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 124 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 125 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 126 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 127 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 136 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 137 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 138 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 147 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 148 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 149 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 150 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 151 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 156 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 157 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 162 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 163 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 164 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 165 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 166 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 167 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 168 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 173 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 174 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 175 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 180 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 181 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 182 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 183 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 184 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 189 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 190 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 191 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 192 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 193 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 194 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 195 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 196 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 197 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 198 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 203 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 204 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 205 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 206 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 207 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 208 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 209 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 210 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 211 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 212 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 213 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 214 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 215 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 216 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 217 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 218 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 219 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 220 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 221 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 222 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 223 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 224 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 225 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 226 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 227 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 228 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 233 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 234 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 235 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 236 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 237 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 238 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 239 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 240 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 245 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 246 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 247 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 248 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 249 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 250 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 251 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 252 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 253 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 254 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 259 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 260 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 261 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 262 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 263 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 264 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 265 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 266 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 267 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 268 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 269 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 270 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 271 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 272 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 273 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 274 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 275 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 276 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 277 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 278 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 279 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 280 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 281 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 286 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 287 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 288 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 293 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 298 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 299 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 300 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 305 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 310 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 311 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 312 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 317 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 318 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 319 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 320 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 321 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 322 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 323 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 324 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 325 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 326 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 327 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 328 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 329 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 330 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 331 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 332 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 333 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 334 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 335 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 336 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 337 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 338 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 339 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 340 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 341 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 342 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 347 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 348 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 349 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 350 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 351 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 352 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 353 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 354 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 355 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 356 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 357 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 358 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 359 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 360 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 361 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 362 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 363 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 364 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 365 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 366 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 367 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 368 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 369 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 370 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 371 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 372 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 373 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 374 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 375 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 376 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 377 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 378 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 379 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 380 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 381 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 382 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 383 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 384 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 385 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 386 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 387 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 388 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 389 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 390 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 391 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 392 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 393 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 394 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 395 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 396 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 397 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 398 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 399 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 404 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 405 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 406 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 407 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 408 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 409 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 410 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 411 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 412 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 413 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 414 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 415 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 416 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 417 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 418 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 419 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 424 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 425 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 426 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 427 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 428 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 429 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 430 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 431 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 432 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 433 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 434 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 435 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 436 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 437 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 438 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 439 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 440 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 441 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 442 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 443 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 444 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 445 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 450 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 451 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 452 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 453 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 454 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 455 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 456 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 457 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 458 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 459 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 460 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 461 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 462 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 463 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 464 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 465 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 466 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 467 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 468 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 469 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 470 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 471 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 472 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 473 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 474 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 475 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 476 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 481 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 482 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 483 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 484 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 485 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 486 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 487 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 488 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 489 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 490 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 491 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 492 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 493 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 494 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 495 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 500 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 501 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 502 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 503 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 504 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 505 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 506 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 507 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 508 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 509 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 510 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 511 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 512 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 513 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 514 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 515 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 516 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 517 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 522 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 523 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 524 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 525 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 526 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 527 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 528 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 529 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 530 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 531 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 532 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 537 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 538 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 539 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 540 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 541 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 542 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 543 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 544 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 545 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 546 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 547 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 552 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 553 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 554 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 555 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 556 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 557 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 558 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 559 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 560 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 561 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 562 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 563 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 564 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 565 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 566 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 567 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 568 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 569 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/high/shard_03/denovo178_s20.cif b/soup/full20/parents/high/shard_03/denovo178_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..fe19e93599dfa73886cfcdf1f39ce3435a661586 --- /dev/null +++ b/soup/full20/parents/high/shard_03/denovo178_s20.cif @@ -0,0 +1,625 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 15 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 16 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 17 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 18 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 19 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 24 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 25 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 26 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 27 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 28 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 29 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 30 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 31 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 32 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 33 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 34 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 35 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 36 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 37 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 38 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 39 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 40 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 41 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 42 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 43 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 44 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 45 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 46 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 47 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 48 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 49 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 50 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 51 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 52 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 53 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 54 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 55 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 56 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 57 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 58 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 59 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 60 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 61 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 62 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 63 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 64 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 65 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 66 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 67 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 68 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 69 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 70 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 71 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 72 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 73 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 74 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 75 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 76 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 77 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 78 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 79 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 80 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 81 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 82 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 83 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 84 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 85 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 86 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 87 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 88 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 89 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 90 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 91 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 92 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 93 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 94 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 95 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 96 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 97 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 98 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 99 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 100 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 101 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 102 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 103 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 104 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 105 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 106 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 107 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 108 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 109 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 110 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 111 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 112 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 113 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 114 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 115 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 116 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 117 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 118 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 119 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 120 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 121 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 122 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 123 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 124 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 125 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 126 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 127 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 128 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 129 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 130 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 131 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 132 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 133 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 134 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 135 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 136 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 137 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 138 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 139 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 140 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 141 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 142 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 147 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 148 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 149 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 154 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 155 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 156 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 161 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 162 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 163 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 164 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 165 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 166 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 167 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 168 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 169 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 170 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 171 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 172 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 173 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 174 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 175 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 176 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 181 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 186 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 187 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 188 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 189 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 190 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 191 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 192 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 193 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 194 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 195 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 196 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 197 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 198 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 199 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 200 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 201 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 202 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 203 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 204 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 205 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 206 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 207 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 208 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 209 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 214 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 215 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 216 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 221 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 222 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 223 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 224 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 225 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 226 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 227 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 228 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 233 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 234 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 239 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 240 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 241 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 242 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 243 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 244 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 245 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 246 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 247 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 248 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 249 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 250 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 251 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 252 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 253 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 254 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 255 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 256 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 261 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 262 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 263 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 264 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 265 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 270 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 271 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 272 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 273 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 274 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 275 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 276 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 277 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 278 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 279 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 280 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 281 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 282 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 283 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 284 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 285 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 286 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 287 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 292 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 293 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 294 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 299 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 300 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 301 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 302 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 303 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 304 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 305 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 306 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 307 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 308 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 309 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 310 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 311 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 312 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 313 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 314 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 319 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 320 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 321 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 322 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 323 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 324 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 325 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 326 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 327 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 328 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 329 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 330 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 335 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 336 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 337 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 342 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 343 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 344 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 353 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 354 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 355 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 356 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 357 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 358 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 359 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 360 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 361 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 362 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 363 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 364 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 365 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 366 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 371 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 372 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 373 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 374 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 375 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 376 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 377 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 378 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 379 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 380 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 381 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 382 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 383 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 384 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 385 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 386 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 387 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 388 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 389 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 390 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 391 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 392 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 393 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 394 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 395 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 400 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 401 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 402 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 403 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 404 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 405 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 406 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 407 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 408 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 409 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 410 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 411 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 412 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 413 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 414 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 415 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 416 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 421 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 422 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 423 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 428 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 429 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 430 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 431 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 432 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 433 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 434 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 435 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 436 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 437 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 438 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 439 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 440 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 441 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 442 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 443 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 444 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 445 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 450 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 451 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 452 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 453 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 454 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 455 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 456 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 457 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 458 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 459 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 460 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 461 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 462 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 463 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 464 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 465 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 466 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 467 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 468 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 473 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 474 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 475 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 476 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 477 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 478 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 479 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 480 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 481 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 482 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 483 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 484 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 485 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 486 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 487 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 488 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 489 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 490 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 491 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 492 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 493 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 494 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 495 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 496 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 497 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 498 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 499 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 500 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 501 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 502 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 503 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 504 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 505 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 506 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 507 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 508 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 509 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 510 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 511 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 512 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 513 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 514 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 515 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 516 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 517 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 518 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 519 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 520 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 521 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 522 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 523 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 524 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 525 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 526 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 527 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 528 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 529 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 530 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 531 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 532 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 533 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 534 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 535 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 536 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 537 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 538 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 539 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 540 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 541 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 542 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 543 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 544 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 545 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 546 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 547 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 548 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 549 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 550 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 551 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 552 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 553 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 554 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 555 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 556 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 557 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 558 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 559 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 560 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 561 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 562 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 563 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 564 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 565 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 566 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 567 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 568 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 569 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 570 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 571 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 572 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 573 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 574 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 575 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 576 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 577 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 578 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 579 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 580 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 581 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 582 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 583 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 584 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 585 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 586 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 587 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 588 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 589 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 590 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 591 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 592 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 593 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 594 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 595 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 596 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 597 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 598 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 599 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 600 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 601 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 602 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 603 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 604 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 605 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 606 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 607 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 608 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 609 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/high/shard_03/denovo17_s20.cif b/soup/full20/parents/high/shard_03/denovo17_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..91b0a29675f061eb2e58e908eaabf3493fb68350 --- /dev/null +++ b/soup/full20/parents/high/shard_03/denovo17_s20.cif @@ -0,0 +1,615 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 10 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 15 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 16 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 17 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 18 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 19 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 24 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 25 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 26 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 31 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 32 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 33 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 38 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 39 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 40 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 41 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 42 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 47 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 48 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 49 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 54 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 55 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 60 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 61 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 62 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 67 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 68 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 69 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 74 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 75 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 76 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 77 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 78 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 83 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 84 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 85 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 86 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 87 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 92 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 93 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 94 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 103 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 104 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 105 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 110 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 111 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 112 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 113 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 114 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 115 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 116 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 125 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 126 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 127 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 128 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 129 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 130 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 131 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 132 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 133 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 134 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 135 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 136 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 141 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 142 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 143 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 148 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 149 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 150 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 151 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 156 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 157 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 158 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 159 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 160 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 165 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 166 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 167 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 172 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 173 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 174 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 175 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 176 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 177 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 178 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 183 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 184 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 193 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 194 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 195 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 196 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 197 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 198 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 199 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 200 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 201 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 206 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 207 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 208 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 213 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 214 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 215 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 216 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 217 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 218 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 219 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 220 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 221 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 222 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 223 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 224 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 225 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 226 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 227 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 228 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 229 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 230 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 235 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 236 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 237 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 242 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 243 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 244 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 245 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 246 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 247 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 248 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 253 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 254 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 255 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 264 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 265 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 266 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 271 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 272 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 273 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 278 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 279 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 280 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 281 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 282 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 283 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 284 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 285 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 286 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 287 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 288 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 293 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 294 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 295 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 296 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 297 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 302 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 303 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 304 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 309 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 310 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 311 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 312 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 317 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 318 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 319 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 324 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 325 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 326 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 327 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 332 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 333 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 334 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 335 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 336 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 337 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 338 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 339 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 340 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 341 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 342 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 347 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 348 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 349 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 354 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 355 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 356 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 361 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 362 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 363 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 364 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 365 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 370 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 371 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 372 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 373 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 374 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 379 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 384 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 385 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 386 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 387 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 388 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 389 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 390 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 391 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 392 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 393 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 394 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 395 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 396 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 401 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 402 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 403 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 408 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 409 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 410 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 411 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 412 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 413 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 414 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 415 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 416 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 417 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 418 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 419 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 420 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 425 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 426 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 431 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 436 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 437 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 438 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 439 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 440 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 441 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 442 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 443 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 444 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 445 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 446 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 447 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 448 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 449 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 450 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 451 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 452 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 453 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 454 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 455 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 456 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 461 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 462 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 467 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 468 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 469 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 470 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 471 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 472 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 473 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 478 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 479 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 480 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 481 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 482 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 483 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 484 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 485 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 486 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 487 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 488 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 489 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 490 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 491 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 492 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 497 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 498 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 499 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 500 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 505 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 506 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 507 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 512 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 513 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 514 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 519 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 520 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 521 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 526 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 527 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 528 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 529 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 530 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 531 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 532 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 533 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 534 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 535 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 536 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 537 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 538 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 539 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 544 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 545 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 546 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 547 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 548 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 549 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 550 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 555 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 556 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 557 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 558 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 559 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 564 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 565 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 566 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 567 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 568 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 569 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 570 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 575 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 576 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 577 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 578 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 579 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 580 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 581 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 586 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 587 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 588 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 589 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 590 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 591 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 592 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 593 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 594 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 595 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 596 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 597 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 598 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 599 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_03/denovo180_s20.cif b/soup/full20/parents/high/shard_03/denovo180_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5cb75480fcf36266426b9a3ad90e60b0f553c1d3 --- /dev/null +++ b/soup/full20/parents/high/shard_03/denovo180_s20.cif @@ -0,0 +1,579 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 14 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 15 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 16 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 21 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 22 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 23 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 24 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 25 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 30 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 31 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 32 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 33 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 34 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 35 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 36 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 41 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 46 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 47 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 48 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 49 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 50 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 55 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 56 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 57 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 58 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 59 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 64 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 65 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 66 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 71 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 72 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 73 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 74 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 75 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 80 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 81 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 82 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 83 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 84 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 89 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 90 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 91 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 92 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 93 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 94 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 95 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 96 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 97 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 98 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 99 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 104 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 105 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 106 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 111 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 112 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 113 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 118 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 119 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 120 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 121 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 130 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 135 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 136 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 145 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 150 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 151 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 152 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 153 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 154 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 159 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 160 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 161 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 162 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 163 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 168 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 169 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 170 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 171 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 172 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 173 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 174 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 179 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 180 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 181 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 186 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 187 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 188 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 189 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 190 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 195 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 196 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 197 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 202 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 207 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 208 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 209 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 210 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 211 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 212 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 213 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 214 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 215 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 216 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 217 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 218 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 219 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 220 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 221 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 222 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 227 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 228 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 229 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 230 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 231 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 232 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 233 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 234 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 235 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 236 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 237 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 238 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 239 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 240 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 241 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 242 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 243 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 244 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 245 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 246 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 247 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 248 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 249 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 258 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 259 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 260 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 261 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 262 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 263 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 264 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 265 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 266 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 267 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 268 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 269 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 270 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 271 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 272 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 273 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 274 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 275 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 276 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 277 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 278 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 279 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 280 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 281 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 282 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 283 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 284 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 285 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 286 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 287 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 288 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 289 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 294 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 295 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 296 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 297 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 298 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 299 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 300 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 301 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 302 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 303 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 304 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 305 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 306 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 307 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 308 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 309 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 310 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 311 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 316 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 317 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 318 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 323 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 324 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 325 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 330 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 331 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 332 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 337 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 338 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 339 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 340 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 341 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 342 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 343 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 344 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 349 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 350 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 351 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 356 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 361 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 362 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 363 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 368 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 369 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 370 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 371 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 372 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 373 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 374 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 375 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 376 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 377 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 378 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 379 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 380 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 381 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 382 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 383 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 384 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 385 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 386 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 387 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 388 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 389 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 390 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 391 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 392 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 393 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 398 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 399 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 400 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 401 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 402 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 403 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 404 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 409 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 410 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 411 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 412 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 413 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 414 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 415 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 416 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 417 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 418 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 419 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 420 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 421 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 422 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 423 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 424 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 425 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 426 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 427 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 428 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 437 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 438 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 443 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 444 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 445 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 446 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 447 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 448 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 449 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 450 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 451 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 452 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 453 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 454 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 455 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 456 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 457 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 458 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 459 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 460 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 461 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 462 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 463 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 464 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 465 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 466 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 467 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 468 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 469 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 470 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 471 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 472 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 473 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 474 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 475 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 476 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 477 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 478 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 483 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 484 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 485 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 486 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 487 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 488 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 489 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 490 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 491 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 492 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 493 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 494 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 495 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 496 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 497 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 498 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 499 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 500 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 501 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 502 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 503 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 508 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 509 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 510 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 515 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 516 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 517 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 522 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 523 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 524 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 525 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 526 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 527 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 528 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 533 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 534 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 535 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 536 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 537 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 538 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 539 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 540 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 541 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 542 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 543 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 544 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 545 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 546 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 547 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 552 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 553 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 554 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 555 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 556 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 557 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 562 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 563 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_03/denovo28_s20.cif b/soup/full20/parents/high/shard_03/denovo28_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..73f2b5244db790223e2d0acc30c413a15bd59301 --- /dev/null +++ b/soup/full20/parents/high/shard_03/denovo28_s20.cif @@ -0,0 +1,597 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 11 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 12 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 13 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 18 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 19 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 20 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 21 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 33 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 34 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 35 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 36 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 37 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 42 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 43 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 44 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 49 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 50 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 51 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 56 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 57 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 58 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 63 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 64 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 65 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 70 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 71 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 72 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 77 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 78 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 79 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 80 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 81 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 86 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 87 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 88 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 89 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 90 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 95 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 96 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 97 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 102 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 103 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 104 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 105 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 106 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 107 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 108 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 109 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 114 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 115 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 120 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 121 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 122 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 123 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 124 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 125 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 126 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 131 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 136 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 137 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 138 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 143 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 144 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 145 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 146 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 147 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 152 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 157 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 158 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 159 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 164 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 165 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 170 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 171 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 172 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 173 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 174 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 179 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 180 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 181 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 182 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 183 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 188 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 189 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 202 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 203 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 204 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 209 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 210 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 211 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 216 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 217 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 218 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 223 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 224 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 225 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 226 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 227 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 228 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 229 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 230 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 231 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 232 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 233 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 234 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 235 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 236 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 241 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 242 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 243 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 244 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 245 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 246 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 247 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 248 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 249 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 250 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 251 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 252 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 253 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 254 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 255 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 256 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 257 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 258 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 259 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 260 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 261 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 262 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 263 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 264 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 265 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 266 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 267 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 268 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 269 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 270 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 271 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 272 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 273 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 274 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 275 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 276 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 277 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 278 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 279 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 280 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 281 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 282 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 283 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 284 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 285 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 286 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 287 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 288 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 289 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 290 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 291 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 292 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 293 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 294 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 295 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 296 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 297 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 298 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 299 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 300 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 301 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 302 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 303 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 304 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 305 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 306 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 307 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 308 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 309 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 310 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 311 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 312 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 313 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 314 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 315 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 316 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 317 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 318 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 319 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 320 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 321 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 322 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 323 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 324 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 325 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 326 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 327 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 328 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 329 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 330 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 331 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 332 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 333 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 334 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 335 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 336 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 337 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 338 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 339 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 340 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 341 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 342 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 347 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 348 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 349 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 350 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 351 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 352 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 353 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 354 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 355 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 356 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 357 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 358 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 359 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 360 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 361 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 362 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 363 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 364 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 365 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 366 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 367 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 368 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 369 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 370 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 371 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 372 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 373 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 374 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 375 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 376 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 377 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 378 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 379 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 380 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 381 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 382 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 383 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 384 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 385 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 386 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 387 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 388 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 389 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 390 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 391 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 392 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 393 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 394 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 395 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 396 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 397 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 398 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 399 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 400 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 401 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 402 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 403 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 404 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 405 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 406 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 407 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 408 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 409 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 410 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 411 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 412 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 413 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 414 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 415 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 416 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 417 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 418 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 419 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 420 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 421 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 422 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 423 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 424 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 425 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 426 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 427 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 428 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 429 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 430 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 431 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 432 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 437 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 438 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 439 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 440 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 441 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 442 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 443 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 444 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 449 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 450 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 451 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 452 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 453 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 458 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 459 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 460 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 461 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 462 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 463 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 464 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 465 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 466 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 467 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 468 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 469 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 470 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 471 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 472 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 473 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 474 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 475 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 476 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 477 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 478 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 483 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 484 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 485 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 486 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 487 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 492 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 493 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 494 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 495 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 496 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 497 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 498 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 503 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 504 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 505 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 506 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 507 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 508 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 509 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 510 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 511 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 512 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 513 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 514 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 515 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 516 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 517 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 518 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 519 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 524 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 525 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 526 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 527 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 528 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 529 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 530 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 531 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 532 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 533 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 534 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 535 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 536 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 537 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 538 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 539 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 540 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 541 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 542 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 543 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 544 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 545 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 546 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 547 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 548 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 549 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 550 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 551 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 552 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 553 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 554 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 555 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 556 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 557 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 558 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 559 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 560 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 561 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 562 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 563 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 564 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 565 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 566 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 567 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 568 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 569 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 570 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 571 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 572 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 573 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 574 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 579 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 580 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 581 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/high/shard_03/denovo44_s20.cif b/soup/full20/parents/high/shard_03/denovo44_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..51f3bab90e68f119dafa52fd87771ac2dea71855 --- /dev/null +++ b/soup/full20/parents/high/shard_03/denovo44_s20.cif @@ -0,0 +1,575 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 23 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 24 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 25 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 26 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 27 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 32 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 33 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 42 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 43 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 44 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 45 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 46 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 47 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 48 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 49 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 50 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 55 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 56 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 57 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 58 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 59 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 60 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 61 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 62 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 63 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 64 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 65 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 66 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 67 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 68 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 69 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 70 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 71 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 72 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 73 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 74 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 75 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 76 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 77 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 78 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 79 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 80 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 81 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 82 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 83 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 84 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 85 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 86 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 87 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 88 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 89 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 90 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 91 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 92 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 93 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 94 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 95 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 96 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 97 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 98 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 99 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 100 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 101 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 102 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 103 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 104 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 105 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 106 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 107 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 108 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 109 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 110 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 111 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 112 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 113 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 114 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 115 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 116 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 117 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 118 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 119 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 120 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 121 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 122 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 123 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 124 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 125 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 126 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 127 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 128 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 129 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 130 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 131 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 132 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 133 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 134 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 135 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 136 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 137 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 138 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 139 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 140 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 141 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 142 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 143 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 144 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 145 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 146 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 147 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 148 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 149 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 150 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 151 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 152 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 153 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 154 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 155 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 156 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 157 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 158 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 159 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 160 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 161 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 162 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 163 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 164 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 165 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 166 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 167 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 168 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 169 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 170 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 171 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 172 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 173 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 174 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 179 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 180 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 181 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 182 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 183 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 184 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 185 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 186 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 187 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 188 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 189 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 190 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 191 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 192 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 193 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 194 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 195 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 196 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 197 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 202 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 203 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 204 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 205 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 206 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 207 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 208 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 213 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 214 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 215 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 216 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 217 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 218 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 219 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 220 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 221 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 222 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 223 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 224 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 229 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 230 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 231 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 236 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 237 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 238 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 239 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 240 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 241 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 242 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 243 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 244 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 245 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 246 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 251 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 252 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 261 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 262 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 263 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 264 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 265 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 266 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 267 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 268 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 269 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 270 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 271 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 272 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 273 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 274 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 275 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 276 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 277 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 278 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 279 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 280 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 281 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 282 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 283 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 284 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 285 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 286 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 287 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 288 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 293 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 294 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 295 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 296 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 297 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 298 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 299 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 300 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 301 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 306 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 307 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 308 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 309 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 310 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 311 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 312 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 313 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 314 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 315 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 316 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 317 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 318 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 319 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 320 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 321 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 322 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 323 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 324 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 325 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 330 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 331 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 332 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 333 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 334 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 335 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 336 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 337 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 338 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 339 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 340 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 341 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 346 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 347 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 348 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 349 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 350 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 351 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 352 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 353 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 354 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 355 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 360 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 361 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 362 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 363 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 364 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 365 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 366 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 367 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 368 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 369 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 370 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 371 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 372 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 373 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 374 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 375 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 376 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 377 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 378 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 379 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 380 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 381 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 382 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 383 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 384 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 385 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 386 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 387 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 388 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 389 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 390 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 391 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 392 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 393 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 394 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 395 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 396 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 397 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 398 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 399 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 400 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 401 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 402 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 403 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 404 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 405 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 406 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 407 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 408 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 409 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 410 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 411 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 412 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 413 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 414 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 415 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 416 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 417 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 418 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 419 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 424 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 425 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 426 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 427 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 428 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 429 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 430 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 431 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 432 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 433 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 434 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 435 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 436 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 437 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 438 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 439 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 440 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 441 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 442 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 443 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 444 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 445 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 446 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 447 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 448 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 449 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 454 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 455 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 456 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 457 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 458 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 463 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 464 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 465 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 470 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 471 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 472 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 473 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 474 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 475 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 476 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 481 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 482 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 483 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 488 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 489 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 490 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 491 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 492 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 493 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 494 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 495 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 496 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 497 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 498 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 499 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 500 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 501 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 502 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 503 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 504 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 509 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 510 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 511 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 516 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 517 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 518 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 519 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 520 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 521 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 522 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 523 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 524 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 525 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 526 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 527 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 528 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 529 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 530 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 531 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 532 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 533 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 534 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 535 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 536 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 537 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 538 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 539 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 540 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 541 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 542 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 543 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 544 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 545 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 546 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 547 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 548 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 549 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 550 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 551 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 552 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 553 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 554 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 555 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 556 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 557 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 558 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 559 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/high/shard_03/denovo57_s20.cif b/soup/full20/parents/high/shard_03/denovo57_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..88d398876fda6f37224df123d33587ad594dbe2f --- /dev/null +++ b/soup/full20/parents/high/shard_03/denovo57_s20.cif @@ -0,0 +1,639 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 29 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 30 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 31 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 32 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 33 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 38 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 39 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 40 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 41 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 46 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 47 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 48 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 53 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 54 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 55 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 56 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 57 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 62 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 67 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 68 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 69 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 74 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 75 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 76 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 77 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 78 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 79 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 80 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 85 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 86 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 87 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 88 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 89 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 90 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 91 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 92 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 93 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 94 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 95 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 96 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 105 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 106 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 111 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 112 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 113 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 114 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 119 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 120 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 121 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 122 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 123 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 124 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 125 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 130 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 131 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 132 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 133 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 134 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 139 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 140 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 141 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 146 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 147 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 148 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 149 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 150 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 151 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 152 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 157 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 158 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 159 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 160 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 161 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 162 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 163 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 164 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 169 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 170 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 171 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 172 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 173 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 174 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 175 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 176 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 177 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 178 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 179 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 180 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 185 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 186 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 187 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 188 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 189 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 190 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 191 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 192 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 193 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 194 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 195 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 196 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 197 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 198 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 199 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 200 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 201 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 202 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 203 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 204 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 205 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 206 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 207 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 208 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 209 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 210 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 211 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 212 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 213 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 214 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 215 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 216 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 217 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 218 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 219 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 220 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 221 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 222 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 223 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 224 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 225 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 226 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 227 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 228 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 229 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 230 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 231 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 232 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 233 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 234 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 235 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 236 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 237 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 238 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 239 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 240 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 241 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 242 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 243 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 244 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 245 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 246 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 247 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 248 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 249 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 250 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 251 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 252 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 253 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 254 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 255 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 256 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 257 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 258 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 259 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 260 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 261 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 262 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 263 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 264 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 265 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 266 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 267 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 268 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 269 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 270 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 271 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 272 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 273 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 274 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 275 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 276 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 277 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 278 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 279 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 280 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 281 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 282 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 283 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 284 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 285 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 286 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 287 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 288 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 289 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 290 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 291 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 292 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 293 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 294 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 295 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 296 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 297 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 298 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 299 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 300 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 301 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 302 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 303 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 304 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 305 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 306 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 307 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 308 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 309 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 310 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 311 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 312 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 313 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 314 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 315 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 316 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 317 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 318 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 319 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 320 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 321 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 322 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 323 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 324 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 325 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 326 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 327 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 328 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 329 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 330 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 331 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 332 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 333 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 334 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 335 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 336 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 337 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 338 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 339 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 340 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 341 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 342 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 343 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 344 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 345 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 346 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 347 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 348 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 353 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 354 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 355 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 360 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 361 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 362 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 363 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 364 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 365 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 366 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 367 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 368 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 369 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 370 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 371 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 372 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 373 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 374 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 375 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 376 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 377 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 378 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 379 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 380 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 381 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 382 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 383 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 384 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 385 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 386 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 387 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 388 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 389 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 390 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 391 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 392 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 393 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 394 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 395 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 396 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 397 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 398 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 399 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 400 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 401 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 402 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 403 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 404 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 405 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 406 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 407 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 408 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 409 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 410 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 411 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 412 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 413 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 414 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 415 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 416 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 417 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 418 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 419 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 420 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 421 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 422 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 423 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 424 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 425 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 426 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 427 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 428 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 429 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 430 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 431 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 432 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 433 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 434 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 435 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 436 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 437 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 438 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 439 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 440 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 441 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 442 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 443 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 444 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 445 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 446 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 447 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 448 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 449 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 450 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 451 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 452 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 453 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 454 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 455 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 456 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 457 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 458 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 459 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 460 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 461 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 462 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 463 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 464 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 465 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 466 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 467 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 468 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 469 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 470 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 471 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 472 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 473 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 474 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 475 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 476 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 477 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 478 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 479 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 480 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 481 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 482 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 483 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 484 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 485 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 486 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 487 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 488 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 489 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 490 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 491 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 492 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 493 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 494 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 495 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 496 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 497 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 498 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 499 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 500 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 501 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 502 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 503 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 504 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 505 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 506 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 507 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 508 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 509 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 510 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 511 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 512 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 513 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 514 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 515 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 516 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 517 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 518 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 519 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 520 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 521 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 522 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 523 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 524 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 525 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 526 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 527 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 528 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 529 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 530 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 531 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 532 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 533 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 534 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 535 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 536 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 537 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 538 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 539 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 540 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 541 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 542 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 543 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 544 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 545 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 546 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 547 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 548 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 549 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 550 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 551 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 552 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 553 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 554 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 555 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 556 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 557 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 558 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 559 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 560 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 561 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 562 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 563 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 564 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 565 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 566 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 567 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 568 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 569 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 570 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 571 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 572 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 573 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 574 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 575 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 576 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 577 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 578 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 579 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 580 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 581 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 582 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 583 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 584 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 585 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 586 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 587 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 588 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 589 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 590 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 591 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 592 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 593 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 594 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 595 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 596 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 597 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 598 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 599 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 600 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 601 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 602 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 603 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 604 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 605 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 606 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 607 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 608 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 609 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 610 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 611 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 612 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 613 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 614 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 615 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 616 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 617 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 618 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 619 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 620 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 621 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 622 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 623 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/high/shard_03/denovo62_s20.cif b/soup/full20/parents/high/shard_03/denovo62_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..78bfb6e5bf571cac71fc127af903fc25c6daeb2c --- /dev/null +++ b/soup/full20/parents/high/shard_03/denovo62_s20.cif @@ -0,0 +1,608 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 13 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 14 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 15 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 20 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 21 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 22 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 23 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 24 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 29 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 30 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 31 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 32 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 33 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 34 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 35 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 44 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 45 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 46 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 47 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 48 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 53 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 54 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 55 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 56 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 57 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 62 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 63 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 64 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 69 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 70 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 71 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 72 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 73 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 74 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 75 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 80 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 81 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 82 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 87 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 88 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 89 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 90 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 91 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 92 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 93 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 94 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 95 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 96 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 97 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 98 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 99 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 100 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 101 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 102 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 103 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 104 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 105 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 106 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 107 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 108 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 109 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 110 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 111 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 112 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 113 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 114 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 115 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 116 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 117 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 118 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 119 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 120 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 121 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 126 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 127 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 128 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 133 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 138 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 143 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 144 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 145 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 146 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 147 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 152 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 153 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 154 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 159 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 160 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 161 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 166 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 167 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 172 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 173 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 174 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 175 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 176 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 181 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 186 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 187 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 188 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 189 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 190 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 195 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 196 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 197 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 202 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 203 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 204 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 205 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 206 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 207 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 208 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 209 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 214 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 219 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 220 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 221 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 222 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 223 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 224 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 225 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 226 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 227 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 232 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 233 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 234 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 235 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 240 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 241 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 242 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 247 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 248 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 249 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 254 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 255 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 256 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 257 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 258 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 263 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 264 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 265 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 266 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 267 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 272 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 277 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 278 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 279 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 280 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 281 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 282 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 283 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 284 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 285 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 286 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 287 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 288 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 289 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 290 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 291 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 292 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 293 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 294 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 299 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 300 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 301 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 302 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 307 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 308 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 309 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 310 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 311 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 316 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 317 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 318 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 319 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 320 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 329 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 330 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 331 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 332 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 333 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 334 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 335 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 336 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 337 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 338 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 339 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 340 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 341 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 342 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 343 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 344 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 345 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 346 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 347 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 348 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 349 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 350 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 351 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 352 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 353 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 354 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 355 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 356 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 357 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 358 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 359 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 360 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 361 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 362 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 363 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 364 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 365 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 366 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 367 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 368 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 369 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 370 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 379 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 380 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 381 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 382 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 383 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 384 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 385 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 386 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 387 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 388 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 389 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 390 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 391 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 392 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 393 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 394 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 395 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 396 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 397 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 398 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 399 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 400 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 401 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 402 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 403 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 404 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 405 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 406 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 407 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 408 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 409 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 410 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 411 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 412 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 413 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 414 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 415 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 416 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 417 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 418 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 419 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 420 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 421 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 422 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 423 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 424 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 425 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 426 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 427 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 428 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 429 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 430 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 431 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 432 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 433 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 434 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 435 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 436 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 437 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 438 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 439 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 444 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 445 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 446 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 447 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 448 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 449 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 450 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 451 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 452 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 453 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 454 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 455 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 456 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 457 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 458 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 459 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 460 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 461 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 466 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 467 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 468 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 473 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 474 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 475 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 476 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 477 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 478 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 479 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 480 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 481 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 482 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 483 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 484 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 485 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 486 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 487 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 488 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 489 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 490 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 491 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 492 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 493 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 494 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 495 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 496 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 497 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 498 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 499 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 500 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 501 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 502 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 503 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 504 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 505 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 506 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 507 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 508 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 509 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 510 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 511 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 516 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 517 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 518 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 519 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 520 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 521 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 522 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 523 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 524 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 525 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 526 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 527 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 528 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 529 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 530 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 531 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 536 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 541 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 542 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 543 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 544 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 545 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 546 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 547 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 548 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 549 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 550 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 551 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 552 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 553 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 554 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 555 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 556 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 557 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 558 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 563 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 564 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 565 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 566 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 567 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 568 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 569 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 570 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 571 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 572 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 573 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 574 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 575 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 576 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 577 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 578 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 583 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 584 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 585 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 589 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 590 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 591 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 592 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/high/shard_04/denovo104_s20.cif b/soup/full20/parents/high/shard_04/denovo104_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f12f7ed10e701b6cb983d814b986c6ec37a0b707 --- /dev/null +++ b/soup/full20/parents/high/shard_04/denovo104_s20.cif @@ -0,0 +1,609 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 15 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 16 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 17 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 18 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 19 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 20 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 21 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 26 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 31 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 32 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 33 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 34 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 39 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 40 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 41 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 42 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 43 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 48 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 49 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 50 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 51 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 56 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 57 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 58 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 59 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 64 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 69 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 70 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 75 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 80 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 81 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 82 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 87 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 88 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 89 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 94 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 95 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 96 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 97 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 98 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 103 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 104 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 105 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 106 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 111 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 112 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 117 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 118 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 119 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 120 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 121 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 126 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 127 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 128 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 133 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 134 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 135 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 136 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 137 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 142 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 143 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 144 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 149 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 150 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 151 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 152 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 153 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 158 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 159 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 160 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 161 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 166 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 167 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 168 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 169 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 170 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 171 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 172 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 173 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 174 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 175 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 176 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 177 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 178 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 179 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 180 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 181 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 186 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 187 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 192 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 193 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 194 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 195 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 196 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 197 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 198 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 199 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 200 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 201 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 202 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 203 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 204 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 205 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 206 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 207 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 208 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 209 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 214 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 215 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 216 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 217 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 218 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 219 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 220 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 221 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 222 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 223 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 232 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 233 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 234 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 235 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 240 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 241 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 242 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 247 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 248 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 249 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 250 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 251 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 260 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 261 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 262 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 263 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 264 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 269 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 270 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 271 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 272 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 273 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 282 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 283 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 284 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 289 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 290 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 291 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 296 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 297 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 298 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 303 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 304 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 305 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 306 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 307 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 312 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 313 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 314 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 315 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 316 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 317 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 318 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 319 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 320 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 321 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 330 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 331 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 332 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 333 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 334 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 335 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 336 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 337 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 338 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 339 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 340 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 341 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 342 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 343 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 344 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 345 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 350 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 351 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 352 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 353 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 354 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 355 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 360 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 361 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 362 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 363 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 368 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 369 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 370 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 375 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 376 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 377 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 378 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 379 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 380 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 381 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 382 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 383 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 384 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 385 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 386 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 387 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 388 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 389 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 390 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 391 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 392 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 393 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 394 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 395 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 396 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 397 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 398 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 399 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 400 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 401 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 406 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 407 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 408 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 409 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 410 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 411 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 412 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 417 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 418 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 419 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 420 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 425 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 426 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 435 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 436 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 437 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 438 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 439 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 440 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 441 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 442 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 443 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 444 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 445 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 446 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 447 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 448 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 449 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 450 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 451 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 452 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 453 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 454 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 455 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 456 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 457 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 458 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 459 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 460 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 461 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 462 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 463 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 464 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 465 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 466 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 467 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 468 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 469 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 470 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 471 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 472 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 473 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 474 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 475 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 476 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 477 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 478 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 479 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 480 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 485 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 486 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 487 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 492 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 493 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 494 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 499 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 500 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 501 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 502 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 503 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 504 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 505 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 506 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 507 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 508 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 509 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 514 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 515 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 516 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 517 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 518 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 523 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 524 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 525 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 526 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 527 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 528 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 529 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 530 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 531 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 532 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 533 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 534 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 535 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 536 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 537 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 538 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 539 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 540 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 541 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 542 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 543 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 548 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 549 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 550 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 551 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 552 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 553 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 554 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 555 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 556 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 557 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 558 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 559 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 560 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 561 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 562 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 563 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 564 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 565 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 566 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 567 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 568 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 569 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 570 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 571 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 572 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 573 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 574 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 575 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 576 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 577 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 578 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 579 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 580 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 581 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 582 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 583 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 584 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 585 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 586 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 587 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 588 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 589 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 590 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 591 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 592 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 593 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_04/denovo12_s20.cif b/soup/full20/parents/high/shard_04/denovo12_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e9bf3d2af406cd081468679ace30f49711317b94 --- /dev/null +++ b/soup/full20/parents/high/shard_04/denovo12_s20.cif @@ -0,0 +1,634 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 20 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 21 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 22 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 23 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 24 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 29 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 30 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 31 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 36 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 37 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 38 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 43 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 48 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 49 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 54 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 55 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 56 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 61 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 62 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 63 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 64 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 69 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 70 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 71 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 72 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 73 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 74 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 75 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 80 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 81 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 82 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 83 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 84 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 85 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 86 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 91 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 92 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 93 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 94 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 95 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 100 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 101 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 102 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 107 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 108 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 109 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 110 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 111 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 112 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 113 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 118 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 119 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 120 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 121 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 122 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 123 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 124 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 125 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 126 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 127 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 128 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 129 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 130 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 131 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 132 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 133 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 134 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 135 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 136 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 137 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 138 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 139 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 140 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 141 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 142 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 143 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 144 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 145 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 146 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 147 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 148 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 149 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 150 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 151 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 152 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 153 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 154 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 155 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 156 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 157 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 158 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 159 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 160 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 161 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 162 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 163 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 164 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 165 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 166 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 167 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 168 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 169 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 174 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 175 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 176 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 177 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 178 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 179 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 180 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 181 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 182 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 183 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 184 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 185 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 186 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 187 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 188 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 189 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 190 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 191 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 192 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 193 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 194 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 195 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 196 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 197 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 198 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 199 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 200 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 201 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 202 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 203 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 204 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 205 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 206 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 207 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 208 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 209 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 210 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 211 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 212 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 213 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 214 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 215 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 216 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 217 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 218 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 219 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 220 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 221 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 222 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 223 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 224 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 225 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 226 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 227 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 228 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 229 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 230 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 231 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 232 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 233 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 234 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 235 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 236 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 237 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 238 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 239 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 240 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 241 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 242 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 243 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 244 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 245 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 246 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 247 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 248 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 249 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 250 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 251 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 252 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 253 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 254 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 255 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 256 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 257 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 258 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 259 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 260 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 261 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 262 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 263 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 264 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 265 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 266 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 267 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 268 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 269 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 270 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 271 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 272 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 273 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 274 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 275 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 276 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 277 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 278 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 279 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 280 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 281 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 282 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 283 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 284 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 285 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 286 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 287 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 288 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 289 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 290 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 291 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 292 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 293 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 294 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 295 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 296 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 297 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 298 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 299 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 300 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 301 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 302 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 303 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 304 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 305 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 306 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 307 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 308 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 309 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 310 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 311 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 312 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 313 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 314 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 315 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 316 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 317 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 318 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 319 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 320 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 321 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 322 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 323 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 324 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 325 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 326 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 327 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 328 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 329 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 330 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 331 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 332 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 333 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 334 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 335 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 336 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 337 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 338 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 339 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 340 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 341 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 342 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 343 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 344 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 345 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 346 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 347 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 348 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 349 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 350 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 351 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 352 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 353 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 354 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 355 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 356 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 357 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 358 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 359 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 360 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 361 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 362 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 363 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 364 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 365 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 366 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 367 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 368 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 369 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 370 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 371 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 372 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 373 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 374 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 375 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 376 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 377 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 378 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 379 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 380 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 381 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 382 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 383 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 384 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 385 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 386 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 387 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 388 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 389 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 390 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 391 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 392 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 393 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 394 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 395 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 396 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 397 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 398 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 399 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 400 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 401 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 402 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 403 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 404 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 405 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 406 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 407 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 408 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 409 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 410 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 411 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 412 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 413 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 414 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 415 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 416 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 417 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 418 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 419 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 420 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 421 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 422 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 423 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 424 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 425 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 426 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 427 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 428 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 429 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 430 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 431 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 432 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 433 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 434 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 435 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 436 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 437 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 438 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 439 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 440 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 441 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 442 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 443 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 444 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 445 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 446 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 447 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 448 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 449 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 450 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 451 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 452 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 453 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 454 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 455 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 456 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 457 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 458 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 459 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 460 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 461 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 462 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 463 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 464 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 465 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 466 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 467 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 468 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 469 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 470 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 471 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 472 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 473 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 474 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 475 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 476 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 477 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 478 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 479 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 480 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 481 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 482 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 483 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 484 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 485 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 486 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 487 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 488 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 489 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 490 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 491 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 492 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 493 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 494 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 495 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 496 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 497 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 498 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 499 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 500 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 501 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 502 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 503 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 504 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 505 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 506 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 507 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 508 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 509 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 510 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 511 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 512 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 513 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 514 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 515 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 516 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 517 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 518 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 519 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 520 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 521 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 522 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 523 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 524 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 525 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 526 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 527 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 528 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 529 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 530 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 531 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 532 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 533 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 534 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 535 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 536 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 537 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 538 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 539 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 540 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 541 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 542 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 543 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 544 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 545 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 546 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 547 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 548 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 549 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 550 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 551 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 552 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 553 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 554 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 555 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 556 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 557 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 558 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 559 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 560 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 561 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 562 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 563 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 564 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 565 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 566 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 567 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 568 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 569 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 570 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 571 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 572 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 573 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 574 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 575 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 576 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 577 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 578 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 579 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 580 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 581 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 582 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 583 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 584 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 585 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 586 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 587 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 588 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 589 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 590 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 591 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 592 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 593 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 594 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 595 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 596 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 597 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 598 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 599 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 600 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 601 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 602 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 603 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 604 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 605 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 606 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 607 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 608 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 609 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 610 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 611 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 612 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 613 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 614 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 615 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 616 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 617 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 618 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_04/denovo132_s20.cif b/soup/full20/parents/high/shard_04/denovo132_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..296f2b66ae423fc23bad3fbe804605d27700aa5f --- /dev/null +++ b/soup/full20/parents/high/shard_04/denovo132_s20.cif @@ -0,0 +1,602 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 15 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 16 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 17 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 18 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 19 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 24 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 29 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 30 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 31 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 36 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 37 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 54 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 55 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 56 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 61 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 62 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 63 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 64 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 65 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 70 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 75 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 76 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 77 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 78 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 79 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 80 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 81 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 86 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 87 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 88 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 89 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 94 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 99 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 100 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 101 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 106 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 107 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 108 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 109 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 110 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 111 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 112 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 117 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 118 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 119 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 124 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 125 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 126 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 135 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 136 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 137 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 142 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 143 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 144 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 145 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 146 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 151 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 152 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 153 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 158 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 159 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 160 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 161 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 162 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 167 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 168 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 169 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 174 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 179 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 180 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 181 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 182 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 183 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 184 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 185 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 186 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 187 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 188 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 189 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 190 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 191 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 192 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 193 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 194 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 195 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 196 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 197 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 198 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 199 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 200 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 201 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 202 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 203 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 204 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 205 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 206 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 207 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 212 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 213 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 214 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 215 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 216 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 221 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 222 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 223 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 228 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 229 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 230 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 235 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 236 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 237 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 238 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 239 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 240 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 241 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 242 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 243 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 244 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 245 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 246 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 247 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 248 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 249 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 254 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 255 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 256 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 257 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 258 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 259 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 260 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 261 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 262 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 263 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 264 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 265 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 266 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 267 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 268 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 269 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 274 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 279 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 280 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 281 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 282 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 283 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 284 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 285 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 290 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 291 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 292 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 297 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 298 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 299 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 304 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 305 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 306 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 307 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 308 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 309 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 310 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 315 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 316 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 317 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 322 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 323 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 324 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 325 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 326 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 327 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 332 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 333 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 334 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 335 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 336 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 337 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 338 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 343 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 344 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 345 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 346 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 351 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 352 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 353 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 354 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 355 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 356 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 357 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 362 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 367 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 368 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 369 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 370 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 379 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 380 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 381 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 386 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 387 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 388 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 389 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 390 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 395 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 396 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 401 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 402 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 403 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 404 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 409 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 410 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 411 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 416 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 417 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 418 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 419 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 424 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 429 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 430 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 435 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 436 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 437 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 438 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 439 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 440 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 441 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 442 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 443 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 444 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 445 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 446 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 447 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 452 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 453 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 454 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 455 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 456 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 457 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 458 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 459 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 460 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 461 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 462 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 463 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 464 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 465 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 466 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 467 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 468 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 469 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 470 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 471 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 472 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 477 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 478 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 479 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 480 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 481 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 482 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 483 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 484 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 485 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 486 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 487 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 492 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 493 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 494 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 495 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 496 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 497 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 498 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 503 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 504 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 505 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 506 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 507 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 508 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 509 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 510 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 511 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 512 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 513 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 514 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 515 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 516 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 517 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 518 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 519 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 520 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 521 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 522 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 523 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 524 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 525 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 526 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 527 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 528 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 529 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 530 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 531 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 532 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 533 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 534 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 535 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 536 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 537 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 538 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 539 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 540 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 541 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 542 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 543 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 544 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 545 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 546 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 547 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 548 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 549 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 550 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 551 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 552 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 553 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 554 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 559 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 560 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 561 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 562 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 563 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 564 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 565 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 566 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 567 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 568 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 569 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 570 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 575 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 576 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 577 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 578 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 579 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 580 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 581 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 582 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 583 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 584 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 585 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 586 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_04/denovo149_s20.cif b/soup/full20/parents/high/shard_04/denovo149_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f09548e8395c940e618ef17292183309e9e66514 --- /dev/null +++ b/soup/full20/parents/high/shard_04/denovo149_s20.cif @@ -0,0 +1,630 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 10 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 11 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 12 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 13 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 18 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 19 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 20 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 21 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 22 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 23 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 24 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 29 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 30 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 35 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 36 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 37 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 38 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 43 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 44 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 45 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 50 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 51 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 52 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 53 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 54 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 59 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 60 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 61 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 66 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 67 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 68 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 69 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 70 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 71 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 72 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 77 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 78 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 79 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 88 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 89 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 90 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 95 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 96 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 97 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 98 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 99 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 104 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 105 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 106 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 107 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 108 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 109 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 110 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 119 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 120 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 121 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 126 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 127 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 128 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 129 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 130 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 131 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 132 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 137 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 138 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 139 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 140 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 141 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 146 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 147 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 148 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 153 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 154 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 155 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 156 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 157 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 158 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 159 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 160 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 161 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 162 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 163 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 164 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 165 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 166 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 167 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 168 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 169 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 170 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 171 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 172 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 173 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 174 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 175 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 176 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 177 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 178 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 179 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 180 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 181 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 182 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 183 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 184 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 185 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 186 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 187 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 188 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 189 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 190 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 191 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 192 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 193 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 194 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 195 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 200 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 201 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 202 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 207 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 208 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 209 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 210 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 211 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 212 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 213 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 218 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 219 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 220 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 225 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 226 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 227 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 228 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 229 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 230 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 231 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 232 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 233 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 234 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 235 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 236 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 237 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 238 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 239 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 240 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 241 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 242 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 243 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 244 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 245 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 246 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 247 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 248 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 249 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 250 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 251 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 252 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 253 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 254 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 259 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 260 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 261 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 262 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 263 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 264 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 265 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 266 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 267 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 268 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 269 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 270 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 271 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 272 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 273 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 274 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 275 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 276 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 277 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 278 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 279 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 280 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 281 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 282 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 283 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 284 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 285 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 286 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 287 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 288 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 289 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 290 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 291 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 292 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 293 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 294 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 295 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 296 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 297 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 298 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 299 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 300 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 301 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 302 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 303 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 304 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 305 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 306 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 307 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 308 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 309 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 310 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 311 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 312 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 313 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 314 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 315 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 316 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 317 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 318 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 319 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 320 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 321 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 322 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 323 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 324 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 325 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 326 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 327 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 328 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 329 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 330 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 331 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 332 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 333 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 334 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 335 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 336 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 337 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 338 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 339 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 340 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 341 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 342 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 343 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 344 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 345 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 346 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 347 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 348 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 349 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 350 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 351 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 352 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 353 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 354 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 355 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 356 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 357 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 358 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 359 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 360 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 361 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 362 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 363 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 364 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 365 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 366 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 367 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 368 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 369 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 370 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 371 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 372 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 373 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 374 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 375 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 376 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 377 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 378 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 379 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 380 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 381 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 382 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 383 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 384 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 385 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 386 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 387 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 388 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 389 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 390 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 391 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 392 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 393 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 394 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 395 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 396 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 397 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 398 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 399 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 400 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 401 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 402 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 403 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 404 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 405 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 406 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 407 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 408 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 409 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 410 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 411 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 412 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 413 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 414 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 415 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 416 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 417 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 418 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 419 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 420 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 421 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 422 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 423 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 424 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 425 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 426 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 427 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 428 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 429 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 430 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 431 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 432 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 433 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 434 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 435 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 436 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 437 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 438 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 439 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 440 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 441 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 442 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 443 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 444 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 445 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 446 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 447 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 448 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 449 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 450 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 451 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 452 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 453 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 454 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 455 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 456 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 457 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 458 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 459 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 460 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 461 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 462 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 463 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 464 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 465 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 466 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 467 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 468 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 469 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 470 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 471 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 472 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 473 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 474 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 475 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 476 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 477 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 478 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 479 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 480 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 481 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 482 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 483 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 484 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 485 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 486 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 487 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 488 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 489 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 490 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 491 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 492 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 493 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 494 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 495 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 496 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 497 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 498 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 499 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 500 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 501 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 502 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 503 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 504 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 505 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 506 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 507 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 508 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 509 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 510 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 511 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 512 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 513 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 514 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 515 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 516 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 517 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 518 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 519 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 520 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 521 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 522 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 523 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 524 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 525 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 526 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 527 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 528 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 529 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 530 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 531 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 532 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 533 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 534 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 535 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 536 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 537 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 538 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 539 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 540 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 541 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 542 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 543 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 544 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 545 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 546 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 547 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 548 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 549 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 550 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 551 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 552 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 553 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 554 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 555 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 556 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 557 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 558 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 559 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 560 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 561 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 562 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 563 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 564 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 565 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 566 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 567 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 568 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 569 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 570 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 571 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 572 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 573 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 574 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 575 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 576 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 577 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 578 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 579 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 580 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 581 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 582 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 583 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 584 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 585 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 586 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 587 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 588 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 589 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 590 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 591 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 592 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 593 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 594 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 595 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 596 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 597 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 598 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 599 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 600 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 601 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 602 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 603 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 604 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 605 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 606 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 607 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 608 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 609 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 610 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 611 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 612 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 613 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 614 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/high/shard_04/denovo165_s20.cif b/soup/full20/parents/high/shard_04/denovo165_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..720dd86a87b83c78ce257777b9a0ef1d58995d72 --- /dev/null +++ b/soup/full20/parents/high/shard_04/denovo165_s20.cif @@ -0,0 +1,579 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 10 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 11 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 12 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 17 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 18 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 23 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 24 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 25 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 26 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 27 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 32 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 33 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 34 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 35 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 40 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 41 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 42 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 47 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 52 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 53 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 54 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 55 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 56 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 61 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 62 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 63 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 64 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 65 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 66 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 67 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 72 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 73 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 78 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 79 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 84 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 85 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 86 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 91 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 92 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 93 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 98 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 99 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 100 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 101 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 110 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 111 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 112 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 117 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 118 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 119 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 120 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 121 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 122 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 123 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 124 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 125 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 126 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 127 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 128 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 129 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 130 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 131 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 132 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 133 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 134 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 135 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 136 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 137 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 138 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 139 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 140 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 141 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 142 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 143 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 144 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 145 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 146 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 147 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 148 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 149 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 150 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 151 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 152 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 153 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 154 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 155 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 156 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 157 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 158 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 159 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 160 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 161 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 162 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 163 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 164 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 165 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 166 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 167 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 168 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 169 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 170 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 171 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 172 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 173 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 174 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 179 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 180 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 181 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 182 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 183 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 184 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 185 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 186 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 187 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 188 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 189 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 190 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 191 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 192 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 193 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 194 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 195 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 196 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 197 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 198 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 199 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 200 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 201 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 202 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 203 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 204 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 205 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 206 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 207 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 208 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 209 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 210 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 211 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 212 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 213 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 214 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 215 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 216 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 217 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 222 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 223 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 224 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 225 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 226 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 227 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 228 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 229 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 230 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 231 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 232 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 233 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 234 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 235 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 236 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 237 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 242 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 243 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 248 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 253 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 254 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 255 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 256 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 265 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 266 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 267 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 268 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 269 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 270 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 271 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 272 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 273 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 274 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 275 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 276 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 277 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 278 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 279 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 280 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 281 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 282 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 283 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 284 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 285 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 286 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 287 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 288 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 289 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 290 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 291 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 292 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 293 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 294 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 295 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 296 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 297 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 298 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 299 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 300 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 301 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 302 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 303 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 304 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 305 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 306 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 307 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 308 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 309 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 310 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 311 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 312 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 313 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 314 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 315 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 316 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 317 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 318 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 319 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 320 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 321 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 322 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 323 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 324 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 325 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 326 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 327 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 328 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 329 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 330 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 331 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 332 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 333 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 334 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 335 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 336 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 337 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 338 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 339 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 340 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 341 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 342 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 343 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 344 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 345 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 346 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 347 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 348 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 349 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 350 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 351 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 352 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 353 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 354 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 355 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 356 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 357 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 358 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 359 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 360 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 361 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 362 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 363 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 364 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 365 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 366 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 367 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 368 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 369 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 370 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 371 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 372 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 373 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 374 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 375 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 376 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 377 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 378 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 379 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 380 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 381 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 382 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 383 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 384 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 385 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 386 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 387 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 388 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 389 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 390 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 391 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 392 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 393 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 394 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 395 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 400 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 401 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 402 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 403 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 404 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 405 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 406 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 407 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 408 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 409 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 410 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 411 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 412 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 413 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 414 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 415 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 416 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 417 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 418 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 419 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 420 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 421 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 422 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 423 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 424 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 425 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 426 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 427 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 428 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 429 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 430 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 431 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 432 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 433 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 434 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 435 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 436 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 437 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 438 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 439 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 444 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 445 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 446 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 447 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 448 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 449 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 450 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 451 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 452 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 457 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 458 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 459 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 460 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 461 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 462 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 463 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 464 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 465 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 466 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 467 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 468 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 469 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 470 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 471 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 472 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 473 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 474 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 475 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 476 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 477 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 478 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 479 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 480 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 481 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 482 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 483 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 484 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 485 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 486 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 487 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 488 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 489 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 490 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 491 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 492 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 493 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 494 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 495 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 496 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 497 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 498 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 499 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 500 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 501 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 502 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 503 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 504 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 505 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 506 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 507 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 508 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 509 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 510 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 511 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 512 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 513 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 514 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 515 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 520 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 521 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 522 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 523 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 524 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 525 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 526 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 527 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 528 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 529 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 530 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 531 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 532 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 533 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 534 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 535 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 536 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 537 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 538 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 539 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 540 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 541 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 542 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 543 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 544 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 545 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 546 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 547 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 548 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 549 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 550 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 551 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 552 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 553 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 554 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 555 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 556 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 557 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 558 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 559 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 560 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 561 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 562 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 563 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/high/shard_04/denovo188_s20.cif b/soup/full20/parents/high/shard_04/denovo188_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..1f0ff3cde98047970a5f2fa06245474389c2649e --- /dev/null +++ b/soup/full20/parents/high/shard_04/denovo188_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 14 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 15 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 16 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 17 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 18 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 23 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 24 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 25 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 26 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 31 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 32 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 33 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 34 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 35 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 36 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 37 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 42 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 43 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 48 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 53 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 54 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 55 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 56 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 57 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 62 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 63 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 64 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 65 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 66 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 71 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 72 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 73 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 74 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 75 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 80 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 81 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 82 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 87 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 88 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 93 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 94 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 99 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 100 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 101 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 102 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 103 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 104 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 105 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 106 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 107 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 108 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 109 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 110 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 115 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 116 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 117 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 122 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 123 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 124 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 129 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 130 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 131 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 136 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 137 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 138 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 143 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 144 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 145 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 146 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 147 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 152 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 153 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 154 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 159 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 160 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 161 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 162 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 167 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 172 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 173 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 174 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 175 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 176 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 181 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 182 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 183 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 184 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 189 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 190 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 191 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 192 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 193 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 194 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 195 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 196 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 197 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 198 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 199 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 200 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 201 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 202 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 203 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 204 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 205 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 206 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 207 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 212 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 213 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 214 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 215 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 216 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 217 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 218 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 219 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 220 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 221 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 222 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 223 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 224 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 225 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 226 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 227 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 228 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 229 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 230 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 231 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 232 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 233 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 234 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 235 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 236 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 237 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 238 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 239 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 240 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 241 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 242 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 243 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 244 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 245 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 246 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 247 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 248 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 249 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 250 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 251 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 252 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 253 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 254 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 255 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 256 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 257 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 258 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 259 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 260 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 261 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 262 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 263 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 264 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 265 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 266 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 267 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 268 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 269 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 270 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 271 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 272 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 273 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 274 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 275 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 280 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 281 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 282 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 283 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 284 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 289 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 294 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 295 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 296 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 297 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 298 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 299 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 300 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 301 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 302 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 307 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 308 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 309 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 310 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 311 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 312 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 313 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 314 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 315 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 316 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 317 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 322 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 323 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 324 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 325 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 326 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 327 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 328 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 329 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 330 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 335 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 336 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 337 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 342 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 343 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 344 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 345 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 346 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 347 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 348 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 349 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 354 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 355 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 356 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 361 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 362 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 363 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 364 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 365 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 366 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 367 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 368 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 369 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 370 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 375 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 376 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 377 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 378 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 379 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 380 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 381 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 382 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 383 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 384 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 385 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 386 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 387 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 388 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 389 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 390 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 391 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 392 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 397 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 398 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 399 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 400 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 401 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 402 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 403 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 404 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 409 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 410 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 411 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 412 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 413 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 414 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 415 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 416 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 417 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 418 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 419 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 420 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 421 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 422 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 423 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 424 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 425 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 426 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 427 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 428 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 429 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 430 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 431 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 432 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 433 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 434 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 439 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 440 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 441 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 442 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 447 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 448 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 449 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 450 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 451 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 452 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 453 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 454 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 455 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 456 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 457 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 458 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 459 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 460 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 461 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 462 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 467 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 468 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 469 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 470 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 471 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 472 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 473 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 474 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 475 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 476 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 477 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 478 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 479 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 480 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 481 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 482 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 483 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 484 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 485 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 486 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 487 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 488 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 489 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 490 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 491 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 492 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 497 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 498 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 499 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 500 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 501 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 502 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 503 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 504 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 505 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 506 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 507 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 508 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 509 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 510 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 511 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 512 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 513 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 514 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 515 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 516 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 517 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 518 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 519 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 520 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 521 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 522 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 523 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 524 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 525 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 526 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 527 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 528 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 529 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 530 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 531 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 532 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 533 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 534 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 535 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 536 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 537 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 538 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 539 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 540 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 541 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 542 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 543 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 552 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 553 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 554 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 555 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 556 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 561 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 562 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 563 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 564 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 565 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 566 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 567 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 568 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 569 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 570 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 571 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 572 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 573 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 574 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 575 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 576 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 577 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 578 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_04/denovo189_s20.cif b/soup/full20/parents/high/shard_04/denovo189_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d099948cef427251f75e916363b9a33b1343197d --- /dev/null +++ b/soup/full20/parents/high/shard_04/denovo189_s20.cif @@ -0,0 +1,595 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 13 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 14 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 15 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 16 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 29 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 30 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 35 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 36 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 37 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 38 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 39 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 44 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 45 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 46 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 51 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 52 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 53 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 58 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 63 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 68 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 69 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 70 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 75 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 80 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 81 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 82 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 83 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 84 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 85 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 86 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 87 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 88 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 89 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 90 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 91 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 92 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 93 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 94 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 95 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 100 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 101 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 102 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 103 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 104 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 105 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 106 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 111 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 112 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 113 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 114 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 115 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 120 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 121 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 122 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 127 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 128 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 129 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 130 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 131 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 136 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 137 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 138 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 143 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 144 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 145 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 146 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 147 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 148 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 149 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 154 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 155 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 156 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 161 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 162 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 163 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 164 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 165 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 170 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 171 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 172 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 173 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 174 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 179 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 180 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 185 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 186 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 191 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 196 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 197 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 198 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 199 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 200 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 205 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 206 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 207 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 208 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 209 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 214 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 215 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 216 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 217 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 222 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 223 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 224 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 229 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 230 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 231 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 232 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 233 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 234 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 235 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 236 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 237 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 238 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 239 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 240 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 241 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 242 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 247 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 248 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 249 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 250 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 251 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 252 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 253 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 254 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 255 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 256 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 257 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 258 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 259 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 260 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 261 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 262 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 263 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 264 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 265 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 266 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 267 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 268 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 269 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 274 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 275 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 276 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 277 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 278 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 283 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 284 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 285 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 286 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 287 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 288 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 289 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 290 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 291 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 292 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 293 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 294 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 299 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 300 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 301 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 302 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 307 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 308 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 309 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 310 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 311 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 312 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 313 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 314 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 315 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 316 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 317 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 318 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 319 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 320 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 321 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 322 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 323 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 324 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 325 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 326 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 327 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 328 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 329 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 330 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 331 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 332 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 333 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 334 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 335 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 336 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 337 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 342 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 343 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 344 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 345 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 346 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 347 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 348 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 353 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 354 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 355 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 356 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 357 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 358 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 359 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 360 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 361 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 362 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 367 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 368 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 369 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 370 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 371 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 372 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 373 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 374 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 375 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 376 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 377 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 378 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 379 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 380 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 381 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 382 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 383 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 384 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 385 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 386 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 387 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 388 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 389 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 390 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 391 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 392 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 393 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 394 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 395 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 396 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 397 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 398 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 399 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 400 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 401 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 402 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 403 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 404 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 405 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 406 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 407 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 408 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 409 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 410 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 411 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 412 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 413 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 414 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 415 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 416 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 417 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 418 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 419 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 420 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 425 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 426 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 427 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 428 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 429 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 430 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 431 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 432 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 433 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 434 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 435 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 436 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 437 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 438 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 439 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 440 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 441 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 442 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 443 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 444 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 445 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 446 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 447 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 448 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 449 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 450 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 451 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 452 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 453 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 454 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 455 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 456 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 457 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 458 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 459 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 460 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 461 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 462 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 467 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 468 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 469 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 470 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 471 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 472 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 473 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 474 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 475 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 476 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 477 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 478 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 479 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 480 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 485 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 486 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 487 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 488 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 489 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 490 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 491 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 492 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 493 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 494 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 495 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 496 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 497 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 498 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 499 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 500 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 501 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 502 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 507 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 508 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 509 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 510 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 511 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 512 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 513 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 518 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 519 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 524 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 525 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 530 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 531 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 532 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 533 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 534 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 535 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 536 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 541 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 542 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 543 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 544 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 545 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 546 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 547 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 548 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 549 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 550 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 551 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 556 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 561 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 562 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 563 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 564 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 569 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 570 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 571 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 572 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 573 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 578 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 579 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/high/shard_04/denovo39_s20.cif b/soup/full20/parents/high/shard_04/denovo39_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e0191f428b5fd9198580588873565c54276560be --- /dev/null +++ b/soup/full20/parents/high/shard_04/denovo39_s20.cif @@ -0,0 +1,623 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 13 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 14 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 15 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 20 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 21 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 22 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 27 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 28 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 29 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 34 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 35 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 36 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 37 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 50 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 51 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 52 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 57 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 58 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 59 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 64 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 65 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 66 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 67 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 68 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 69 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 70 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 75 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 76 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 77 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 78 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 79 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 80 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 81 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 86 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 87 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 88 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 93 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 94 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 95 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 96 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 97 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 98 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 99 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 100 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 101 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 102 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 103 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 104 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 105 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 106 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 107 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 108 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 109 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 110 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 111 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 112 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 121 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 122 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 123 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 124 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 125 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 126 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 127 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 132 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 133 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 142 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 147 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 148 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 149 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 150 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 151 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 156 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 157 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 158 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 163 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 168 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 169 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 170 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 171 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 172 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 177 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 178 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 179 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 180 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 185 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 186 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 187 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 188 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 189 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 190 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 191 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 192 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 193 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 194 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 195 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 196 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 197 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 198 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 199 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 200 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 201 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 202 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 207 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 208 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 209 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 214 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 215 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 216 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 217 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 218 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 219 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 220 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 221 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 222 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 223 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 224 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 225 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 226 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 227 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 228 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 229 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 230 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 231 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 232 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 233 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 234 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 235 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 236 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 237 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 238 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 239 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 240 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 241 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 242 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 247 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 248 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 249 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 250 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 251 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 252 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 253 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 258 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 259 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 260 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 261 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 266 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 267 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 268 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 269 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 270 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 271 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 272 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 273 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 274 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 275 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 276 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 277 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 278 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 279 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 284 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 285 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 286 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 287 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 288 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 289 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 290 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 291 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 292 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 293 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 294 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 295 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 296 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 297 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 298 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 299 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 300 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 305 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 306 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 311 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 316 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 317 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 318 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 319 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 320 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 321 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 322 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 323 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 324 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 325 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 326 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 327 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 328 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 329 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 330 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 331 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 332 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 333 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 334 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 335 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 336 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 337 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 338 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 339 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 340 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 341 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 342 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 343 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 344 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 345 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 346 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 347 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 348 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 349 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 350 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 351 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 356 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 357 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 358 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 359 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 360 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 361 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 362 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 367 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 368 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 369 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 370 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 375 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 376 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 377 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 378 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 379 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 380 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 381 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 382 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 383 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 384 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 385 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 386 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 387 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 388 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 389 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 390 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 391 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 392 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 393 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 394 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 395 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 396 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 397 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 398 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 399 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 400 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 401 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 402 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 403 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 404 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 405 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 406 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 407 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 408 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 409 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 410 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 411 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 412 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 413 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 414 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 415 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 416 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 417 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 418 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 419 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 420 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 421 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 422 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 423 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 428 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 429 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 430 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 431 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 432 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 433 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 434 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 435 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 436 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 437 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 438 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 439 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 440 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 441 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 442 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 443 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 444 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 449 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 450 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 451 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 452 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 453 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 454 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 455 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 456 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 457 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 458 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 459 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 460 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 461 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 462 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 463 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 464 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 465 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 466 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 467 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 468 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 469 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 470 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 471 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 472 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 473 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 474 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 475 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 476 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 477 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 478 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 479 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 480 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 481 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 482 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 483 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 484 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 485 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 486 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 487 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 488 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 489 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 490 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 491 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 492 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 493 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 494 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 495 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 496 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 497 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 498 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 499 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 500 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 501 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 502 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 503 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 504 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 505 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 506 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 507 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 508 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 509 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 510 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 511 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 512 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 513 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 514 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 515 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 516 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 517 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 518 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 519 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 520 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 521 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 522 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 523 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 524 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 525 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 526 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 527 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 528 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 529 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 530 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 531 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 532 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 533 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 534 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 535 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 536 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 537 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 538 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 539 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 540 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 541 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 542 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 543 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 544 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 545 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 546 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 547 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 548 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 549 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 550 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 551 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 552 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 553 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 554 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 555 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 556 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 557 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 558 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 559 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 560 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 561 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 562 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 563 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 564 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 565 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 566 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 567 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 568 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 569 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 570 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 571 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 572 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 573 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 574 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 575 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 576 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 577 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 578 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 579 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 580 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 585 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 586 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 591 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 592 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 593 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 594 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 595 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 596 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 597 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 598 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 599 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 600 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 601 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 602 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 603 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 604 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 605 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 606 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 607 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_04/denovo42_s20.cif b/soup/full20/parents/high/shard_04/denovo42_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c830bebbdabd20cbf52820fb225f5f53daeda355 --- /dev/null +++ b/soup/full20/parents/high/shard_04/denovo42_s20.cif @@ -0,0 +1,617 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 15 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 16 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 17 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 18 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 32 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 33 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 34 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 35 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 36 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 37 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 38 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 43 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 44 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 45 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 46 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 47 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 52 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 53 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 54 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 55 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 56 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 57 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 58 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 63 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 64 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 65 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 66 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 67 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 68 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 69 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 74 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 75 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 88 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 89 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 90 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 95 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 96 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 97 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 98 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 99 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 100 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 101 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 106 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 107 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 108 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 109 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 110 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 115 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 116 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 117 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 122 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 123 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 124 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 125 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 126 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 127 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 128 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 133 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 134 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 135 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 136 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 137 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 138 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 139 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 140 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 141 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 142 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 143 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 144 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 149 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 150 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 151 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 156 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 161 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 162 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 163 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 164 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 169 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 170 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 171 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 172 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 173 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 174 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 175 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 176 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 177 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 178 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 179 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 180 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 185 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 186 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 187 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 192 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 193 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 194 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 195 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 196 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 197 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 198 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 199 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 200 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 201 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 202 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 203 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 204 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 205 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 206 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 207 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 208 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 209 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 210 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 211 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 212 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 217 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 218 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 219 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 220 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 221 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 222 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 223 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 224 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 225 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 226 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 227 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 228 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 229 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 230 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 231 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 232 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 233 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 234 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 235 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 236 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 237 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 238 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 239 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 240 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 241 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 242 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 243 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 244 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 245 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 246 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 247 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 248 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 249 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 250 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 251 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 252 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 253 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 254 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 255 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 256 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 257 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 258 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 259 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 260 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 261 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 262 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 263 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 264 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 265 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 266 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 267 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 268 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 269 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 270 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 275 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 276 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 277 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 278 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 279 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 280 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 285 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 286 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 287 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 288 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 289 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 294 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 295 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 296 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 297 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 298 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 303 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 304 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 305 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 306 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 307 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 308 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 309 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 314 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 315 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 316 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 317 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 318 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 319 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 320 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 321 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 322 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 323 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 328 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 329 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 330 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 335 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 336 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 337 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 342 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 343 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 344 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 345 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 346 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 347 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 348 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 349 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 350 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 351 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 352 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 353 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 358 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 359 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 360 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 361 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 362 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 363 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 364 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 365 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 366 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 367 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 368 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 369 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 370 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 371 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 372 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 373 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 374 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 375 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 376 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 377 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 378 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 379 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 380 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 381 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 386 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 387 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 388 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 389 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 390 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 391 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 392 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 393 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 394 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 395 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 400 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 401 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 402 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 403 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 404 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 409 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 410 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 411 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 412 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 413 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 414 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 415 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 416 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 417 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 418 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 419 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 420 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 421 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 422 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 423 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 424 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 425 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 426 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 427 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 428 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 429 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 430 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 431 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 432 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 433 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 434 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 435 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 440 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 441 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 442 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 443 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 444 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 445 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 446 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 447 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 448 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 449 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 450 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 451 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 452 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 453 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 454 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 455 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 456 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 457 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 458 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 459 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 460 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 461 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 462 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 463 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 464 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 465 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 466 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 467 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 468 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 469 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 470 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 471 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 472 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 473 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 474 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 475 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 476 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 477 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 478 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 479 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 480 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 481 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 482 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 483 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 484 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 485 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 486 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 487 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 488 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 489 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 490 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 491 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 492 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 493 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 494 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 495 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 496 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 497 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 498 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 499 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 500 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 501 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 502 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 503 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 504 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 505 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 506 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 507 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 508 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 509 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 510 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 511 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 512 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 513 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 514 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 515 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 516 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 517 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 518 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 519 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 520 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 521 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 522 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 523 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 524 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 525 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 526 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 527 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 528 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 529 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 530 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 531 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 532 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 533 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 534 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 535 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 536 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 537 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 538 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 539 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 540 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 541 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 542 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 543 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 544 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 545 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 546 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 547 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 548 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 549 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 550 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 551 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 552 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 553 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 554 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 555 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 556 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 557 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 558 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 559 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 560 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 561 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 562 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 563 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 564 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 565 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 566 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 567 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 568 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 569 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 570 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 571 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 572 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 573 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 574 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 575 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 576 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 577 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 578 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 579 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 580 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 581 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 582 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 583 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 584 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 585 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 586 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 587 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 588 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 589 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 590 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 591 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 592 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 593 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 594 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 595 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 596 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 597 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 598 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 599 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 600 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 601 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/high/shard_04/denovo76_s20.cif b/soup/full20/parents/high/shard_04/denovo76_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c7379f32d2d335bfb7b315a6d9b23dffe35e7136 --- /dev/null +++ b/soup/full20/parents/high/shard_04/denovo76_s20.cif @@ -0,0 +1,597 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 11 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 12 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 13 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 14 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 15 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 16 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 29 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 30 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 31 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 32 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 41 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 42 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 47 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 48 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 49 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 50 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 55 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 56 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 61 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 62 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 63 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 68 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 69 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 78 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 79 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 80 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 81 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 82 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 83 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 84 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 89 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 90 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 91 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 92 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 93 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 94 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 95 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 96 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 97 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 102 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 107 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 108 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 109 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 110 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 111 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 112 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 113 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 114 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 119 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 120 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 121 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 122 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 123 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 124 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 125 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 126 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 127 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 128 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 129 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 130 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 131 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 132 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 133 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 134 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 135 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 136 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 137 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 138 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 143 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 144 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 145 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 150 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 151 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 152 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 153 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 154 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 155 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 156 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 161 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 162 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 163 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 164 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 165 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 166 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 167 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 168 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 169 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 170 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 171 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 172 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 173 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 174 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 175 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 176 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 177 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 178 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 179 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 180 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 181 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 182 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 183 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 184 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 185 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 186 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 187 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 188 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 189 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 190 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 191 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 192 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 193 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 194 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 195 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 196 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 197 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 198 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 199 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 200 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 205 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 206 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 207 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 208 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 209 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 210 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 211 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 212 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 213 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 214 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 215 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 216 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 217 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 218 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 219 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 220 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 221 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 222 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 223 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 224 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 225 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 226 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 231 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 232 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 233 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 234 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 235 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 236 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 237 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 238 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 239 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 240 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 241 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 242 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 243 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 244 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 245 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 246 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 247 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 248 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 249 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 250 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 251 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 252 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 253 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 254 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 255 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 256 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 257 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 258 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 259 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 260 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 261 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 262 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 263 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 264 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 265 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 266 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 267 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 268 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 269 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 270 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 271 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 272 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 273 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 274 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 275 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 276 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 277 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 278 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 279 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 280 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 281 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 282 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 283 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 284 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 285 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 286 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 287 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 288 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 289 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 290 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 291 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 292 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 293 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 294 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 295 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 296 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 297 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 298 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 299 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 300 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 301 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 302 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 303 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 304 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 305 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 306 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 307 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 308 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 309 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 310 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 311 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 312 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 313 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 314 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 315 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 316 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 317 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 318 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 319 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 320 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 321 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 322 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 323 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 324 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 325 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 326 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 327 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 328 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 329 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 330 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 331 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 332 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 333 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 334 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 335 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 336 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 337 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 338 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 339 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 340 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 341 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 342 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 343 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 344 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 345 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 346 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 347 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 348 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 349 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 350 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 351 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 352 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 353 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 354 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 355 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 356 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 357 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 358 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 359 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 360 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 361 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 362 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 363 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 364 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 365 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 366 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 367 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 368 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 369 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 370 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 371 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 372 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 373 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 374 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 375 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 376 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 377 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 378 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 379 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 380 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 381 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 382 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 383 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 384 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 385 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 386 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 387 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 388 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 389 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 390 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 391 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 392 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 393 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 394 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 395 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 396 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 397 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 398 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 399 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 400 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 401 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 402 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 403 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 404 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 405 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 406 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 407 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 408 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 409 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 410 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 415 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 416 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 417 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 418 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 419 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 424 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 425 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 426 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 427 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 428 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 429 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 430 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 431 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 432 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 433 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 434 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 435 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 436 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 437 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 438 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 439 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 440 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 441 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 442 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 447 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 448 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 449 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 454 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 455 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 456 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 457 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 458 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 459 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 460 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 461 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 462 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 463 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 464 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 465 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 466 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 467 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 468 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 469 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 470 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 471 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 472 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 473 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 474 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 475 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 476 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 481 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 482 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 483 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 484 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 485 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 486 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 487 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 492 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 493 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 494 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 495 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 496 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 497 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 498 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 499 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 500 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 501 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 502 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 503 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 504 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 505 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 506 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 507 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 508 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 509 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 510 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 511 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 512 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 513 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 514 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 515 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 516 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 517 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 518 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 519 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 520 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 521 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 522 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 523 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 524 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 525 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 526 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 527 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 528 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 529 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 530 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 531 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 532 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 533 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 534 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 535 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 536 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 537 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 538 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 539 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 540 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 541 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 542 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 543 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 544 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 545 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 546 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 547 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 548 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 549 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 550 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 551 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 552 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 553 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 554 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 555 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 556 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 557 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 558 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 559 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 564 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 565 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 566 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 567 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 568 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 569 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 570 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 571 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 572 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 573 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 578 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 579 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 580 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 581 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/high/shard_05/denovo133_s20.cif b/soup/full20/parents/high/shard_05/denovo133_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ef787ca02ae0075b73b3a384786f76631344883f --- /dev/null +++ b/soup/full20/parents/high/shard_05/denovo133_s20.cif @@ -0,0 +1,564 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 27 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 28 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 29 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 34 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 35 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 40 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 45 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 46 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 47 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 48 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 49 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 54 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 55 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 56 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 57 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 62 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 63 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 64 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 69 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 74 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 75 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 76 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 81 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 82 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 87 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 88 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 89 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 94 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 95 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 96 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 97 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 102 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 103 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 104 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 105 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 106 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 107 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 108 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 109 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 110 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 111 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 112 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 113 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 114 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 119 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 120 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 121 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 122 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 123 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 124 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 125 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 126 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 127 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 128 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 129 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 130 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 131 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 132 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 133 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 134 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 135 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 136 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 137 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 138 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 139 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 140 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 141 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 142 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 143 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 144 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 145 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 150 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 151 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 152 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 153 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 154 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 155 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 156 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 157 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 158 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 159 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 160 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 161 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 162 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 163 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 164 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 165 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 166 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 167 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 168 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 169 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 170 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 171 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 172 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 173 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 174 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 175 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 176 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 177 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 178 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 179 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 184 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 185 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 186 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 187 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 188 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 189 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 190 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 191 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 192 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 193 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 194 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 195 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 196 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 197 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 198 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 199 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 200 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 201 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 202 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 203 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 204 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 205 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 206 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 207 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 208 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 209 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 210 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 211 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 212 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 213 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 214 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 215 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 216 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 217 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 218 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 219 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 220 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 221 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 222 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 227 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 228 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 229 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 230 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 231 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 232 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 233 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 234 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 235 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 236 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 237 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 238 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 239 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 240 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 241 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 242 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 243 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 244 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 245 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 246 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 247 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 248 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 249 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 250 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 251 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 252 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 253 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 254 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 255 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 256 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 257 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 258 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 259 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 260 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 261 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 262 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 263 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 264 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 265 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 266 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 267 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 268 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 269 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 270 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 271 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 272 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 273 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 274 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 275 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 276 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 277 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 278 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 279 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 280 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 281 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 282 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 283 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 284 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 285 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 286 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 287 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 288 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 289 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 290 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 291 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 292 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 293 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 294 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 295 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 296 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 297 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 298 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 299 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 300 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 301 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 302 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 303 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 304 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 305 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 306 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 307 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 308 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 309 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 310 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 311 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 312 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 313 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 314 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 315 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 316 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 317 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 318 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 319 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 320 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 321 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 322 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 323 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 324 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 325 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 326 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 327 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 328 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 329 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 330 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 331 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 332 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 333 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 334 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 335 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 336 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 337 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 338 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 339 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 340 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 341 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 342 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 343 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 344 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 345 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 346 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 347 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 348 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 349 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 350 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 351 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 352 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 353 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 354 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 355 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 356 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 357 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 358 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 359 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 360 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 361 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 362 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 363 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 364 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 365 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 366 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 367 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 368 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 369 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 370 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 371 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 372 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 373 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 374 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 375 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 376 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 377 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 378 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 379 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 380 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 381 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 382 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 383 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 384 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 385 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 386 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 387 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 388 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 389 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 390 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 391 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 392 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 393 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 394 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 395 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 396 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 397 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 398 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 399 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 400 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 401 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 402 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 403 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 404 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 405 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 406 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 407 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 408 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 409 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 410 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 411 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 412 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 413 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 414 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 415 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 416 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 417 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 418 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 419 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 420 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 421 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 422 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 423 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 424 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 425 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 426 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 427 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 428 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 429 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 430 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 431 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 432 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 433 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 434 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 435 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 436 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 437 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 438 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 439 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 440 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 441 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 442 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 443 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 444 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 445 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 446 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 447 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 448 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 449 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 450 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 451 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 452 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 453 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 454 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 455 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 456 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 457 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 458 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 459 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 460 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 461 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 462 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 463 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 464 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 465 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 466 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 467 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 468 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 469 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 470 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 471 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 472 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 473 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 474 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 475 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 476 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 477 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 478 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 479 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 480 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 481 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 482 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 483 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 484 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 485 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 486 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 487 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 488 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 489 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 490 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 491 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 492 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 493 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 494 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 495 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 496 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 497 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 498 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 499 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 500 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 501 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 502 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 503 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 504 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 505 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 506 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 507 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 508 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 509 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 510 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 511 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 512 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 513 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 514 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 515 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 516 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 517 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 518 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 519 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 520 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 521 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 522 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 523 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 524 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 525 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 526 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 527 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 528 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 529 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 530 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 531 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 532 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 533 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 534 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 535 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 536 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 537 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 538 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 539 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 540 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 541 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 542 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 543 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 544 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 545 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 546 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 547 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 548 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_05/denovo146_s20.cif b/soup/full20/parents/high/shard_05/denovo146_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6f824124d7fc8e404dd5189318826107398b98f0 --- /dev/null +++ b/soup/full20/parents/high/shard_05/denovo146_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 22 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 23 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 24 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 25 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 30 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 31 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 32 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 33 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 34 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 39 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 40 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 41 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 42 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 47 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 48 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 49 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 54 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 55 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 56 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 57 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 58 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 63 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 64 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 65 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 66 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 67 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 68 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 69 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 74 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 75 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 84 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 85 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 86 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 87 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 88 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 93 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 98 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 103 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 104 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 105 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 106 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 107 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 108 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 109 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 110 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 111 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 112 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 113 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 114 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 115 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 116 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 117 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 118 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 123 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 124 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 125 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 126 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 127 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 132 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 133 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 134 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 139 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 140 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 141 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 142 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 147 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 148 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 149 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 150 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 151 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 156 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 157 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 158 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 163 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 164 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 165 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 166 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 167 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 168 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 169 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 174 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 175 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 176 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 177 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 178 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 179 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 180 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 181 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 182 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 183 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 188 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 189 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 190 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 195 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 196 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 197 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 198 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 199 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 200 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 201 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 202 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 207 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 208 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 209 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 210 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 211 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 212 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 213 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 214 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 215 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 216 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 217 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 218 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 219 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 220 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 221 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 222 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 227 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 228 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 229 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 230 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 231 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 236 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 237 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 238 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 243 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 244 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 245 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 246 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 247 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 248 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 249 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 250 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 251 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 252 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 253 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 254 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 259 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 260 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 265 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 266 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 267 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 268 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 269 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 274 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 275 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 276 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 277 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 278 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 287 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 288 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 289 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 290 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 291 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 292 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 293 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 294 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 295 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 296 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 297 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 298 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 299 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 300 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 305 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 306 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 307 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 308 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 309 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 314 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 315 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 316 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 317 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 318 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 319 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 320 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 321 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 322 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 323 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 324 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 325 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 326 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 327 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 328 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 329 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 330 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 331 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 332 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 333 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 334 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 335 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 336 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 337 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 338 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 339 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 340 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 341 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 342 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 343 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 344 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 345 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 346 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 347 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 348 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 349 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 350 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 351 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 356 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 357 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 362 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 363 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 368 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 369 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 370 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 375 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 376 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 381 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 382 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 383 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 384 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 385 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 386 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 387 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 388 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 389 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 390 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 391 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 392 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 401 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 402 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 403 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 404 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 409 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 410 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 411 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 412 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 413 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 414 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 415 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 416 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 417 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 418 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 419 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 420 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 421 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 422 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 423 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 424 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 425 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 426 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 427 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 428 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 429 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 430 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 431 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 432 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 433 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 434 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 435 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 436 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 437 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 438 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 439 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 440 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 441 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 442 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 443 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 444 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 445 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 446 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 451 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 456 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 457 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 458 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 459 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 460 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 461 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 462 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 463 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 464 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 465 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 466 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 471 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 472 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 473 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 474 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 475 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 476 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 477 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 482 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 483 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 484 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 485 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 486 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 487 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 488 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 489 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 490 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 491 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 492 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 493 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 494 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 499 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 500 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 501 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 506 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 507 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 508 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 509 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 510 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 511 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 516 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 517 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 518 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 519 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 520 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 521 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 522 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 523 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 524 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 525 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 526 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 527 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 528 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 529 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 530 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 531 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 532 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 533 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 534 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 535 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 536 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 537 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 538 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 539 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 540 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 541 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 542 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 543 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 548 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 549 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 550 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 559 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 560 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 561 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 562 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 563 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 564 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 565 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 566 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 567 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 568 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 569 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 570 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 575 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 576 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 577 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/high/shard_05/denovo173_s20.cif b/soup/full20/parents/high/shard_05/denovo173_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..52b14233630aa15588e711a65fd163a30d0139c6 --- /dev/null +++ b/soup/full20/parents/high/shard_05/denovo173_s20.cif @@ -0,0 +1,582 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 11 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 12 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 13 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 14 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 15 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 20 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 21 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 22 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 23 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 24 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 29 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 30 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 31 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 36 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 37 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 50 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 55 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 56 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 57 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 62 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 63 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 64 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 65 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 66 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 67 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 68 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 73 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 74 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 75 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 76 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 77 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 82 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 83 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 84 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 85 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 90 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 91 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 92 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 93 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 94 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 95 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 96 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 101 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 106 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 107 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 108 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 113 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 114 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 115 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 120 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 121 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 122 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 123 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 124 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 129 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 130 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 131 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 132 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 137 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 138 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 139 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 152 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 153 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 154 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 159 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 160 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 161 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 162 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 163 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 164 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 165 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 166 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 167 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 168 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 169 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 174 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 175 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 176 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 185 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 190 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 191 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 192 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 197 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 198 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 199 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 204 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 205 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 206 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 211 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 212 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 213 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 214 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 215 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 216 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 217 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 218 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 219 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 220 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 221 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 222 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 223 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 224 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 229 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 230 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 231 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 232 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 237 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 242 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 243 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 248 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 249 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 254 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 255 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 256 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 261 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 262 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 263 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 264 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 265 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 266 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 267 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 272 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 273 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 274 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 275 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 276 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 281 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 282 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 283 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 288 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 289 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 290 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 295 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 296 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 301 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 302 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 303 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 308 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 309 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 310 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 311 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 312 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 313 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 314 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 315 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 316 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 317 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 318 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 319 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 324 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 325 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 326 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 327 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 328 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 329 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 330 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 331 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 332 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 333 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 334 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 335 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 336 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 337 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 338 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 339 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 340 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 341 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 346 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 347 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 348 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 349 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 350 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 351 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 352 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 353 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 354 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 355 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 356 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 357 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 358 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 359 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 360 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 361 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 362 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 363 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 364 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 365 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 366 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 371 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 372 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 373 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 374 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 375 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 380 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 381 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 382 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 383 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 384 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 385 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 386 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 387 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 388 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 389 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 390 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 391 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 392 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 393 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 394 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 395 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 396 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 397 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 398 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 399 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 404 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 405 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 406 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 407 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 408 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 409 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 410 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 411 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 412 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 413 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 414 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 415 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 416 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 417 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 418 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 419 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 420 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 421 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 422 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 423 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 424 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 425 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 426 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 427 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 428 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 429 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 430 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 431 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 432 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 433 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 434 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 435 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 436 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 437 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 442 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 443 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 444 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 445 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 450 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 451 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 452 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 457 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 458 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 459 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 460 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 461 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 462 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 463 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 464 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 465 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 466 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 467 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 468 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 469 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 470 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 475 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 476 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 477 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 478 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 479 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 480 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 481 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 482 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 483 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 484 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 485 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 486 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 487 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 488 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 489 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 490 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 491 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 492 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 493 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 494 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 495 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 496 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 497 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 498 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 499 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 500 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 501 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 502 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 503 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 504 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 505 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 506 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 507 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 508 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 509 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 510 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 511 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 516 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 517 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 518 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 519 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 520 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 521 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 522 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 523 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 524 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 525 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 526 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 527 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 528 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 529 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 530 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 531 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 532 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 533 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 534 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 535 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 536 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 537 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 538 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 539 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 540 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 541 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 542 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 543 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 544 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 545 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 546 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 547 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 552 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 553 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 554 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 555 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 556 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 557 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 558 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 559 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 560 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 561 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 562 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 563 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 564 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 565 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 566 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/high/shard_05/denovo18_s20.cif b/soup/full20/parents/high/shard_05/denovo18_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..55e4547407298bd96339dacef3f77c3908516746 --- /dev/null +++ b/soup/full20/parents/high/shard_05/denovo18_s20.cif @@ -0,0 +1,631 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 17 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 18 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 23 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 28 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 29 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 30 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 31 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 36 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 37 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 50 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 51 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 52 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 53 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 54 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 59 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 60 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 61 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 66 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 67 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 68 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 73 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 74 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 75 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 80 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 81 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 82 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 87 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 88 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 89 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 90 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 91 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 92 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 93 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 98 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 99 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 100 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 101 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 102 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 107 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 108 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 113 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 114 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 115 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 120 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 121 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 126 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 127 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 128 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 129 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 130 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 131 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 132 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 137 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 138 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 143 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 144 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 145 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 146 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 147 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 152 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 153 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 154 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 155 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 156 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 157 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 158 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 163 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 164 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 165 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 166 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 167 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 168 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 169 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 174 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 175 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 176 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 177 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 178 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 179 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 180 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 181 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 182 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 183 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 184 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 185 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 186 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 187 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 188 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 189 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 190 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 191 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 192 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 193 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 194 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 195 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 196 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 197 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 198 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 199 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 200 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 201 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 202 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 203 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 204 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 205 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 206 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 207 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 208 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 209 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 210 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 211 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 212 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 213 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 214 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 215 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 216 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 217 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 218 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 219 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 220 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 221 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 222 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 223 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 224 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 225 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 226 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 227 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 228 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 229 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 234 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 235 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 236 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 237 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 238 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 239 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 240 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 241 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 242 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 243 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 244 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 245 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 246 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 247 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 248 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 249 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 250 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 251 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 252 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 253 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 254 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 255 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 256 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 257 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 258 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 259 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 260 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 261 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 262 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 263 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 264 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 265 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 266 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 267 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 268 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 269 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 270 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 271 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 272 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 273 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 274 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 275 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 276 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 277 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 278 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 279 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 280 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 281 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 282 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 283 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 284 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 285 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 286 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 287 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 288 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 289 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 290 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 291 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 292 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 293 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 294 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 295 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 296 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 297 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 298 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 299 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 300 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 301 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 302 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 303 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 304 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 305 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 306 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 307 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 308 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 309 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 310 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 311 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 312 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 313 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 314 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 315 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 316 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 317 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 318 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 319 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 320 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 321 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 322 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 323 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 328 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 329 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 330 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 335 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 336 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 337 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 342 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 343 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 344 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 349 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 350 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 351 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 352 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 353 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 358 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 359 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 360 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 361 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 362 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 363 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 364 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 365 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 366 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 367 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 368 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 369 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 370 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 371 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 372 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 373 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 374 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 375 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 376 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 377 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 378 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 379 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 380 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 381 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 382 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 383 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 384 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 385 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 386 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 387 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 388 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 389 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 390 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 391 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 392 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 393 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 394 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 395 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 396 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 397 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 398 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 399 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 400 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 401 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 402 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 403 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 404 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 405 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 406 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 407 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 408 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 409 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 410 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 411 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 412 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 413 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 414 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 415 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 416 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 417 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 418 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 419 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 420 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 421 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 422 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 423 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 424 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 425 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 426 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 427 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 428 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 429 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 430 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 431 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 432 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 433 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 434 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 435 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 436 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 437 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 438 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 439 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 440 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 441 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 442 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 443 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 444 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 445 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 446 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 447 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 448 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 449 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 450 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 451 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 452 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 453 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 454 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 455 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 456 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 457 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 458 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 459 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 460 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 461 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 462 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 463 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 464 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 465 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 466 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 467 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 468 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 469 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 470 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 471 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 472 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 473 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 474 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 475 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 476 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 477 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 478 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 479 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 480 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 481 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 482 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 483 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 484 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 485 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 486 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 487 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 488 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 489 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 490 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 491 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 492 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 493 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 494 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 495 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 496 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 497 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 498 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 499 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 500 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 501 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 502 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 503 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 504 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 505 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 506 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 507 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 508 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 509 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 510 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 511 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 512 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 513 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 514 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 515 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 516 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 517 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 518 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 519 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 520 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 521 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 522 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 523 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 524 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 525 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 526 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 527 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 528 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 529 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 530 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 531 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 532 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 533 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 534 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 535 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 536 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 537 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 538 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 539 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 540 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 541 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 542 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 543 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 544 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 545 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 546 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 547 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 548 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 549 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 550 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 551 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 552 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 553 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 554 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 555 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 556 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 557 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 558 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 559 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 560 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 561 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 562 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 563 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 564 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 565 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 566 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 567 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 568 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 569 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 570 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 571 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 572 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 573 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 574 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 575 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 576 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 577 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 578 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 579 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 580 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 581 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 582 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 583 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 584 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 585 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 586 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 587 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 588 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 589 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 590 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 591 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 592 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 593 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 594 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 595 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 596 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 597 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 598 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 599 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 600 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 601 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 602 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 603 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 604 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 605 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 606 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 607 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 608 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 609 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 610 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 611 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 612 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 613 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 614 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 615 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/high/shard_05/denovo192_s20.cif b/soup/full20/parents/high/shard_05/denovo192_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..76879823a17941eefcaf0afe523ba126f9e025bd --- /dev/null +++ b/soup/full20/parents/high/shard_05/denovo192_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 18 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 19 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 20 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 21 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 26 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 27 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 36 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 37 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 38 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 43 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 44 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 49 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 50 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 51 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 52 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 53 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 58 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 59 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 60 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 61 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 62 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 63 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 64 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 69 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 70 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 71 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 72 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 73 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 78 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 79 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 80 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 85 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 86 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 87 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 88 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 93 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 94 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 99 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 100 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 101 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 106 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 107 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 108 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 109 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 118 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 119 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 120 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 125 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 126 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 127 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 132 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 133 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 134 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 139 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 140 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 141 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 142 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 143 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 148 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 149 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 150 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 155 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 156 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 161 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 162 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 163 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 168 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 169 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 170 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 171 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 172 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 173 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 174 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 175 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 176 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 177 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 178 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 179 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 180 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 181 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 186 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 187 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 188 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 189 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 190 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 191 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 192 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 193 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 194 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 195 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 196 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 197 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 198 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 199 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 200 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 201 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 202 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 203 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 204 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 205 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 206 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 207 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 208 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 209 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 210 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 211 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 216 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 217 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 222 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 223 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 224 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 225 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 226 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 227 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 228 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 229 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 230 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 231 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 232 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 233 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 234 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 239 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 240 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 241 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 242 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 243 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 244 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 245 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 246 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 247 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 248 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 249 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 250 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 251 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 252 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 257 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 258 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 259 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 260 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 261 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 266 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 267 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 268 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 269 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 270 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 275 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 276 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 277 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 278 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 279 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 284 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 289 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 290 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 291 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 292 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 301 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 302 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 303 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 304 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 309 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 310 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 311 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 312 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 313 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 314 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 315 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 320 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 321 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 322 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 327 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 328 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 329 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 330 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 331 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 332 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 333 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 334 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 335 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 340 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 341 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 342 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 343 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 344 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 349 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 350 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 351 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 352 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 353 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 354 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 355 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 356 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 357 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 362 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 363 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 364 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 369 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 370 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 371 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 372 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 373 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 374 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 375 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 376 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 377 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 378 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 379 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 380 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 385 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 386 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 387 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 388 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 393 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 394 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 399 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 400 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 401 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 406 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 407 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 408 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 409 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 410 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 411 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 412 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 413 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 414 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 415 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 416 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 417 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 418 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 419 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 420 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 421 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 422 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 427 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 428 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 429 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 430 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 431 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 436 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 437 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 438 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 439 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 440 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 441 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 442 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 447 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 448 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 449 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 450 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 455 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 456 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 457 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 462 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 467 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 468 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 473 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 474 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 475 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 480 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 481 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 482 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 483 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 484 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 485 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 486 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 487 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 488 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 489 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 490 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 491 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 492 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 493 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 494 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 495 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 496 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 497 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 498 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 499 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 500 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 501 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 502 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 507 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 508 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 509 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 510 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 511 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 512 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 513 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 514 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 515 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 516 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 517 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 518 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 523 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 524 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 525 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 530 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 531 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 532 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 533 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 534 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 539 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 540 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 541 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 542 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 543 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 544 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 545 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 546 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 547 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 548 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 549 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 550 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 551 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 552 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 553 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 554 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 559 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 560 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 561 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 562 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 563 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 564 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 565 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 566 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 567 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 568 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 569 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 570 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 571 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 572 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 573 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 574 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 579 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 580 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_05/denovo196_s20.cif b/soup/full20/parents/high/shard_05/denovo196_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3e8d2b92371a66ae3baa247a4941bb9f236f4810 --- /dev/null +++ b/soup/full20/parents/high/shard_05/denovo196_s20.cif @@ -0,0 +1,573 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 28 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 29 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 30 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 35 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 36 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 41 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 42 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 43 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 48 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 49 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 50 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 55 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 56 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 57 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 62 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 63 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 64 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 65 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 70 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 71 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 72 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 77 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 78 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 79 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 80 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 81 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 86 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 87 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 88 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 97 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 98 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 99 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 100 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 101 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 106 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 107 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 108 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 109 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 114 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 115 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 116 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 117 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 118 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 123 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 124 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 125 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 126 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 127 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 132 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 133 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 134 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 139 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 140 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 141 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 142 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 147 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 148 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 149 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 154 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 155 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 156 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 161 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 162 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 163 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 164 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 165 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 170 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 171 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 172 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 177 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 178 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 179 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 184 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 185 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 186 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 191 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 192 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 193 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 198 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 199 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 200 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 201 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 202 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 207 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 212 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 217 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 218 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 219 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 220 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 221 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 226 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 227 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 232 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 233 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 234 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 239 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 240 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 241 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 246 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 247 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 248 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 257 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 258 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 259 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 264 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 265 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 266 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 271 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 272 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 273 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 278 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 283 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 284 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 285 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 286 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 287 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 288 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 289 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 290 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 291 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 292 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 293 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 294 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 295 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 296 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 297 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 298 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 299 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 300 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 301 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 302 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 303 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 304 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 305 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 306 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 307 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 308 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 309 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 310 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 311 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 312 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 313 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 314 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 315 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 316 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 317 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 318 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 319 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 320 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 321 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 322 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 323 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 324 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 325 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 326 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 327 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 328 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 329 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 330 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 331 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 332 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 333 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 334 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 335 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 336 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 337 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 338 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 339 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 340 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 341 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 342 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 343 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 344 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 345 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 346 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 347 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 348 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 349 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 350 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 351 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 352 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 353 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 354 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 355 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 356 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 357 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 358 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 359 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 360 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 361 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 362 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 363 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 364 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 365 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 366 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 367 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 368 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 369 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 370 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 371 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 372 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 373 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 374 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 375 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 376 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 377 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 378 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 379 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 380 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 381 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 382 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 383 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 384 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 385 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 386 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 387 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 388 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 389 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 390 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 391 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 392 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 393 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 394 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 395 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 396 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 397 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 398 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 399 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 400 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 401 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 402 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 403 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 404 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 405 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 406 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 407 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 408 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 409 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 410 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 411 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 412 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 413 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 414 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 415 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 416 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 417 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 418 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 419 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 420 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 421 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 422 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 423 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 424 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 425 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 426 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 427 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 428 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 429 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 430 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 431 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 432 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 433 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 434 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 435 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 436 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 437 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 438 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 439 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 440 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 441 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 442 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 443 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 444 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 445 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 446 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 447 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 448 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 449 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 450 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 451 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 452 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 453 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 454 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 455 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 456 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 457 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 458 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 459 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 460 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 461 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 462 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 463 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 464 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 465 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 466 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 467 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 468 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 469 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 470 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 471 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 472 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 473 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 474 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 475 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 476 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 477 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 478 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 479 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 480 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 481 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 482 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 483 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 484 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 485 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 486 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 487 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 488 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 489 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 490 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 491 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 492 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 493 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 494 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 495 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 496 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 497 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 498 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 499 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 500 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 501 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 502 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 503 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 504 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 505 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 506 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 507 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 508 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 509 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 510 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 511 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 512 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 513 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 514 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 515 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 516 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 517 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 518 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 519 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 520 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 521 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 522 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 523 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 524 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 525 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 526 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 527 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 528 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 529 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 530 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 531 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 532 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 533 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 534 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 535 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 536 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 537 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 538 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 539 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 540 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 541 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 542 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 543 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 544 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 545 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 546 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 547 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 548 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 549 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 550 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 551 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 552 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 553 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 554 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 555 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 556 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 557 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_05/denovo32_s20.cif b/soup/full20/parents/high/shard_05/denovo32_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..07a681603a940589459504a8ed170dbb1b0400ff --- /dev/null +++ b/soup/full20/parents/high/shard_05/denovo32_s20.cif @@ -0,0 +1,604 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 17 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 18 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 19 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 24 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 25 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 26 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 31 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 32 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 33 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 38 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 39 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 40 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 41 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 42 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 43 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 44 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 45 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 46 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 47 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 48 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 49 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 50 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 51 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 52 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 53 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 54 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 55 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 56 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 57 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 58 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 59 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 72 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 77 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 78 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 79 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 80 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 81 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 86 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 87 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 88 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 89 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 90 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 95 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 96 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 97 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 98 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 99 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 100 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 101 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 106 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 107 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 108 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 109 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 110 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 111 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 112 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 113 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 114 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 115 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 116 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 121 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 126 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 127 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 128 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 137 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 138 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 139 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 140 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 141 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 146 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 147 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 148 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 149 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 150 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 155 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 156 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 161 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 162 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 163 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 164 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 165 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 170 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 171 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 172 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 173 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 174 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 179 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 180 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 185 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 186 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 187 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 188 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 189 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 190 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 191 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 192 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 193 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 194 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 195 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 196 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 197 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 198 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 203 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 204 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 205 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 206 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 207 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 208 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 209 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 214 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 215 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 216 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 217 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 218 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 219 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 220 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 221 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 222 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 227 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 228 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 229 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 230 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 231 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 232 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 233 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 234 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 243 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 244 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 245 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 246 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 247 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 248 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 249 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 250 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 251 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 252 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 253 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 254 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 255 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 260 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 261 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 262 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 263 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 264 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 265 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 266 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 267 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 268 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 269 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 270 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 271 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 272 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 273 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 274 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 275 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 276 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 277 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 278 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 279 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 280 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 281 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 282 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 283 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 284 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 285 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 286 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 287 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 288 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 289 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 294 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 295 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 296 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 297 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 298 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 299 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 300 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 305 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 306 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 307 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 308 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 309 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 310 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 311 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 312 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 313 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 314 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 315 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 316 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 317 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 318 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 319 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 324 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 325 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 326 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 327 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 328 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 329 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 338 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 339 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 340 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 341 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 342 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 343 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 344 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 345 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 346 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 347 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 348 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 349 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 350 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 351 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 352 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 353 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 354 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 355 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 356 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 357 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 358 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 359 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 360 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 361 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 362 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 363 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 364 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 369 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 370 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 371 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 372 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 373 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 374 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 375 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 376 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 377 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 378 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 379 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 380 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 381 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 382 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 387 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 388 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 389 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 390 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 391 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 392 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 393 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 394 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 395 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 396 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 397 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 398 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 399 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 400 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 401 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 402 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 407 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 408 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 409 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 410 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 411 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 412 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 413 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 414 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 415 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 416 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 417 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 418 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 419 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 420 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 421 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 422 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 423 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 424 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 425 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 426 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 427 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 428 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 429 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 430 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 431 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 432 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 437 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 438 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 439 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 440 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 441 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 442 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 443 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 444 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 445 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 446 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 447 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 448 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 449 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 450 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 451 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 452 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 453 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 454 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 455 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 460 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 461 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 462 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 463 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 464 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 465 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 466 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 467 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 468 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 469 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 470 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 471 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 472 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 477 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 478 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 479 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 480 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 481 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 482 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 483 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 484 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 485 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 486 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 487 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 488 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 489 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 490 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 491 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 492 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 493 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 494 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 495 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 496 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 497 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 498 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 499 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 500 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 501 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 502 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 503 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 504 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 505 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 506 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 507 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 508 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 509 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 510 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 515 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 516 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 517 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 518 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 519 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 520 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 521 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 522 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 523 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 524 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 529 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 530 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 531 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 532 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 533 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 534 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 535 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 536 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 537 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 538 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 539 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 540 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 541 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 542 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 543 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 544 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 545 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 546 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 547 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 548 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 549 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 550 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 551 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 552 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 553 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 554 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 555 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 556 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 557 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 558 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 559 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 560 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 561 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 562 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 563 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 564 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 565 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 566 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 567 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 568 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 569 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 570 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 571 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 572 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 573 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 574 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 575 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 576 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 577 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 578 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 579 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 580 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 581 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 582 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 583 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 584 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 585 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/high/shard_05/denovo56_s20.cif b/soup/full20/parents/high/shard_05/denovo56_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b1e1dc318fe2cd995b6bdf29744b1842c3ab349c --- /dev/null +++ b/soup/full20/parents/high/shard_05/denovo56_s20.cif @@ -0,0 +1,591 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 11 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 12 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 13 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 18 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 19 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 20 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 21 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 22 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 23 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 24 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 29 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 30 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 35 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 36 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 41 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 42 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 43 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 44 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 49 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 50 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 51 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 56 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 61 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 62 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 63 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 68 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 69 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 70 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 75 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 80 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 81 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 82 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 83 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 84 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 89 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 90 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 91 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 92 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 93 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 94 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 95 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 100 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 101 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 102 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 107 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 108 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 113 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 114 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 115 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 116 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 117 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 118 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 119 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 120 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 121 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 122 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 123 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 124 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 125 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 130 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 131 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 136 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 137 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 138 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 143 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 144 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 145 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 150 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 151 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 156 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 157 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 162 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 163 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 168 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 173 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 174 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 175 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 176 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 177 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 186 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 187 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 188 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 193 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 194 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 195 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 196 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 197 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 198 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 199 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 200 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 201 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 202 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 203 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 204 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 205 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 206 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 207 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 208 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 209 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 210 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 211 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 212 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 213 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 214 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 215 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 216 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 217 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 218 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 219 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 220 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 221 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 222 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 223 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 224 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 225 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 226 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 227 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 228 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 229 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 230 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 231 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 232 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 233 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 234 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 235 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 236 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 237 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 238 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 239 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 240 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 241 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 242 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 243 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 244 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 245 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 246 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 247 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 248 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 249 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 250 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 251 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 252 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 253 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 254 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 255 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 256 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 257 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 258 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 259 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 260 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 261 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 262 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 263 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 264 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 265 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 266 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 267 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 268 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 269 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 270 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 271 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 272 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 273 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 274 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 275 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 276 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 277 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 278 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 279 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 284 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 285 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 290 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 291 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 292 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 293 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 294 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 295 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 296 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 297 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 298 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 299 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 300 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 301 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 302 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 303 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 304 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 305 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 310 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 311 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 312 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 313 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 314 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 315 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 316 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 317 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 318 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 319 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 320 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 321 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 322 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 323 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 324 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 325 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 326 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 327 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 328 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 329 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 330 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 331 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 332 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 333 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 334 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 335 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 336 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 337 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 338 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 339 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 340 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 341 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 342 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 343 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 344 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 345 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 346 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 347 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 348 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 349 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 350 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 351 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 352 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 353 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 354 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 355 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 356 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 357 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 358 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 359 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 360 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 361 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 362 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 363 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 368 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 369 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 370 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 371 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 372 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 373 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 374 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 375 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 376 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 377 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 378 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 383 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 384 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 385 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 386 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 387 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 388 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 389 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 390 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 391 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 392 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 393 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 394 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 395 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 396 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 397 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 398 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 399 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 400 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 401 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 402 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 403 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 404 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 405 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 406 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 407 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 408 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 409 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 410 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 411 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 412 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 413 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 414 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 415 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 416 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 417 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 418 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 419 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 420 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 421 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 422 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 423 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 424 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 425 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 426 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 427 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 428 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 429 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 430 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 431 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 432 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 433 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 434 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 435 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 436 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 437 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 438 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 439 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 440 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 441 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 442 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 447 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 448 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 449 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 454 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 455 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 456 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 457 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 458 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 459 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 460 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 461 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 462 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 463 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 464 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 465 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 466 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 467 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 468 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 469 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 470 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 475 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 476 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 477 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 478 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 479 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 480 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 481 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 482 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 483 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 484 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 485 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 486 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 487 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 488 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 489 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 490 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 491 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 492 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 493 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 494 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 495 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 496 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 497 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 502 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 503 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 504 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 509 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 510 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 511 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 512 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 513 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 514 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 515 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 516 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 517 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 518 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 519 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 520 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 521 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 522 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 523 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 524 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 525 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 526 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 527 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 528 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 529 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 530 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 531 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 532 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 533 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 534 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 535 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 536 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 537 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 538 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 539 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 540 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 541 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 542 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 543 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 544 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 545 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 546 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 547 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 548 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 549 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 550 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 551 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 552 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 553 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 554 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 555 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 556 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 557 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 558 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 559 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 560 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 561 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 562 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 563 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 564 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 565 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 566 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 567 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 568 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 569 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 570 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 571 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 572 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 573 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 574 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 575 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_05/denovo58_s20.cif b/soup/full20/parents/high/shard_05/denovo58_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..7bfe9458f5614c493cbefdd5ac0746bc16e96537 --- /dev/null +++ b/soup/full20/parents/high/shard_05/denovo58_s20.cif @@ -0,0 +1,579 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 17 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 18 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 19 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 20 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 21 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 22 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 23 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 24 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 25 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 26 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 31 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 32 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 33 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 38 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 39 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 40 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 41 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 42 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 47 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 48 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 49 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 54 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 55 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 56 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 61 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 66 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 67 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 76 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 77 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 78 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 79 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 80 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 81 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 82 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 87 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 88 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 89 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 94 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 95 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 96 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 101 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 106 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 111 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 112 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 113 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 118 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 119 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 120 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 125 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 126 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 127 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 128 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 129 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 130 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 131 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 132 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 133 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 134 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 135 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 136 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 137 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 138 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 143 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 144 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 145 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 146 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 147 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 152 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 157 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 158 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 159 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 164 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 165 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 166 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 171 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 172 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 173 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 174 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 175 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 176 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 177 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 178 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 179 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 184 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 185 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 186 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 191 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 192 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 193 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 194 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 195 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 196 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 197 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 198 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 199 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 200 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 201 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 206 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 207 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 208 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 209 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 210 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 211 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 212 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 213 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 214 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 215 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 216 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 217 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 218 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 223 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 224 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 225 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 230 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 231 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 232 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 233 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 234 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 235 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 236 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 249 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 250 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 251 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 252 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 257 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 258 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 259 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 260 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 261 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 262 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 263 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 268 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 269 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 270 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 275 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 276 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 277 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 278 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 279 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 284 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 285 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 286 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 291 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 292 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 293 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 298 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 299 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 300 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 301 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 302 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 303 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 304 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 305 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 306 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 307 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 308 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 309 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 310 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 315 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 316 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 317 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 326 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 327 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 328 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 329 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 330 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 335 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 336 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 337 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 342 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 343 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 344 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 349 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 354 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 355 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 356 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 357 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 362 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 363 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 364 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 365 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 366 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 367 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 368 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 369 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 370 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 371 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 372 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 373 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 374 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 375 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 376 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 377 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 378 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 379 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 380 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 381 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 382 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 383 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 384 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 385 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 386 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 387 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 388 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 389 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 390 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 391 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 392 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 393 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 394 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 395 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 396 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 397 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 398 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 399 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 400 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 401 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 402 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 407 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 408 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 409 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 410 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 411 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 412 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 413 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 414 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 415 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 416 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 417 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 418 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 419 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 420 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 421 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 422 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 423 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 424 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 425 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 426 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 427 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 428 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 429 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 430 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 431 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 432 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 433 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 434 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 435 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 440 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 441 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 442 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 443 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 444 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 445 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 446 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 447 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 448 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 449 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 450 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 451 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 452 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 453 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 454 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 455 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 456 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 457 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 458 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 459 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 460 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 461 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 462 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 463 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 464 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 465 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 466 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 467 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 468 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 469 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 470 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 471 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 472 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 473 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 474 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 475 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 476 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 477 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 478 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 483 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 488 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 489 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 490 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 491 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 492 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 493 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 494 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 495 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 496 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 497 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 498 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 499 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 500 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 501 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 502 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 503 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 504 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 505 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 506 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 507 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 508 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 509 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 510 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 511 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 512 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 513 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 514 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 515 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 516 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 517 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 518 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 519 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 520 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 521 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 522 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 523 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 524 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 525 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 526 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 527 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 528 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 529 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 530 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 531 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 532 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 533 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 534 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 535 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 536 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 537 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 538 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 543 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 544 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 545 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 546 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 547 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 548 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 549 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 550 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 551 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 552 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 553 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 554 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 555 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 556 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 557 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 562 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 563 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_05/denovo68_s20.cif b/soup/full20/parents/high/shard_05/denovo68_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ba2e955e59e47fe7e7a970876381d95b40d17562 --- /dev/null +++ b/soup/full20/parents/high/shard_05/denovo68_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 13 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 14 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 15 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 20 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 25 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 26 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 27 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 28 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 29 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 34 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 35 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 36 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 41 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 42 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 43 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 44 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 45 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 50 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 51 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 52 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 57 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 62 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 63 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 64 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 65 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 66 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 71 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 72 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 73 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 74 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 75 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 80 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 81 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 82 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 83 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 84 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 89 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 90 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 91 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 92 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 97 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 98 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 99 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 104 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 105 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 106 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 107 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 108 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 117 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 118 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 119 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 120 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 121 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 122 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 123 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 132 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 133 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 134 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 139 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 140 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 145 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 146 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 147 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 148 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 149 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 154 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 159 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 160 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 161 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 162 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 163 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 164 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 165 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 170 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 171 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 176 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 177 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 178 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 183 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 188 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 193 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 198 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 199 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 200 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 205 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 206 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 211 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 212 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 213 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 214 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 215 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 216 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 217 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 218 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 219 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 220 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 221 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 222 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 223 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 228 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 229 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 230 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 231 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 232 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 233 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 234 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 235 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 236 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 241 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 242 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 243 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 248 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 249 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 250 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 251 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 252 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 253 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 254 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 259 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 260 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 261 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 262 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 263 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 268 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 269 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 270 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 275 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 276 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 277 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 278 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 279 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 284 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 285 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 286 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 291 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 296 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 297 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 298 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 299 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 300 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 301 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 302 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 303 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 304 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 305 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 306 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 311 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 312 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 317 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 318 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 319 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 324 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 325 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 326 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 327 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 328 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 329 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 330 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 331 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 332 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 333 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 334 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 335 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 336 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 337 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 338 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 339 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 340 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 341 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 342 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 343 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 344 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 345 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 350 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 351 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 352 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 353 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 354 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 355 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 356 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 357 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 358 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 359 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 360 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 361 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 362 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 363 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 364 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 365 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 366 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 367 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 368 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 369 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 370 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 375 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 376 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 377 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 378 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 379 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 384 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 385 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 386 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 387 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 388 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 389 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 390 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 391 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 392 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 393 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 394 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 399 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 400 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 401 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 402 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 403 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 404 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 405 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 406 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 407 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 408 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 409 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 410 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 411 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 412 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 413 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 418 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 419 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 420 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 421 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 422 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 423 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 424 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 429 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 430 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 431 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 436 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 437 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 438 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 439 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 440 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 441 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 442 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 443 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 444 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 445 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 446 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 447 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 448 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 449 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 450 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 451 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 452 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 453 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 454 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 455 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 456 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 457 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 462 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 467 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 468 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 469 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 470 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 471 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 472 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 473 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 478 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 479 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 480 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 481 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 482 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 483 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 484 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 489 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 490 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 491 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 496 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 497 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 498 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 503 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 504 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 505 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 506 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 507 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 508 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 509 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 510 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 511 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 512 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 513 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 514 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 515 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 516 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 517 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 518 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 519 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 520 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 521 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 522 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 523 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 524 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 525 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 530 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 531 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 532 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 533 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 534 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 535 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 536 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 541 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 542 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 543 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 544 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 545 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 546 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 547 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 548 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 549 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 550 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 555 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 556 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 557 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 558 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 559 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 560 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 561 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 562 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 563 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 564 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 565 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 566 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 567 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 568 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 569 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 570 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 571 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 572 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 573 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 574 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 575 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 576 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 577 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 578 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 579 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 584 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 592 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 593 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 594 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 595 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 596 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 597 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 598 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_06/denovo167_s20.cif b/soup/full20/parents/high/shard_06/denovo167_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..88a0911e3ec9f61758f5a1191a9758722a17f976 --- /dev/null +++ b/soup/full20/parents/high/shard_06/denovo167_s20.cif @@ -0,0 +1,589 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 27 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 28 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 29 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 30 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 31 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 36 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 37 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 38 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 39 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 40 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 45 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 46 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 47 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 48 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 53 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 54 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 55 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 56 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 57 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 58 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 59 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 68 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 69 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 70 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 71 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 72 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 73 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 74 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 79 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 80 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 85 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 90 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 95 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 96 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 97 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 98 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 99 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 104 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 105 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 106 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 111 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 112 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 113 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 114 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 115 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 120 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 125 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 126 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 127 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 132 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 133 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 134 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 139 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 140 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 141 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 142 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 147 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 148 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 149 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 154 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 155 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 156 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 157 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 158 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 163 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 164 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 165 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 166 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 167 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 172 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 173 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 174 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 179 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 180 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 181 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 182 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 183 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 184 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 185 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 186 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 187 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 188 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 189 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 190 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 195 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 196 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 197 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 202 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 203 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 204 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 205 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 206 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 207 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 208 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 209 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 210 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 211 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 212 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 213 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 214 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 215 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 216 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 217 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 218 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 219 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 220 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 225 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 226 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 227 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 232 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 233 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 234 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 235 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 236 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 237 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 238 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 239 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 240 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 241 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 242 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 247 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 248 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 249 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 250 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 251 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 252 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 253 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 254 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 255 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 260 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 261 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 262 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 263 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 264 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 265 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 266 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 267 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 268 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 269 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 270 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 271 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 272 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 273 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 274 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 279 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 280 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 281 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 282 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 283 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 284 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 285 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 286 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 287 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 288 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 289 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 290 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 291 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 292 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 293 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 294 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 295 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 296 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 297 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 302 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 303 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 304 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 305 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 306 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 307 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 308 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 309 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 310 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 311 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 312 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 313 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 314 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 315 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 316 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 317 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 318 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 319 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 324 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 325 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 326 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 327 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 328 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 329 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 330 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 331 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 332 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 333 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 334 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 335 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 340 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 341 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 342 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 343 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 344 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 345 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 346 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 347 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 348 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 349 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 350 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 355 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 356 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 357 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 362 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 363 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 364 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 369 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 370 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 371 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 372 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 373 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 374 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 375 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 376 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 377 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 378 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 379 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 384 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 385 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 386 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 387 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 388 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 389 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 390 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 395 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 396 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 397 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 398 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 399 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 408 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 409 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 410 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 411 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 412 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 413 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 414 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 415 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 416 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 417 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 418 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 419 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 420 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 421 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 422 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 427 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 428 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 429 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 430 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 431 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 432 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 433 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 434 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 439 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 440 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 441 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 442 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 443 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 444 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 445 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 446 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 447 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 448 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 449 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 450 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 451 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 452 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 453 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 454 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 455 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 456 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 457 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 458 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 459 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 460 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 461 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 462 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 463 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 464 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 465 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 466 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 467 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 468 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 469 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 470 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 471 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 472 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 473 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 474 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 475 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 476 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 477 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 478 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 479 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 480 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 481 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 482 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 483 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 484 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 485 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 486 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 487 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 488 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 489 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 490 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 491 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 492 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 493 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 494 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 495 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 496 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 497 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 498 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 499 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 500 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 501 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 502 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 503 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 504 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 505 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 506 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 507 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 508 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 509 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 510 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 511 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 512 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 513 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 514 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 519 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 520 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 521 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 522 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 523 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 524 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 525 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 526 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 527 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 528 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 533 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 534 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 535 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 536 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 537 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 538 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 539 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 540 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 541 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 542 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 543 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 544 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 545 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 550 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 551 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 552 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 553 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 554 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 555 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 556 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 557 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 558 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 559 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 560 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 561 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 562 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 567 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 568 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 569 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 570 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 571 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 572 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 573 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/high/shard_06/denovo183_s20.cif b/soup/full20/parents/high/shard_06/denovo183_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2dcfe7f44d9787705175bec698d3cb02425e4930 --- /dev/null +++ b/soup/full20/parents/high/shard_06/denovo183_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 17 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 18 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 23 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 28 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 29 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 30 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 35 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 36 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 37 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 38 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 43 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 44 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 45 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 50 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 51 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 52 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 57 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 58 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 63 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 64 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 65 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 70 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 71 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 72 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 77 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 78 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 79 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 80 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 81 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 82 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 83 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 92 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 93 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 98 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 99 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 100 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 105 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 106 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 107 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 112 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 113 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 114 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 115 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 120 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 125 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 126 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 127 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 128 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 133 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 134 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 139 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 140 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 141 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 142 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 147 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 148 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 149 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 150 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 151 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 156 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 157 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 158 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 159 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 160 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 161 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 162 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 163 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 164 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 165 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 166 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 167 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 168 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 169 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 170 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 171 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 172 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 181 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 186 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 187 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 188 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 189 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 190 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 195 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 196 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 197 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 202 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 203 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 204 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 205 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 206 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 207 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 208 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 209 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 210 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 211 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 212 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 213 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 218 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 219 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 220 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 221 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 222 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 223 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 224 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 225 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 226 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 227 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 228 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 229 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 230 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 231 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 236 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 237 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 238 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 239 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 240 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 241 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 242 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 243 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 244 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 245 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 246 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 247 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 252 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 253 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 254 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 255 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 256 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 257 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 258 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 263 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 264 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 265 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 266 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 267 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 268 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 269 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 278 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 279 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 280 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 281 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 282 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 283 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 284 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 285 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 286 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 287 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 288 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 289 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 290 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 291 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 292 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 293 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 294 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 299 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 300 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 301 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 302 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 303 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 304 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 305 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 306 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 307 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 308 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 309 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 310 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 311 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 312 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 313 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 314 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 315 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 324 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 329 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 330 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 331 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 332 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 333 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 334 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 335 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 336 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 337 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 338 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 339 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 340 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 341 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 342 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 343 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 344 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 345 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 346 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 347 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 348 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 349 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 350 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 351 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 352 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 353 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 354 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 355 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 356 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 357 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 358 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 359 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 360 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 361 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 362 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 363 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 364 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 365 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 366 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 367 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 368 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 369 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 370 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 371 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 372 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 373 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 374 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 375 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 376 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 377 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 378 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 379 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 380 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 381 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 382 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 383 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 384 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 385 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 386 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 387 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 388 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 389 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 390 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 391 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 392 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 393 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 394 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 395 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 396 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 397 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 402 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 403 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 404 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 405 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 406 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 407 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 408 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 409 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 410 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 411 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 412 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 413 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 414 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 415 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 416 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 417 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 422 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 423 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 424 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 425 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 426 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 427 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 428 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 433 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 434 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 435 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 436 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 437 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 438 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 439 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 440 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 441 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 442 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 447 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 448 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 449 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 450 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 451 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 452 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 453 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 454 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 455 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 460 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 461 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 462 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 463 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 464 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 465 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 466 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 471 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 472 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 473 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 474 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 475 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 476 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 477 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 478 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 479 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 480 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 481 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 482 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 483 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 484 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 485 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 486 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 487 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 488 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 489 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 490 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 491 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 492 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 493 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 494 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 495 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 496 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 497 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 498 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 499 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 508 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 509 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 510 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 511 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 512 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 513 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 514 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 515 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 516 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 517 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 518 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 519 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 520 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 521 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 522 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 523 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 524 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 525 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 526 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 527 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 528 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 533 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 534 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 535 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 536 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 537 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 538 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 539 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 540 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 541 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 542 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 543 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 548 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 549 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 554 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 555 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 556 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 561 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 562 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 563 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 564 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 565 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 570 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 571 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 572 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 573 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/high/shard_06/denovo25_s20.cif b/soup/full20/parents/high/shard_06/denovo25_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..85fb109ca406d4b15e3c08088fe1505d9a607b70 --- /dev/null +++ b/soup/full20/parents/high/shard_06/denovo25_s20.cif @@ -0,0 +1,618 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 13 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 14 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 15 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 20 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 21 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 22 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 32 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 33 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 34 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 35 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 36 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 41 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 42 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 43 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 48 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 49 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 50 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 51 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 52 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 57 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 58 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 59 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 60 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 61 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 62 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 63 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 68 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 69 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 70 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 71 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 76 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 77 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 78 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 79 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 80 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 81 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 82 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 83 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 84 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 85 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 90 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 91 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 100 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 101 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 102 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 103 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 104 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 109 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 110 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 115 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 116 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 117 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 118 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 119 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 120 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 121 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 122 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 123 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 124 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 125 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 126 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 131 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 132 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 133 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 138 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 139 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 140 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 141 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 142 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 147 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 148 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 149 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 150 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 151 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 156 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 157 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 162 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 163 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 164 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 165 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 170 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 171 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 172 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 177 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 178 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 179 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 180 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 181 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 182 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 183 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 188 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 189 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 190 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 191 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 192 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 193 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 194 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 195 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 196 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 197 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 202 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 207 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 208 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 209 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 214 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 215 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 220 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 221 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 222 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 223 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 224 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 229 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 230 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 231 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 232 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 233 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 234 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 235 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 236 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 237 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 238 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 239 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 240 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 241 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 242 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 247 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 248 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 249 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 254 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 255 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 256 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 257 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 258 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 259 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 260 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 265 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 266 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 267 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 268 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 269 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 270 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 271 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 272 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 273 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 274 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 275 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 280 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 281 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 282 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 283 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 284 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 285 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 286 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 287 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 288 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 289 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 290 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 291 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 296 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 297 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 298 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 299 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 300 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 305 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 306 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 307 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 308 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 309 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 310 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 311 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 312 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 313 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 314 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 315 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 316 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 317 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 326 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 327 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 328 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 333 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 334 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 335 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 336 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 337 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 338 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 339 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 340 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 341 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 342 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 343 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 344 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 349 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 350 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 351 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 352 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 353 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 358 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 359 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 360 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 361 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 362 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 367 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 368 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 369 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 374 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 375 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 376 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 377 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 378 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 379 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 380 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 381 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 382 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 383 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 384 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 385 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 386 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 387 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 388 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 393 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 394 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 395 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 396 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 397 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 398 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 399 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 400 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 401 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 402 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 403 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 404 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 405 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 406 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 411 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 412 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 413 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 414 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 415 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 416 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 417 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 418 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 419 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 420 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 421 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 422 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 423 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 424 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 425 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 426 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 427 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 428 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 429 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 430 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 431 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 432 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 433 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 434 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 435 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 436 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 437 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 438 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 439 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 444 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 445 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 450 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 451 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 452 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 453 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 454 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 455 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 456 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 457 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 458 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 459 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 460 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 461 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 462 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 463 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 464 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 465 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 466 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 467 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 468 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 469 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 470 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 471 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 472 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 473 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 474 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 475 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 476 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 477 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 478 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 479 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 480 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 481 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 482 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 483 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 484 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 485 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 486 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 487 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 488 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 489 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 490 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 491 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 492 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 493 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 494 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 495 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 496 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 497 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 498 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 499 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 500 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 501 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 502 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 503 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 504 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 505 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 506 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 507 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 508 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 509 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 510 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 511 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 512 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 513 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 514 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 515 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 516 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 517 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 518 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 519 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 520 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 521 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 522 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 523 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 524 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 525 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 526 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 527 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 528 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 529 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 530 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 531 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 532 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 533 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 534 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 535 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 536 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 537 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 538 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 539 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 540 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 541 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 542 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 543 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 544 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 545 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 546 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 547 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 548 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 549 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 550 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 551 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 552 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 553 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 554 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 555 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 556 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 557 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 558 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 559 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 560 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 561 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 562 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 563 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 564 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 565 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 566 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 567 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 568 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 569 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 570 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 571 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 572 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 573 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 574 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 575 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 576 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 577 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 578 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 579 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 580 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 581 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 582 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 583 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 584 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 585 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 586 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 587 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 588 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 589 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 590 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 591 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 592 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 593 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 594 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 595 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 596 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 597 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 598 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 599 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 600 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 601 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 602 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/high/shard_06/denovo30_s20.cif b/soup/full20/parents/high/shard_06/denovo30_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6928dd75c1794404dc1ebeb57fa5348718d0e4e1 --- /dev/null +++ b/soup/full20/parents/high/shard_06/denovo30_s20.cif @@ -0,0 +1,607 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 13 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 14 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 15 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 20 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 21 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 22 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 23 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 24 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 29 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 30 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 31 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 32 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 37 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 38 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 39 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 44 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 45 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 46 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 47 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 48 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 53 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 54 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 59 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 60 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 61 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 66 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 67 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 68 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 69 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 70 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 71 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 72 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 77 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 78 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 79 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 84 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 85 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 86 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 87 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 88 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 89 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 90 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 95 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 100 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 101 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 106 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 107 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 108 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 109 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 110 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 115 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 116 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 121 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 122 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 123 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 124 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 125 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 126 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 127 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 132 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 133 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 134 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 135 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 136 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 137 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 138 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 139 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 140 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 141 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 142 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 143 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 144 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 145 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 146 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 147 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 148 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 149 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 150 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 151 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 152 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 153 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 154 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 155 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 156 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 157 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 158 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 159 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 160 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 161 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 162 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 163 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 168 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 169 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 170 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 171 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 172 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 173 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 174 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 175 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 176 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 177 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 178 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 179 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 180 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 181 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 182 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 183 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 184 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 185 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 186 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 191 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 192 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 193 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 194 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 195 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 196 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 197 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 198 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 199 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 200 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 201 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 202 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 203 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 204 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 205 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 206 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 207 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 208 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 209 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 210 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 211 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 212 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 213 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 218 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 219 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 220 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 221 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 222 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 223 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 224 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 225 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 226 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 227 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 228 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 229 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 234 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 235 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 236 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 237 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 238 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 239 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 240 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 241 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 242 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 243 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 244 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 245 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 246 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 247 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 248 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 249 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 258 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 259 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 260 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 261 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 266 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 267 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 268 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 269 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 270 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 275 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 276 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 277 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 282 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 283 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 284 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 289 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 290 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 291 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 292 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 293 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 294 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 295 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 296 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 297 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 298 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 299 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 300 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 305 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 306 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 307 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 316 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 317 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 318 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 319 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 320 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 325 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 326 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 327 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 328 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 329 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 330 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 331 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 332 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 333 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 334 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 335 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 336 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 337 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 338 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 339 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 340 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 341 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 342 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 343 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 344 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 349 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 350 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 351 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 352 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 353 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 354 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 355 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 356 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 357 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 362 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 363 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 364 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 365 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 366 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 367 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 368 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 369 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 370 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 371 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 372 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 373 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 378 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 379 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 380 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 381 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 382 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 383 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 384 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 385 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 386 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 387 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 388 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 389 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 390 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 391 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 392 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 393 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 394 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 395 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 396 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 397 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 398 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 399 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 400 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 401 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 402 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 403 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 404 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 405 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 406 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 407 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 408 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 409 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 410 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 411 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 412 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 413 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 414 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 415 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 416 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 417 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 418 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 419 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 420 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 425 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 426 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 427 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 428 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 429 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 430 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 431 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 432 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 433 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 434 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 435 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 436 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 437 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 438 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 439 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 440 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 441 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 442 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 443 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 444 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 445 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 446 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 447 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 448 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 449 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 450 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 451 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 452 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 453 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 454 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 455 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 456 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 457 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 458 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 459 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 460 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 461 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 462 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 463 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 464 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 465 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 466 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 471 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 472 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 473 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 478 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 479 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 480 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 481 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 482 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 483 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 484 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 485 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 486 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 487 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 488 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 489 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 490 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 491 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 492 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 493 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 494 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 495 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 496 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 497 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 498 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 499 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 500 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 501 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 502 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 503 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 504 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 505 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 506 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 507 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 508 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 509 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 510 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 511 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 512 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 513 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 514 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 515 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 516 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 517 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 518 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 519 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 520 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 521 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 522 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 523 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 524 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 525 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 530 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 531 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 532 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 533 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 534 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 539 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 540 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 541 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 542 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 543 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 544 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 545 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 546 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 547 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 548 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 549 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 550 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 551 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 552 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 553 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 554 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 555 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 556 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 557 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 558 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 559 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 560 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 561 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 562 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 563 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 564 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 565 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 566 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 567 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 568 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 569 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 570 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 571 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 572 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 577 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 578 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 579 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 580 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 581 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 582 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 583 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 584 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 585 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 589 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 590 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 591 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/high/shard_06/denovo3_s20.cif b/soup/full20/parents/high/shard_06/denovo3_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..25ad1e8e10336c9f0615360d0f8bdcff73873cb7 --- /dev/null +++ b/soup/full20/parents/high/shard_06/denovo3_s20.cif @@ -0,0 +1,606 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 14 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 15 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 16 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 17 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 18 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 23 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 24 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 25 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 30 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 31 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 32 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 33 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 34 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 39 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 40 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 41 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 42 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 43 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 48 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 49 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 54 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 55 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 56 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 57 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 58 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 59 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 60 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 61 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 62 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 67 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 68 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 73 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 74 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 75 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 76 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 77 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 82 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 87 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 88 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 89 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 90 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 91 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 96 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 97 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 98 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 103 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 104 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 105 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 106 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 107 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 108 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 109 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 114 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 119 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 120 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 121 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 126 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 127 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 128 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 129 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 130 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 135 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 136 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 137 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 142 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 143 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 144 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 149 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 150 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 151 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 156 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 157 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 162 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 163 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 168 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 169 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 170 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 171 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 172 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 173 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 174 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 183 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 184 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 185 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 190 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 191 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 192 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 193 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 198 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 199 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 200 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 201 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 202 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 211 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 212 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 213 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 214 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 215 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 220 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 221 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 222 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 223 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 224 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 233 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 234 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 235 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 236 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 237 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 238 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 239 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 240 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 241 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 242 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 243 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 244 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 245 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 246 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 247 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 248 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 249 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 250 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 251 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 252 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 253 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 254 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 255 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 256 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 257 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 258 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 259 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 260 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 261 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 262 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 263 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 264 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 265 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 266 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 267 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 272 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 273 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 274 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 275 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 276 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 277 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 278 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 279 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 280 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 281 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 286 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 287 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 288 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 293 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 294 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 295 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 296 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 297 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 302 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 303 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 304 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 305 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 306 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 307 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 308 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 309 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 310 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 311 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 312 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 313 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 314 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 315 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 316 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 317 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 318 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 319 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 324 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 325 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 326 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 327 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 328 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 329 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 330 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 335 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 336 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 337 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 338 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 339 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 340 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 341 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 342 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 343 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 344 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 345 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 346 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 347 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 348 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 349 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 350 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 351 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 352 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 353 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 354 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 359 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 360 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 361 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 362 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 363 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 364 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 365 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 366 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 367 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 368 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 369 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 370 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 371 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 372 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 373 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 378 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 379 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 380 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 381 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 382 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 383 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 384 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 385 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 386 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 387 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 388 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 389 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 390 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 391 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 392 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 397 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 398 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 403 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 408 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 409 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 410 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 411 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 412 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 413 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 414 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 415 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 416 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 417 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 418 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 419 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 420 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 421 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 422 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 423 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 424 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 425 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 426 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 427 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 432 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 433 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 434 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 435 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 436 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 437 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 438 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 439 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 440 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 441 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 442 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 443 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 444 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 445 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 446 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 447 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 448 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 449 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 450 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 451 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 456 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 457 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 458 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 459 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 460 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 465 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 466 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 467 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 468 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 469 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 470 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 471 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 472 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 473 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 474 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 475 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 476 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 477 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 478 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 479 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 480 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 481 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 482 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 483 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 484 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 485 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 486 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 491 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 492 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 493 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 494 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 495 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 496 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 497 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 498 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 499 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 500 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 501 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 502 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 503 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 504 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 505 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 506 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 507 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 512 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 513 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 514 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 519 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 520 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 521 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 526 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 527 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 528 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 529 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 530 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 531 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 532 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 533 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 534 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 535 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 536 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 537 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 542 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 543 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 544 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 545 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 546 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 547 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 548 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 549 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 550 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 555 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 556 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 557 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 558 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 559 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 560 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 561 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 562 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 563 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 564 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 565 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 566 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 567 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 568 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 569 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 570 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 575 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 576 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 577 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 578 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 579 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 580 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 581 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 582 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 583 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 584 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 585 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 586 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 587 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 588 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 589 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 590 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_06/denovo6_s20.cif b/soup/full20/parents/high/shard_06/denovo6_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3f6097efec265e5bf6be1b636a8d5a2762d379c1 --- /dev/null +++ b/soup/full20/parents/high/shard_06/denovo6_s20.cif @@ -0,0 +1,610 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 17 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 18 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 19 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 20 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 21 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 26 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 27 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 28 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 29 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 30 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 31 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 32 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 33 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 34 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 35 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 36 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 37 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 38 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 43 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 44 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 45 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 46 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 47 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 52 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 53 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 54 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 59 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 60 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 61 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 62 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 63 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 64 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 65 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 66 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 67 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 68 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 69 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 70 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 71 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 72 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 73 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 74 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 75 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 76 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 77 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 78 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 79 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 80 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 81 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 82 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 83 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 84 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 89 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 90 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 91 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 92 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 93 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 98 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 99 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 100 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 101 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 102 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 107 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 108 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 109 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 110 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 115 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 116 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 121 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 122 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 123 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 124 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 125 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 130 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 131 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 132 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 133 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 134 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 135 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 136 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 137 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 138 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 139 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 140 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 141 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 142 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 143 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 144 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 145 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 146 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 147 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 148 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 149 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 150 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 151 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 156 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 157 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 158 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 159 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 160 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 161 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 162 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 163 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 164 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 165 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 166 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 167 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 168 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 169 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 170 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 171 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 172 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 173 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 174 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 175 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 176 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 181 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 182 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 183 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 184 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 185 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 186 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 187 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 188 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 189 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 190 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 191 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 192 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 193 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 194 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 195 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 196 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 197 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 198 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 203 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 204 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 205 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 206 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 207 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 208 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 209 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 210 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 211 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 212 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 213 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 214 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 215 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 216 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 217 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 218 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 219 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 220 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 221 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 226 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 227 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 228 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 229 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 230 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 231 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 232 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 233 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 234 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 235 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 236 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 237 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 238 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 239 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 240 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 241 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 242 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 243 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 244 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 245 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 246 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 247 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 248 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 249 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 250 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 251 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 252 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 253 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 254 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 255 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 256 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 257 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 258 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 259 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 260 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 261 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 262 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 263 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 264 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 265 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 266 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 267 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 268 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 269 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 270 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 271 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 272 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 273 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 274 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 275 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 276 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 277 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 278 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 279 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 280 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 281 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 282 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 283 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 284 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 285 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 286 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 287 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 288 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 289 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 290 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 291 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 292 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 293 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 294 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 295 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 296 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 297 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 298 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 299 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 300 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 301 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 302 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 303 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 304 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 305 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 306 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 307 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 308 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 309 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 310 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 311 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 312 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 313 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 314 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 315 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 316 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 317 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 318 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 319 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 320 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 321 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 322 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 323 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 324 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 325 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 326 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 327 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 328 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 329 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 330 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 331 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 332 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 333 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 334 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 335 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 336 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 337 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 338 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 339 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 340 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 341 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 342 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 343 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 344 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 345 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 346 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 347 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 348 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 349 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 350 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 351 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 352 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 353 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 354 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 355 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 356 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 357 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 358 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 359 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 360 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 361 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 362 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 363 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 364 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 365 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 366 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 367 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 368 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 369 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 370 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 371 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 372 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 373 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 374 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 375 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 376 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 377 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 378 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 379 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 380 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 381 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 382 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 383 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 384 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 385 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 386 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 387 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 388 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 389 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 390 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 391 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 392 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 393 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 394 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 395 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 396 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 397 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 398 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 399 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 400 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 401 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 402 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 403 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 404 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 409 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 410 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 411 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 412 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 413 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 414 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 415 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 416 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 421 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 422 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 427 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 428 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 429 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 430 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 431 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 432 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 433 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 434 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 435 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 436 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 437 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 438 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 439 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 440 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 441 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 442 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 443 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 444 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 445 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 446 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 447 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 448 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 449 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 450 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 451 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 452 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 453 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 454 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 455 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 456 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 457 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 458 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 459 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 460 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 461 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 462 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 463 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 464 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 469 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 470 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 471 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 476 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 477 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 478 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 479 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 480 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 481 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 482 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 483 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 484 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 485 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 486 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 487 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 488 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 489 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 490 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 491 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 492 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 497 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 498 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 499 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 500 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 505 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 506 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 507 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 512 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 513 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 514 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 519 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 520 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 521 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 526 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 527 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 528 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 529 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 534 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 535 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 536 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 537 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 538 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 539 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 540 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 541 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 542 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 543 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 544 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 545 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 546 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 547 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 548 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 549 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 550 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 551 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 552 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 553 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 554 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 555 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 556 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 557 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 558 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 559 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 560 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 561 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 562 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 563 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 564 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 565 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 566 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 571 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 572 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 577 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 578 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 579 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 580 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 581 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 586 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 587 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 588 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 592 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 593 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 594 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_06/denovo74_s20.cif b/soup/full20/parents/high/shard_06/denovo74_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..edf695a68f218320091531553fde4942f01e79c3 --- /dev/null +++ b/soup/full20/parents/high/shard_06/denovo74_s20.cif @@ -0,0 +1,611 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 12 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 13 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 14 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 19 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 20 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 21 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 26 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 27 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 32 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 37 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 38 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 39 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 40 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 41 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 46 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 47 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 48 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 49 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 54 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 55 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 56 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 57 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 58 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 63 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 64 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 69 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 74 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 75 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 76 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 77 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 78 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 83 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 84 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 85 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 86 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 87 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 92 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 93 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 94 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 95 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 100 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 101 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 102 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 103 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 104 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 105 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 106 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 111 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 112 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 113 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 114 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 115 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 120 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 121 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 122 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 127 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 128 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 129 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 130 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 131 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 132 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 133 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 134 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 135 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 136 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 145 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 150 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 151 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 152 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 153 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 154 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 163 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 164 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 165 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 170 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 171 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 172 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 173 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 174 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 175 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 176 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 181 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 182 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 183 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 184 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 185 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 186 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 187 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 188 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 189 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 190 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 191 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 192 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 193 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 194 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 195 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 196 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 197 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 198 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 199 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 204 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 205 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 206 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 207 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 208 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 213 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 214 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 215 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 216 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 217 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 218 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 219 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 224 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 225 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 226 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 227 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 228 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 233 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 234 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 235 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 240 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 241 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 242 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 247 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 248 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 249 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 250 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 251 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 252 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 253 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 254 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 255 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 256 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 257 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 262 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 263 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 264 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 265 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 266 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 267 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 268 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 269 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 270 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 271 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 272 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 273 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 278 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 279 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 280 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 281 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 282 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 283 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 288 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 289 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 290 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 291 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 296 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 297 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 298 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 303 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 304 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 305 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 306 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 307 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 312 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 313 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 314 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 315 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 316 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 317 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 318 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 319 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 320 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 321 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 322 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 323 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 324 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 325 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 326 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 327 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 328 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 329 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 330 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 331 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 332 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 333 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 334 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 335 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 336 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 337 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 338 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 339 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 340 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 341 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 342 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 343 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 344 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 345 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 346 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 347 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 348 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 349 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 350 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 351 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 352 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 353 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 354 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 355 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 356 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 361 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 366 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 367 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 368 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 369 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 370 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 371 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 372 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 373 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 374 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 379 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 380 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 381 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 386 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 387 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 388 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 389 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 390 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 391 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 392 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 397 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 398 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 399 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 400 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 401 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 402 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 403 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 404 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 405 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 406 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 407 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 408 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 409 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 410 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 411 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 412 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 413 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 414 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 415 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 416 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 417 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 418 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 419 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 420 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 421 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 422 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 423 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 424 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 425 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 426 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 427 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 428 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 429 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 430 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 431 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 432 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 433 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 434 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 435 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 440 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 441 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 442 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 447 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 448 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 449 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 450 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 455 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 456 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 457 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 462 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 463 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 464 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 465 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 466 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 467 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 468 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 473 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 474 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 475 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 476 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 477 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 482 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 483 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 484 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 485 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 486 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 487 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 488 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 489 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 490 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 491 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 492 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 493 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 498 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 499 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 500 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 505 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 506 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 507 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 508 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 509 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 510 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 511 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 512 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 513 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 514 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 515 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 516 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 517 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 518 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 519 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 520 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 521 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 522 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 523 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 528 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 529 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 530 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 531 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 532 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 533 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 534 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 535 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 536 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 537 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 538 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 539 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 540 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 541 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 542 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 547 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 548 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 549 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 554 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 555 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 556 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 557 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 558 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 559 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 560 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 561 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 562 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 563 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 564 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 565 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 570 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 571 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 572 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 573 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 574 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 575 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 576 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 577 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 578 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 579 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 580 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 581 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 582 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 583 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 584 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 585 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 589 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 590 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 591 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 592 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 593 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 594 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 595 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_06/denovo80_s20.cif b/soup/full20/parents/high/shard_06/denovo80_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..7437bbf79a538869188bc9bd6249dea0dfc0a8ac --- /dev/null +++ b/soup/full20/parents/high/shard_06/denovo80_s20.cif @@ -0,0 +1,618 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 19 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 20 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 21 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 26 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 27 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 28 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 47 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 48 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 49 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 54 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 55 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 56 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 61 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 62 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 67 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 68 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 69 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 70 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 71 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 72 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 73 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 82 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 83 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 84 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 89 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 90 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 95 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 96 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 97 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 102 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 103 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 104 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 109 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 110 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 115 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 116 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 117 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 118 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 119 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 120 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 121 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 122 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 123 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 124 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 125 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 130 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 131 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 132 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 133 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 134 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 139 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 140 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 141 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 146 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 147 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 148 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 149 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 150 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 151 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 152 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 157 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 158 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 159 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 160 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 161 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 162 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 163 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 164 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 165 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 166 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 167 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 168 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 169 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 170 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 171 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 172 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 177 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 178 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 179 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 180 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 181 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 182 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 183 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 192 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 193 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 194 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 195 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 196 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 197 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 198 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 199 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 200 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 201 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 202 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 203 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 204 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 205 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 206 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 207 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 208 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 209 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 210 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 211 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 212 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 213 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 214 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 215 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 216 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 217 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 218 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 219 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 220 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 221 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 222 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 223 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 224 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 225 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 226 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 227 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 228 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 233 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 234 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 235 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 236 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 237 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 238 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 239 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 240 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 241 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 242 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 243 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 244 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 245 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 246 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 247 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 248 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 249 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 250 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 251 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 252 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 253 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 254 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 255 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 256 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 257 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 258 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 259 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 260 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 261 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 270 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 271 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 272 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 273 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 274 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 275 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 276 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 277 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 278 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 279 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 280 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 281 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 282 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 283 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 288 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 289 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 290 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 291 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 292 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 293 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 294 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 295 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 296 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 297 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 298 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 299 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 300 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 301 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 302 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 303 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 304 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 305 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 306 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 307 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 308 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 309 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 310 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 311 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 312 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 313 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 314 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 315 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 316 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 317 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 318 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 323 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 328 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 329 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 330 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 331 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 332 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 337 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 338 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 339 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 340 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 341 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 342 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 343 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 344 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 345 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 346 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 347 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 348 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 353 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 354 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 359 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 360 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 361 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 362 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 363 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 364 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 365 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 366 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 367 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 368 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 369 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 370 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 371 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 372 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 373 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 374 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 379 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 380 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 381 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 382 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 383 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 384 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 385 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 386 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 387 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 388 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 389 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 390 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 391 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 392 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 393 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 394 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 399 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 400 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 401 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 402 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 403 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 404 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 405 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 406 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 407 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 408 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 409 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 410 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 411 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 412 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 413 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 414 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 415 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 416 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 417 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 418 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 419 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 420 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 425 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 426 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 427 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 428 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 429 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 430 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 431 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 432 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 433 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 434 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 435 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 436 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 437 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 438 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 439 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 440 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 441 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 442 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 443 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 444 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 445 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 446 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 447 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 448 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 449 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 450 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 451 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 452 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 453 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 454 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 455 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 456 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 457 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 458 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 459 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 460 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 461 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 462 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 463 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 464 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 465 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 466 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 467 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 468 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 469 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 470 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 471 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 472 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 473 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 474 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 475 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 476 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 477 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 482 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 483 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 484 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 485 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 486 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 487 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 488 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 489 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 490 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 491 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 492 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 493 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 494 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 499 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 500 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 501 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 502 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 503 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 504 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 505 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 506 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 507 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 508 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 509 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 510 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 511 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 512 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 513 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 514 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 515 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 516 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 517 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 518 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 519 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 520 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 521 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 522 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 523 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 524 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 525 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 526 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 527 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 528 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 529 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 530 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 531 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 532 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 533 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 534 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 535 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 536 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 537 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 538 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 539 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 540 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 541 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 542 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 543 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 544 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 545 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 550 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 551 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 552 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 553 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 554 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 555 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 556 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 557 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 558 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 559 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 560 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 561 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 562 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 563 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 564 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 565 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 566 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 567 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 568 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 569 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 570 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 571 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 572 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 573 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 574 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 579 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 580 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 585 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 586 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 587 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 588 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 589 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 594 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 595 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 596 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 597 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 598 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 599 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 600 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 601 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 602 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/high/shard_06/denovo86_s20.cif b/soup/full20/parents/high/shard_06/denovo86_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..916fd2df083594ec8cffa00c3857b73d0d5be1a8 --- /dev/null +++ b/soup/full20/parents/high/shard_06/denovo86_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 29 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 34 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 35 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 36 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 37 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 38 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 43 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 44 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 45 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 54 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 55 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 56 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 61 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 62 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 63 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 64 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 65 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 70 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 71 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 72 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 73 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 78 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 79 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 80 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 85 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 86 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 87 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 88 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 89 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 90 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 91 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 92 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 97 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 102 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 103 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 104 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 105 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 106 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 107 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 108 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 109 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 110 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 111 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 112 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 117 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 118 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 119 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 120 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 121 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 126 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 127 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 128 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 133 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 134 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 135 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 136 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 137 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 146 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 147 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 148 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 149 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 150 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 151 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 152 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 153 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 158 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 159 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 160 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 161 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 166 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 167 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 168 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 173 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 174 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 175 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 176 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 177 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 178 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 179 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 180 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 181 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 182 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 187 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 188 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 189 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 190 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 191 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 192 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 193 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 194 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 195 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 196 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 197 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 198 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 199 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 200 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 201 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 202 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 203 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 204 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 205 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 206 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 207 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 208 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 209 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 210 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 211 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 212 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 213 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 214 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 215 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 216 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 217 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 218 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 219 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 220 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 221 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 222 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 223 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 224 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 225 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 226 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 227 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 228 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 229 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 230 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 231 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 232 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 233 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 234 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 235 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 236 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 237 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 238 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 239 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 240 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 241 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 242 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 243 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 244 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 245 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 246 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 247 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 248 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 249 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 250 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 251 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 252 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 253 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 254 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 255 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 256 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 257 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 258 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 259 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 260 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 261 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 262 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 263 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 264 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 265 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 266 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 267 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 268 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 269 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 270 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 271 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 272 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 273 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 274 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 275 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 276 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 277 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 278 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 279 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 280 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 281 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 282 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 283 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 284 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 285 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 286 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 287 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 288 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 289 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 290 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 291 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 292 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 293 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 294 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 295 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 296 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 297 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 302 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 303 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 304 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 305 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 306 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 307 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 308 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 309 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 310 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 311 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 312 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 313 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 314 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 315 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 316 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 317 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 318 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 319 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 320 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 321 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 322 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 323 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 324 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 325 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 330 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 331 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 332 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 333 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 334 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 335 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 336 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 337 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 338 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 339 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 340 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 341 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 342 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 343 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 344 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 345 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 346 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 347 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 348 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 349 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 350 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 351 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 352 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 353 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 354 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 355 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 356 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 357 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 358 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 359 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 360 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 361 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 362 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 363 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 364 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 365 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 366 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 367 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 368 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 369 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 370 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 371 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 372 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 373 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 374 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 375 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 376 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 377 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 378 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 379 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 380 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 381 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 382 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 383 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 384 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 385 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 386 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 387 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 388 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 389 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 390 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 391 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 392 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 393 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 394 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 395 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 396 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 397 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 398 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 399 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 400 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 401 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 402 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 403 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 404 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 405 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 406 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 407 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 408 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 409 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 410 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 411 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 412 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 413 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 414 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 415 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 416 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 417 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 418 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 419 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 420 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 421 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 422 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 423 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 424 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 425 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 426 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 427 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 428 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 429 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 430 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 431 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 432 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 433 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 434 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 435 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 436 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 437 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 442 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 443 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 444 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 445 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 446 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 447 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 448 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 449 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 450 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 451 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 452 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 453 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 454 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 455 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 456 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 457 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 458 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 459 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 460 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 461 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 462 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 463 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 464 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 465 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 466 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 467 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 468 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 469 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 470 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 471 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 472 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 473 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 474 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 475 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 476 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 481 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 482 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 483 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 484 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 485 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 486 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 487 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 488 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 489 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 490 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 491 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 492 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 493 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 494 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 495 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 496 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 497 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 498 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 503 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 504 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 505 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 506 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 507 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 512 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 513 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 514 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 519 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 520 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 521 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 522 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 523 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 524 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 525 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 526 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 527 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 528 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 529 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 530 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 531 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 532 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 537 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 538 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 539 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 540 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 541 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 542 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 543 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 544 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 545 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 550 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 551 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 552 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 553 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 554 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 555 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 556 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 561 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 562 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 563 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 564 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 565 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 566 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 567 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 568 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 569 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 570 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 571 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 572 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 573 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 574 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 575 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 576 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 577 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 578 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/high/shard_06/denovo96_s20.cif b/soup/full20/parents/high/shard_06/denovo96_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..317d57abadcaa692ed1fe8b927e4f0dafad7df4a --- /dev/null +++ b/soup/full20/parents/high/shard_06/denovo96_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 25 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 30 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 31 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 36 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 37 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 38 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 43 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 44 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 49 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 50 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 55 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 56 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 57 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 58 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 59 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 60 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 61 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 62 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 63 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 64 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 65 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 66 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 67 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 68 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 69 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 70 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 75 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 76 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 77 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 78 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 79 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 80 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 81 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 86 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 87 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 88 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 89 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 90 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 91 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 92 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 97 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 98 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 103 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 104 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 105 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 106 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 107 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 108 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 109 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 114 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 115 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 116 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 121 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 122 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 123 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 124 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 125 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 130 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 131 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 132 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 137 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 138 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 139 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 144 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 145 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 146 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 147 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 148 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 157 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 158 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 159 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 160 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 161 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 162 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 163 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 164 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 165 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 166 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 167 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 172 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 177 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 178 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 179 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 184 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 185 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 198 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 199 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 200 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 205 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 206 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 207 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 208 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 209 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 210 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 211 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 212 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 213 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 214 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 215 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 216 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 221 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 222 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 223 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 224 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 225 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 226 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 227 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 232 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 233 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 234 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 235 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 236 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 241 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 246 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 251 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 252 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 253 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 254 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 255 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 256 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 257 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 258 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 259 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 264 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 265 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 266 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 271 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 272 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 273 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 274 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 279 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 280 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 281 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 282 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 283 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 284 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 285 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 290 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 291 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 292 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 293 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 294 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 299 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 300 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 301 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 306 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 307 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 308 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 309 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 314 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 319 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 320 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 321 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 326 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 327 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 328 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 333 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 334 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 335 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 336 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 337 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 338 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 339 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 340 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 341 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 342 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 343 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 344 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 345 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 350 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 351 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 352 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 353 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 354 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 359 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 364 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 365 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 366 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 367 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 368 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 369 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 370 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 371 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 372 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 373 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 374 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 379 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 380 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 385 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 386 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 387 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 388 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 389 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 390 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 391 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 392 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 393 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 394 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 399 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 400 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 401 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 406 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 407 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 408 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 409 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 410 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 411 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 412 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 413 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 418 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 419 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 420 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 421 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 422 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 427 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 428 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 429 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 430 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 431 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 432 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 433 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 434 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 435 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 436 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 437 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 438 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 439 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 440 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 441 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 442 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 443 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 444 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 445 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 446 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 447 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 448 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 449 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 450 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 451 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 452 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 453 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 454 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 455 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 456 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 457 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 458 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 459 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 460 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 461 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 462 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 463 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 464 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 465 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 466 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 467 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 468 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 473 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 474 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 475 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 476 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 477 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 482 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 483 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 484 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 485 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 486 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 487 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 488 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 489 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 490 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 491 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 492 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 497 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 498 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 499 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 500 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 501 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 502 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 503 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 504 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 505 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 506 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 507 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 508 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 509 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 510 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 511 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 512 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 513 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 518 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 519 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 520 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 521 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 522 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 523 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 524 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 525 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 526 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 527 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 528 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 533 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 534 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 535 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 536 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 541 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 542 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 543 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 544 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 545 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 546 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 547 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 552 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 553 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 554 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 555 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 556 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 557 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 558 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 559 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 560 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 561 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 562 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 567 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 568 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 569 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 570 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 571 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 572 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 573 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 574 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 575 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 576 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 577 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/high/shard_07/denovo105_s20.cif b/soup/full20/parents/high/shard_07/denovo105_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5681302d818f44ace75faa6f9117ac56a7e88855 --- /dev/null +++ b/soup/full20/parents/high/shard_07/denovo105_s20.cif @@ -0,0 +1,606 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 20 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 21 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 33 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 34 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 39 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 40 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 41 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 46 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 47 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 48 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 49 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 50 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 51 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 52 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 53 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 54 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 55 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 56 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 57 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 58 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 59 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 60 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 61 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 62 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 63 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 64 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 65 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 66 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 67 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 68 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 73 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 74 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 75 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 76 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 77 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 78 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 79 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 84 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 85 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 86 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 87 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 88 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 93 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 98 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 99 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 100 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 101 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 106 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 107 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 108 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 109 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 110 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 115 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 116 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 117 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 118 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 119 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 120 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 121 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 126 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 127 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 128 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 129 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 130 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 135 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 140 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 141 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 142 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 147 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 148 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 149 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 150 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 151 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 156 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 157 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 158 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 159 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 160 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 161 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 162 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 167 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 168 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 169 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 170 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 171 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 172 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 173 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 174 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 175 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 176 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 181 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 182 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 183 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 184 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 185 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 186 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 187 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 192 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 193 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 194 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 195 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 196 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 197 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 198 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 203 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 204 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 205 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 206 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 207 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 208 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 209 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 210 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 211 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 212 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 213 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 214 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 215 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 216 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 217 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 218 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 219 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 220 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 221 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 222 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 223 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 224 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 225 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 226 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 227 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 228 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 229 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 230 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 231 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 232 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 233 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 234 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 235 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 236 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 237 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 238 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 239 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 240 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 241 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 242 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 243 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 244 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 245 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 246 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 247 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 248 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 249 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 250 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 251 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 252 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 253 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 254 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 259 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 260 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 261 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 262 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 263 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 264 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 265 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 266 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 267 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 268 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 269 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 270 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 271 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 272 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 273 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 274 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 275 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 276 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 277 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 278 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 279 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 280 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 281 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 282 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 283 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 284 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 285 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 286 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 287 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 288 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 289 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 290 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 291 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 292 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 293 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 294 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 295 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 296 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 297 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 298 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 299 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 300 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 301 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 302 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 303 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 304 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 305 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 306 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 307 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 308 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 309 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 310 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 311 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 312 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 313 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 314 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 315 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 316 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 317 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 318 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 319 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 320 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 321 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 322 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 323 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 328 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 329 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 330 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 331 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 332 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 333 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 334 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 335 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 336 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 337 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 338 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 339 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 340 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 341 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 342 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 343 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 344 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 345 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 346 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 347 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 348 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 349 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 350 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 351 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 352 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 353 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 354 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 355 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 356 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 357 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 358 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 359 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 360 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 361 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 362 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 363 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 364 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 365 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 366 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 367 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 368 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 369 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 370 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 371 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 372 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 373 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 374 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 375 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 380 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 381 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 382 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 383 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 384 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 385 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 386 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 387 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 388 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 389 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 390 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 391 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 392 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 393 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 394 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 395 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 396 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 401 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 402 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 403 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 404 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 405 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 406 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 407 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 412 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 413 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 414 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 415 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 416 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 417 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 418 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 419 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 420 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 421 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 422 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 427 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 428 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 429 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 430 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 435 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 436 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 437 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 438 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 439 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 440 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 441 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 442 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 443 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 444 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 445 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 446 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 447 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 448 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 453 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 454 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 455 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 456 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 457 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 462 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 463 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 464 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 465 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 466 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 467 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 468 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 473 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 474 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 475 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 476 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 477 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 478 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 479 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 480 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 481 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 482 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 483 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 484 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 485 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 486 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 487 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 488 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 489 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 490 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 491 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 492 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 497 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 498 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 499 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 500 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 501 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 502 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 503 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 504 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 505 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 506 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 507 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 512 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 513 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 514 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 515 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 516 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 517 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 518 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 519 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 520 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 521 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 530 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 531 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 532 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 533 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 534 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 535 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 536 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 541 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 542 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 543 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 544 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 545 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 546 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 547 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 548 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 549 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 550 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 551 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 552 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 553 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 554 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 555 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 556 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 557 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 558 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 563 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 564 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 565 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 566 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 567 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 568 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 569 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 570 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 571 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 572 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 573 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 574 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 575 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 576 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 577 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 578 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 583 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 584 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 585 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 586 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 587 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 588 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 589 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 590 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/high/shard_07/denovo106_s20.cif b/soup/full20/parents/high/shard_07/denovo106_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e7e9a5d8e8dabba9259dc1f463e404303ee07a32 --- /dev/null +++ b/soup/full20/parents/high/shard_07/denovo106_s20.cif @@ -0,0 +1,589 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 17 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 22 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 23 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 24 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 25 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 26 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 27 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 28 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 33 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 38 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 43 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 44 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 45 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 46 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 47 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 48 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 49 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 54 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 55 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 56 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 57 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 58 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 67 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 68 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 69 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 74 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 75 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 76 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 77 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 82 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 83 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 88 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 89 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 90 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 95 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 96 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 97 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 98 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 99 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 100 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 101 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 106 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 107 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 108 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 113 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 114 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 115 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 116 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 121 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 122 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 123 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 124 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 129 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 130 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 131 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 132 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 133 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 134 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 135 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 140 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 141 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 142 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 143 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 144 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 149 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 150 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 155 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 156 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 157 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 162 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 163 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 164 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 165 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 166 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 167 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 168 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 169 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 170 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 171 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 172 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 173 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 174 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 175 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 176 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 177 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 178 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 179 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 180 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 181 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 182 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 183 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 184 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 189 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 190 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 191 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 192 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 193 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 194 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 195 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 196 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 197 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 198 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 199 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 200 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 201 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 202 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 203 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 204 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 205 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 206 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 207 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 212 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 213 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 214 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 215 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 216 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 217 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 218 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 219 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 220 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 221 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 222 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 223 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 224 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 225 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 226 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 227 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 228 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 229 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 230 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 231 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 232 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 233 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 234 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 235 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 236 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 237 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 238 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 239 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 240 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 241 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 242 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 243 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 244 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 245 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 246 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 247 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 248 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 249 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 250 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 251 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 252 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 253 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 254 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 255 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 256 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 257 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 258 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 259 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 260 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 261 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 266 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 267 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 268 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 269 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 270 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 275 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 276 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 277 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 282 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 283 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 284 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 289 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 290 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 291 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 296 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 297 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 298 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 299 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 300 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 301 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 302 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 303 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 304 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 305 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 306 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 307 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 308 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 313 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 314 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 315 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 316 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 317 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 322 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 323 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 324 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 333 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 334 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 335 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 344 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 345 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 346 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 347 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 348 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 349 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 350 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 351 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 352 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 353 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 354 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 359 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 360 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 361 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 366 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 367 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 368 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 373 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 374 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 375 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 380 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 381 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 386 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 387 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 388 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 389 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 390 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 391 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 392 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 393 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 394 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 395 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 396 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 397 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 398 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 399 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 400 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 401 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 402 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 407 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 408 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 409 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 410 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 411 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 412 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 417 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 418 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 419 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 420 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 421 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 422 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 423 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 424 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 425 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 426 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 427 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 428 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 429 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 430 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 431 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 432 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 433 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 434 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 435 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 436 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 437 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 438 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 439 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 440 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 441 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 442 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 443 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 444 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 445 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 450 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 451 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 452 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 453 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 454 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 455 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 456 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 457 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 458 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 459 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 460 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 461 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 462 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 463 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 464 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 465 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 466 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 467 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 468 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 469 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 470 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 471 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 472 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 473 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 474 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 475 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 476 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 481 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 482 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 483 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 484 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 485 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 486 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 487 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 488 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 489 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 490 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 491 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 492 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 493 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 494 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 495 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 500 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 501 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 502 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 503 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 504 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 509 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 510 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 511 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 512 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 513 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 514 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 515 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 516 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 517 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 518 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 519 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 520 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 521 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 522 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 523 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 524 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 525 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 526 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 527 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 528 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 529 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 530 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 531 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 532 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 533 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 534 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 535 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 536 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 537 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 538 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 539 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 540 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 545 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 546 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 547 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 552 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 553 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 554 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 559 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 560 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 561 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 566 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 567 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 568 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 569 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 570 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 571 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 572 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 573 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_07/denovo118_s20.cif b/soup/full20/parents/high/shard_07/denovo118_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..14ad8451492212e329484f1e388fa31f21a2c29c --- /dev/null +++ b/soup/full20/parents/high/shard_07/denovo118_s20.cif @@ -0,0 +1,600 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 29 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 30 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 31 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 32 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 33 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 38 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 39 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 40 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 41 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 42 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 47 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 48 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 49 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 50 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 51 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 56 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 57 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 58 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 59 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 60 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 61 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 62 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 63 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 64 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 65 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 66 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 67 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 68 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 69 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 74 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 75 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 76 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 81 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 82 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 87 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 88 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 89 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 90 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 91 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 92 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 93 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 94 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 95 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 96 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 97 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 98 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 99 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 100 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 101 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 102 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 103 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 104 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 105 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 106 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 107 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 108 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 109 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 110 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 111 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 112 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 113 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 114 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 115 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 116 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 117 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 118 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 119 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 120 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 121 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 126 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 127 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 128 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 129 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 130 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 131 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 132 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 133 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 138 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 139 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 140 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 141 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 142 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 143 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 144 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 149 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 154 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 155 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 156 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 161 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 166 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 167 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 168 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 173 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 174 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 175 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 184 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 189 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 194 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 195 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 204 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 205 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 206 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 207 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 208 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 209 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 210 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 211 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 212 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 213 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 214 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 215 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 216 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 217 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 218 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 219 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 224 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 225 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 230 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 231 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 236 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 237 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 238 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 239 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 240 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 241 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 242 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 243 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 244 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 245 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 246 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 247 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 252 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 253 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 258 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 259 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 260 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 261 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 266 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 267 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 268 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 269 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 270 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 271 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 272 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 273 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 274 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 275 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 276 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 277 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 278 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 279 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 284 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 289 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 290 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 291 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 292 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 293 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 298 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 303 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 304 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 305 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 306 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 307 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 312 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 313 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 314 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 315 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 320 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 321 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 322 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 327 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 328 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 333 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 334 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 335 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 340 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 341 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 342 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 347 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 348 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 349 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 350 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 351 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 352 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 353 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 358 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 359 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 360 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 365 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 366 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 367 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 372 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 373 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 374 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 375 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 376 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 377 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 378 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 379 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 380 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 385 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 386 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 387 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 388 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 389 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 390 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 391 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 392 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 393 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 398 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 399 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 400 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 401 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 402 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 407 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 408 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 409 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 410 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 411 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 412 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 413 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 414 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 415 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 416 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 417 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 418 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 419 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 420 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 421 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 422 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 423 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 424 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 425 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 426 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 427 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 428 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 429 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 430 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 431 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 432 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 437 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 438 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 443 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 444 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 445 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 446 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 447 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 448 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 449 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 450 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 451 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 452 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 453 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 454 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 455 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 460 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 461 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 462 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 463 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 464 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 465 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 466 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 471 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 472 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 473 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 474 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 475 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 476 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 477 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 478 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 479 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 480 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 481 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 482 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 483 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 484 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 485 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 486 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 487 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 492 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 493 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 494 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 495 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 496 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 501 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 502 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 507 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 508 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 509 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 510 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 511 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 512 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 513 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 514 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 515 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 516 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 517 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 518 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 523 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 524 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 525 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 530 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 531 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 532 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 533 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 534 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 539 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 540 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 541 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 542 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 543 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 548 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 549 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 550 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 555 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 556 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 557 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 558 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 559 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 560 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 561 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 562 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 563 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 564 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 565 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 566 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 567 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 568 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 569 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 570 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 571 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 572 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 573 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 574 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 575 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 576 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 577 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 578 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 579 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 580 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 581 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 582 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 583 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 584 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/high/shard_07/denovo120_s20.cif b/soup/full20/parents/high/shard_07/denovo120_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..24da6b0822c9b6b4b65400f2021972d46802c4b8 --- /dev/null +++ b/soup/full20/parents/high/shard_07/denovo120_s20.cif @@ -0,0 +1,604 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 14 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 15 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 16 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 17 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 18 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 23 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 24 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 25 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 30 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 31 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 32 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 33 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 38 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 39 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 40 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 45 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 46 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 47 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 48 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 49 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 54 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 55 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 56 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 57 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 58 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 59 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 60 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 69 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 70 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 71 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 80 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 81 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 86 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 87 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 92 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 93 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 94 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 99 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 100 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 101 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 102 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 103 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 112 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 113 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 114 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 115 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 116 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 117 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 118 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 123 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 124 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 125 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 126 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 127 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 128 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 129 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 130 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 131 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 136 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 137 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 142 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 143 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 144 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 145 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 146 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 151 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 152 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 157 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 158 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 159 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 160 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 161 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 162 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 163 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 164 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 165 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 166 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 167 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 172 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 173 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 174 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 175 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 176 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 181 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 186 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 187 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 188 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 189 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 190 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 191 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 192 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 193 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 194 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 195 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 196 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 197 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 198 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 199 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 200 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 205 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 206 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 207 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 212 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 213 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 214 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 215 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 216 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 221 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 222 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 223 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 224 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 225 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 230 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 231 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 232 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 233 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 234 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 239 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 240 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 241 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 242 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 247 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 248 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 249 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 250 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 251 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 256 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 257 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 258 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 259 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 260 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 265 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 266 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 267 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 268 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 269 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 274 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 279 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 280 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 281 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 282 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 287 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 288 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 289 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 290 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 291 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 292 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 297 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 298 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 299 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 304 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 305 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 306 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 311 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 312 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 317 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 318 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 319 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 324 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 325 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 326 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 327 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 328 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 333 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 334 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 335 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 336 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 337 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 338 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 339 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 340 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 341 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 342 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 343 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 344 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 345 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 350 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 351 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 352 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 353 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 354 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 355 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 356 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 357 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 362 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 363 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 364 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 365 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 370 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 375 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 376 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 377 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 378 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 379 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 384 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 385 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 386 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 387 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 388 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 393 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 398 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 399 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 400 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 401 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 402 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 403 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 404 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 409 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 410 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 411 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 416 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 417 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 418 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 419 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 420 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 425 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 426 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 427 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 432 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 433 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 434 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 435 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 436 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 437 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 438 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 439 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 440 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 441 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 442 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 443 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 444 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 445 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 446 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 447 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 448 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 453 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 454 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 455 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 456 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 457 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 458 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 459 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 460 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 461 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 462 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 463 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 464 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 465 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 466 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 467 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 472 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 473 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 474 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 475 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 476 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 477 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 478 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 479 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 480 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 481 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 482 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 483 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 484 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 489 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 490 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 491 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 492 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 493 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 494 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 495 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 496 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 501 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 502 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 503 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 504 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 505 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 506 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 507 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 508 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 509 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 510 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 511 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 512 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 513 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 514 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 515 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 516 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 517 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 518 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 519 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 520 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 521 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 522 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 523 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 524 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 525 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 526 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 527 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 528 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 529 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 530 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 531 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 532 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 533 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 534 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 535 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 536 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 537 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 538 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 539 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 540 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 541 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 542 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 543 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 548 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 549 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 550 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 551 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 552 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 553 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 554 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 555 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 556 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 557 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 558 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 559 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 560 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 561 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 562 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 563 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 564 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 565 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 566 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 567 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 568 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 569 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 570 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 571 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 572 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 573 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 574 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 575 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 576 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 577 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 578 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 579 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 580 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 581 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 582 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 583 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 584 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 585 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 586 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 587 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 588 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_07/denovo127_s20.cif b/soup/full20/parents/high/shard_07/denovo127_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..21b18946c3e7372ba2c4d9dc7b652203062f1cdf --- /dev/null +++ b/soup/full20/parents/high/shard_07/denovo127_s20.cif @@ -0,0 +1,649 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 15 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 16 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 17 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 18 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 19 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 24 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 25 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 26 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 27 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 28 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 33 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 34 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 35 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 36 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 37 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 42 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 51 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 52 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 53 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 58 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 59 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 64 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 65 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 66 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 71 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 72 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 73 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 74 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 75 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 76 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 77 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 86 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 87 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 88 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 93 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 94 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 95 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 100 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 101 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 102 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 107 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 108 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 109 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 110 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 115 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 116 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 117 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 118 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 119 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 124 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 125 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 126 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 127 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 128 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 129 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 130 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 135 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 136 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 137 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 138 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 139 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 140 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 141 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 146 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 147 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 148 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 153 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 154 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 155 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 160 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 165 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 170 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 171 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 172 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 173 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 174 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 175 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 176 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 181 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 182 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 183 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 184 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 185 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 190 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 191 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 192 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 193 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 198 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 199 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 200 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 201 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 202 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 203 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 204 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 205 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 206 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 207 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 208 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 213 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 214 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 215 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 220 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 221 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 222 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 223 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 224 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 229 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 230 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 231 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 232 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 233 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 234 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 235 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 236 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 237 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 238 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 239 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 240 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 241 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 242 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 243 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 244 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 245 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 246 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 247 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 248 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 249 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 250 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 251 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 252 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 253 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 254 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 255 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 256 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 257 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 258 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 259 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 260 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 261 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 262 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 263 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 264 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 265 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 266 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 267 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 268 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 269 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 270 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 275 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 280 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 281 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 282 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 283 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 288 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 289 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 290 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 291 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 296 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 297 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 298 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 299 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 300 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 301 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 302 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 303 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 304 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 305 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 306 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 307 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 312 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 313 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 314 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 315 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 316 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 317 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 318 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 319 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 320 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 321 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 322 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 323 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 324 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 325 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 326 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 327 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 328 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 329 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 330 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 331 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 332 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 333 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 334 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 335 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 336 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 337 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 338 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 339 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 340 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 341 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 342 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 343 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 344 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 345 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 346 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 347 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 348 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 349 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 350 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 351 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 352 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 353 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 354 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 355 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 356 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 357 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 358 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 359 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 360 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 361 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 362 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 367 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 368 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 369 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 370 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 371 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 372 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 373 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 374 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 375 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 376 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 377 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 378 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 379 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 380 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 381 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 382 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 383 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 384 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 385 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 386 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 387 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 388 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 389 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 390 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 391 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 392 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 393 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 394 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 395 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 396 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 397 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 398 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 399 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 400 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 401 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 402 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 403 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 404 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 405 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 406 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 407 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 408 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 409 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 410 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 411 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 412 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 413 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 414 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 415 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 416 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 417 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 418 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 419 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 420 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 421 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 422 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 423 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 424 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 425 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 426 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 427 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 428 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 429 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 430 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 431 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 432 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 433 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 434 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 435 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 436 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 437 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 438 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 439 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 440 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 441 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 442 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 443 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 444 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 445 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 446 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 447 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 448 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 449 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 450 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 451 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 452 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 453 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 454 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 455 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 456 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 457 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 458 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 459 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 460 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 461 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 462 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 463 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 464 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 465 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 466 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 467 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 468 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 469 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 470 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 471 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 472 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 473 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 474 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 475 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 476 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 477 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 478 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 479 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 480 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 481 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 482 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 483 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 484 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 485 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 486 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 487 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 488 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 489 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 490 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 491 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 492 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 493 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 494 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 495 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 496 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 497 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 498 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 499 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 500 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 501 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 502 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 503 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 504 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 505 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 506 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 507 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 508 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 509 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 510 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 511 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 512 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 513 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 514 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 515 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 516 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 517 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 518 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 519 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 520 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 521 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 522 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 523 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 524 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 525 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 526 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 527 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 528 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 529 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 530 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 531 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 532 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 533 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 534 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 535 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 536 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 537 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 538 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 539 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 540 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 541 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 542 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 543 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 544 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 545 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 546 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 547 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 548 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 549 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 550 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 551 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 552 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 553 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 554 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 555 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 556 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 557 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 558 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 559 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 560 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 561 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 562 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 563 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 564 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 565 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 566 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 567 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 568 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 569 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 570 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 571 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 572 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 573 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 574 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 575 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 576 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 577 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 578 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 579 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 580 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 581 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 582 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 583 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 584 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 585 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 586 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 587 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 588 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 589 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 590 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 591 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 592 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 593 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 594 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 595 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 596 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 597 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 598 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 599 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 600 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 601 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 602 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 603 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 604 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 605 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 606 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 607 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 608 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 609 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 610 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 611 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 612 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 613 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 614 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 615 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 616 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 617 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 618 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 619 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 620 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 621 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 622 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 623 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 624 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 625 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 626 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 627 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 628 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 629 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 630 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 631 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 632 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 633 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/high/shard_07/denovo148_s20.cif b/soup/full20/parents/high/shard_07/denovo148_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3a57979f057cb77d8146bd75e23e8884dab06af2 --- /dev/null +++ b/soup/full20/parents/high/shard_07/denovo148_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 10 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 11 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 12 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 17 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 18 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 19 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 20 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 21 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 22 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 23 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 28 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 33 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 34 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 35 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 40 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 45 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 46 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 47 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 48 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 49 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 50 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 51 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 52 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 53 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 58 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 59 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 60 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 61 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 62 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 63 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 64 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 65 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 66 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 67 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 68 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 73 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 74 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 75 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 76 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 81 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 82 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 83 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 88 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 89 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 90 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 91 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 92 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 97 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 102 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 103 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 104 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 105 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 106 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 111 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 112 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 113 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 114 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 115 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 120 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 121 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 122 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 127 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 132 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 133 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 134 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 139 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 144 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 145 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 146 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 147 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 148 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 149 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 150 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 151 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 156 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 161 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 162 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 163 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 164 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 165 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 170 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 171 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 172 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 173 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 174 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 175 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 176 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 177 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 178 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 179 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 180 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 181 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 182 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 183 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 184 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 185 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 186 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 187 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 188 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 189 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 190 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 191 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 192 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 193 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 194 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 195 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 196 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 197 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 198 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 199 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 200 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 201 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 202 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 203 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 204 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 205 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 206 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 207 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 208 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 209 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 210 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 211 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 212 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 213 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 214 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 215 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 216 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 217 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 218 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 223 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 224 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 225 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 226 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 227 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 228 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 229 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 230 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 231 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 232 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 233 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 234 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 239 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 240 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 241 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 242 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 243 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 248 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 249 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 250 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 251 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 252 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 257 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 258 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 259 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 260 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 261 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 266 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 267 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 268 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 269 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 270 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 275 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 276 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 277 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 278 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 279 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 280 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 281 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 290 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 291 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 292 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 293 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 294 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 299 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 300 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 301 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 302 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 303 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 304 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 305 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 306 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 307 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 308 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 309 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 310 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 311 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 312 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 317 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 318 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 319 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 324 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 325 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 326 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 327 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 328 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 329 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 330 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 331 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 332 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 333 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 334 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 335 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 340 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 341 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 342 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 343 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 344 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 345 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 346 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 347 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 348 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 349 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 350 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 351 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 352 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 353 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 354 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 355 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 356 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 357 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 358 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 359 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 360 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 361 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 362 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 363 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 364 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 365 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 366 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 367 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 368 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 369 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 370 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 375 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 376 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 377 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 378 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 379 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 380 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 381 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 382 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 383 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 384 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 385 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 386 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 387 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 388 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 389 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 390 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 391 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 392 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 393 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 394 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 395 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 396 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 397 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 398 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 399 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 400 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 401 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 402 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 403 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 404 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 409 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 410 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 411 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 412 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 413 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 414 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 415 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 416 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 417 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 418 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 419 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 420 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 421 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 422 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 423 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 424 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 425 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 426 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 427 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 428 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 429 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 430 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 431 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 432 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 433 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 434 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 435 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 436 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 437 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 438 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 439 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 440 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 441 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 442 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 443 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 444 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 445 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 446 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 447 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 448 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 449 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 450 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 451 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 452 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 453 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 454 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 455 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 456 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 457 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 458 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 459 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 460 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 461 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 462 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 463 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 464 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 465 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 466 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 467 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 468 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 469 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 470 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 471 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 472 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 473 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 474 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 475 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 476 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 477 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 478 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 479 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 480 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 481 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 482 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 483 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 484 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 485 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 486 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 487 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 488 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 489 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 490 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 491 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 492 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 493 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 494 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 495 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 496 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 497 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 498 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 499 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 500 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 501 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 502 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 503 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 504 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 505 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 506 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 507 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 508 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 509 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 510 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 511 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 512 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 513 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 514 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 515 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 516 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 517 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 518 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 519 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 520 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 521 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 522 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 523 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 524 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 525 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 526 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 527 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 528 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 529 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 530 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 531 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 532 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 533 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 534 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 535 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 536 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 537 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 538 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 539 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 540 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 541 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 542 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 543 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 544 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 545 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 546 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 547 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 548 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 549 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 550 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 551 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 552 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 553 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 554 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 555 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 556 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 557 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 558 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 559 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 560 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 561 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 562 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 563 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 564 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 565 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 566 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 567 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 568 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 569 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 570 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 571 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 572 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 573 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 574 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 575 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 576 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 577 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 578 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 579 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 580 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 581 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 582 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 583 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 584 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 585 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 586 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 587 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 588 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 589 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 590 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 591 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 592 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 593 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 594 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 595 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/high/shard_07/denovo151_s20.cif b/soup/full20/parents/high/shard_07/denovo151_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..70800459bc9a782441f01c5f22c7ee844b0c41e1 --- /dev/null +++ b/soup/full20/parents/high/shard_07/denovo151_s20.cif @@ -0,0 +1,619 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 12 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 13 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 14 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 19 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 20 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 21 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 22 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 23 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 28 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 29 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 30 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 35 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 36 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 37 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 42 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 43 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 44 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 49 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 50 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 59 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 60 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 61 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 62 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 67 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 68 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 69 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 70 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 75 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 76 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 77 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 82 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 83 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 84 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 89 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 90 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 91 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 92 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 93 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 94 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 95 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 100 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 101 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 102 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 103 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 104 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 109 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 110 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 111 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 112 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 113 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 118 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 119 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 124 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 125 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 126 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 131 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 132 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 137 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 138 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 139 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 140 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 141 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 146 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 147 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 148 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 149 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 150 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 151 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 152 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 157 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 162 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 167 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 168 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 169 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 174 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 175 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 176 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 181 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 182 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 183 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 184 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 185 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 190 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 191 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 192 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 193 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 194 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 195 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 196 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 197 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 198 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 199 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 204 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 205 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 206 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 207 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 208 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 213 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 214 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 219 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 220 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 221 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 226 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 227 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 228 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 229 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 230 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 231 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 232 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 233 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 234 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 235 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 236 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 245 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 246 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 247 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 252 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 253 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 254 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 255 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 256 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 261 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 262 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 263 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 268 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 269 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 270 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 271 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 272 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 277 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 278 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 279 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 284 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 285 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 286 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 291 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 292 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 293 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 298 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 299 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 300 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 305 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 306 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 307 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 308 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 309 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 314 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 315 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 316 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 317 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 318 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 319 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 320 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 321 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 322 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 323 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 324 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 325 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 326 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 327 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 328 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 329 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 330 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 331 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 332 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 337 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 342 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 343 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 344 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 345 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 346 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 351 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 352 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 353 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 354 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 355 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 356 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 357 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 358 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 359 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 360 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 361 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 362 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 363 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 364 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 369 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 370 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 371 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 372 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 373 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 374 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 375 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 376 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 377 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 378 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 379 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 380 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 381 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 382 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 383 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 388 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 389 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 390 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 391 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 392 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 393 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 394 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 395 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 396 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 397 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 398 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 399 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 404 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 405 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 406 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 411 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 412 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 413 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 414 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 415 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 416 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 417 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 418 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 419 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 420 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 421 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 422 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 423 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 424 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 425 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 426 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 427 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 428 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 429 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 430 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 431 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 432 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 433 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 434 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 435 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 436 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 437 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 438 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 439 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 440 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 441 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 442 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 443 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 444 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 445 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 446 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 447 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 448 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 449 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 450 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 451 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 452 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 453 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 454 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 455 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 456 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 457 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 458 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 459 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 460 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 461 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 462 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 463 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 464 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 465 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 466 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 467 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 468 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 473 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 474 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 475 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 476 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 477 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 478 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 479 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 480 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 481 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 482 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 483 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 484 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 485 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 486 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 487 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 488 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 489 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 490 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 491 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 492 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 497 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 498 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 499 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 500 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 501 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 506 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 507 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 508 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 509 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 510 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 511 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 512 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 513 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 514 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 515 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 516 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 517 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 518 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 519 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 520 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 521 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 522 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 523 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 524 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 525 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 526 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 527 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 528 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 529 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 530 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 531 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 532 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 533 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 534 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 535 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 536 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 537 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 538 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 539 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 540 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 541 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 542 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 543 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 544 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 545 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 546 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 547 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 548 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 549 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 554 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 555 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 556 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 557 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 558 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 559 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 560 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 561 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 562 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 563 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 564 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 565 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 566 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 567 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 572 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 573 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 574 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 579 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 584 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 585 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 586 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 591 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 592 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 593 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 594 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 595 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 596 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 597 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 598 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 599 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 600 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 601 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 602 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 603 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/high/shard_07/denovo163_s20.cif b/soup/full20/parents/high/shard_07/denovo163_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d637c11eb9c8f662b4e67a0401577166dc4cc3fa --- /dev/null +++ b/soup/full20/parents/high/shard_07/denovo163_s20.cif @@ -0,0 +1,604 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 10 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 11 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 12 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 17 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 18 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 19 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 24 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 25 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 26 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 27 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 40 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 41 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 46 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 47 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 48 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 49 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 50 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 55 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 56 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 57 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 58 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 63 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 64 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 69 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 78 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 79 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 80 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 81 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 82 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 83 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 84 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 85 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 86 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 87 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 88 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 89 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 90 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 91 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 96 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 97 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 98 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 99 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 100 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 105 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 106 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 111 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 116 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 117 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 118 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 119 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 120 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 121 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 122 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 123 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 124 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 125 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 126 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 135 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 136 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 137 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 138 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 139 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 140 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 141 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 146 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 147 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 148 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 149 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 150 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 151 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 152 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 153 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 154 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 155 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 156 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 157 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 166 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 167 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 168 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 169 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 170 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 171 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 172 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 173 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 174 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 175 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 176 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 177 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 186 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 187 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 188 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 189 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 190 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 195 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 196 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 197 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 198 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 199 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 200 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 201 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 202 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 203 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 204 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 205 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 206 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 207 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 208 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 209 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 214 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 215 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 216 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 221 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 222 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 223 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 228 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 229 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 230 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 235 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 236 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 237 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 242 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 243 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 244 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 245 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 246 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 247 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 248 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 249 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 254 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 255 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 256 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 261 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 262 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 263 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 264 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 265 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 266 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 267 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 268 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 269 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 270 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 271 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 272 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 273 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 274 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 279 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 280 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 281 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 282 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 283 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 288 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 289 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 290 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 291 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 292 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 297 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 298 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 303 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 304 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 305 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 310 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 311 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 312 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 313 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 314 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 319 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 320 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 321 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 326 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 327 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 328 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 329 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 330 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 335 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 336 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 337 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 338 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 343 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 344 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 345 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 346 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 347 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 348 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 349 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 350 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 351 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 352 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 353 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 354 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 355 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 356 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 357 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 358 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 359 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 360 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 361 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 362 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 363 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 364 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 369 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 370 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 371 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 372 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 373 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 378 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 379 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 380 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 381 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 382 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 383 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 384 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 385 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 386 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 387 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 388 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 389 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 390 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 391 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 392 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 393 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 394 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 395 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 396 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 397 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 398 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 399 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 404 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 405 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 406 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 407 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 408 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 409 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 410 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 411 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 412 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 413 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 414 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 415 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 416 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 417 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 418 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 419 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 420 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 421 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 422 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 423 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 424 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 425 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 426 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 427 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 432 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 433 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 434 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 435 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 436 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 437 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 438 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 439 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 440 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 441 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 442 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 443 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 444 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 445 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 446 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 447 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 448 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 449 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 450 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 451 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 452 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 453 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 454 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 455 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 456 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 457 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 458 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 459 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 460 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 461 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 462 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 463 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 464 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 465 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 466 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 471 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 472 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 473 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 474 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 475 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 476 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 477 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 482 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 483 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 484 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 485 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 486 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 487 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 488 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 489 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 490 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 491 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 492 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 493 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 494 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 495 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 496 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 497 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 498 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 499 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 500 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 501 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 502 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 503 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 504 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 505 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 506 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 507 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 508 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 509 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 510 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 511 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 516 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 517 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 518 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 519 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 520 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 521 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 522 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 523 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 524 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 525 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 526 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 527 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 528 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 529 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 530 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 531 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 532 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 533 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 534 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 535 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 536 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 537 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 538 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 539 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 540 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 541 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 542 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 543 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 544 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 545 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 546 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 547 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 548 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 549 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 550 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 551 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 552 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 553 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 554 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 555 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 556 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 557 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 558 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 559 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 564 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 565 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 566 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 567 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 568 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 569 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 570 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 571 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 572 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 573 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 574 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 575 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 576 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 577 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 578 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 579 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 580 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 581 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 582 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 583 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 584 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 585 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 586 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 587 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 588 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_07/denovo29_s20.cif b/soup/full20/parents/high/shard_07/denovo29_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a74da68350bf3579f6f4eb7f4d46a7787d35ae1d --- /dev/null +++ b/soup/full20/parents/high/shard_07/denovo29_s20.cif @@ -0,0 +1,554 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 20 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 21 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 22 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 32 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 33 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 34 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 47 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 48 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 49 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 50 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 51 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 52 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 53 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 54 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 55 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 56 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 57 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 58 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 59 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 60 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 61 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 62 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 63 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 64 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 65 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 66 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 67 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 68 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 69 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 70 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 71 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 72 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 73 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 74 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 75 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 76 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 77 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 78 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 79 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 80 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 81 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 82 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 83 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 84 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 85 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 86 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 87 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 88 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 89 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 90 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 91 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 92 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 93 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 94 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 95 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 96 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 97 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 98 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 99 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 100 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 101 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 102 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 103 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 104 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 105 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 106 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 107 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 108 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 109 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 110 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 111 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 112 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 113 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 114 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 115 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 116 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 117 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 118 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 119 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 120 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 121 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 122 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 123 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 124 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 125 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 126 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 127 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 128 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 129 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 130 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 135 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 136 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 137 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 138 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 139 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 140 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 141 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 142 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 143 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 144 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 145 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 150 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 151 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 152 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 153 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 154 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 155 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 156 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 157 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 158 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 159 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 160 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 161 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 162 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 163 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 164 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 165 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 166 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 167 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 168 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 169 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 170 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 171 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 172 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 173 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 174 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 175 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 180 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 181 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 182 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 187 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 188 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 189 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 190 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 191 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 192 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 193 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 194 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 195 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 196 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 197 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 198 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 199 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 200 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 201 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 202 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 203 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 204 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 205 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 206 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 207 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 208 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 209 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 210 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 211 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 212 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 213 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 214 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 215 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 216 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 217 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 218 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 219 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 220 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 221 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 222 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 223 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 224 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 225 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 226 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 227 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 228 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 229 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 230 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 231 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 232 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 233 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 234 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 235 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 236 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 237 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 238 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 239 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 240 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 241 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 242 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 243 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 244 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 245 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 246 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 247 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 248 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 249 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 250 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 251 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 252 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 253 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 254 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 255 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 256 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 257 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 258 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 259 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 260 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 261 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 262 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 263 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 264 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 265 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 266 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 267 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 268 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 269 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 270 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 271 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 272 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 273 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 274 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 275 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 276 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 277 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 278 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 279 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 280 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 281 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 282 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 283 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 284 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 285 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 286 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 287 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 288 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 289 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 290 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 291 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 292 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 293 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 294 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 295 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 296 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 297 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 298 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 299 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 300 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 301 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 302 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 303 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 304 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 305 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 306 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 307 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 308 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 309 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 310 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 311 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 312 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 313 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 314 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 315 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 316 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 317 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 318 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 319 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 320 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 321 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 322 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 323 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 324 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 325 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 326 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 327 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 328 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 329 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 330 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 331 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 332 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 333 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 334 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 335 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 336 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 337 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 338 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 339 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 340 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 341 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 342 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 343 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 344 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 345 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 346 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 347 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 348 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 349 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 350 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 351 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 352 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 353 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 354 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 355 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 356 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 357 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 358 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 359 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 360 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 361 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 362 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 363 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 364 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 365 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 366 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 367 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 368 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 369 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 370 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 371 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 372 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 373 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 374 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 375 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 376 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 377 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 378 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 379 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 380 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 381 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 382 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 383 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 384 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 385 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 386 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 387 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 388 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 389 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 390 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 391 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 392 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 393 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 394 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 395 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 396 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 397 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 398 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 399 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 400 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 401 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 402 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 403 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 404 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 405 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 406 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 407 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 408 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 409 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 410 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 411 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 412 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 413 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 414 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 415 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 416 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 417 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 418 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 419 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 420 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 421 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 422 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 423 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 424 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 425 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 426 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 427 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 428 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 429 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 430 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 431 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 432 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 433 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 434 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 435 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 436 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 437 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 438 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 439 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 440 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 441 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 442 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 443 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 444 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 445 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 446 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 447 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 448 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 449 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 450 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 451 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 452 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 453 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 454 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 455 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 456 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 457 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 458 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 459 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 460 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 461 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 462 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 463 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 464 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 465 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 466 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 467 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 468 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 469 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 470 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 471 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 472 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 473 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 474 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 475 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 476 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 477 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 478 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 479 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 480 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 481 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 482 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 483 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 484 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 485 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 486 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 487 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 488 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 489 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 490 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 491 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 492 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 493 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 494 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 495 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 496 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 497 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 498 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 499 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 500 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 501 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 502 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 503 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 504 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 505 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 506 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 507 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 508 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 509 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 510 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 511 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 512 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 513 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 514 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 515 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 516 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 517 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 518 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 519 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 520 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 521 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 522 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 523 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 524 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 525 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 526 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 527 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 528 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 529 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 530 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 531 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 532 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 533 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 534 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 535 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 536 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 537 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 538 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/high/shard_07/denovo37_s20.cif b/soup/full20/parents/high/shard_07/denovo37_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..25ca78d060d5d96e83317987645939f25223e334 --- /dev/null +++ b/soup/full20/parents/high/shard_07/denovo37_s20.cif @@ -0,0 +1,599 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 11 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 12 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 13 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 18 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 19 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 20 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 21 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 26 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 27 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 28 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 33 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 38 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 39 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 40 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 45 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 46 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 47 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 52 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 53 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 54 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 55 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 56 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 57 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 58 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 59 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 60 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 61 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 62 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 63 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 64 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 65 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 66 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 67 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 68 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 69 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 70 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 71 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 72 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 73 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 74 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 75 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 76 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 77 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 78 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 79 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 80 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 81 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 82 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 83 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 84 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 85 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 86 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 87 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 88 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 89 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 90 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 91 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 92 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 93 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 98 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 99 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 100 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 101 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 102 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 103 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 104 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 105 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 106 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 107 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 108 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 109 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 110 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 111 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 112 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 113 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 114 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 115 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 116 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 117 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 118 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 119 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 120 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 121 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 122 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 123 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 124 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 125 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 126 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 127 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 128 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 129 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 130 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 131 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 132 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 133 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 134 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 135 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 136 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 137 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 138 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 139 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 140 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 141 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 142 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 143 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 144 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 145 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 150 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 151 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 152 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 153 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 154 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 155 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 156 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 157 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 158 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 159 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 160 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 161 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 162 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 163 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 164 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 165 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 166 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 167 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 168 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 169 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 170 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 175 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 176 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 177 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 178 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 179 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 180 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 181 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 182 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 183 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 184 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 185 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 186 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 187 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 188 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 189 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 190 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 191 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 192 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 193 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 194 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 195 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 196 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 197 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 198 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 199 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 200 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 205 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 206 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 207 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 212 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 213 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 214 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 215 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 216 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 217 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 218 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 223 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 224 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 225 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 226 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 227 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 228 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 229 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 230 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 231 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 232 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 233 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 234 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 235 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 236 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 241 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 242 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 243 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 248 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 249 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 250 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 251 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 252 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 257 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 258 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 259 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 264 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 265 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 266 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 267 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 268 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 269 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 270 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 271 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 272 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 273 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 278 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 279 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 280 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 281 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 282 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 283 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 284 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 285 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 286 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 287 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 288 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 293 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 294 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 295 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 296 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 297 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 298 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 299 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 304 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 305 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 306 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 307 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 308 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 309 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 310 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 315 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 316 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 317 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 322 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 323 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 324 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 325 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 326 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 327 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 328 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 333 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 334 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 335 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 336 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 337 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 338 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 339 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 344 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 345 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 346 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 347 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 348 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 349 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 350 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 351 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 352 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 353 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 354 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 355 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 356 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 361 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 362 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 363 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 364 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 373 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 374 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 379 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 380 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 381 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 382 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 383 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 388 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 389 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 390 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 391 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 392 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 397 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 398 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 403 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 404 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 405 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 406 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 407 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 408 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 409 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 410 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 411 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 416 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 417 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 418 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 419 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 424 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 425 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 426 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 431 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 432 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 433 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 434 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 435 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 436 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 437 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 438 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 439 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 440 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 441 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 442 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 443 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 444 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 445 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 446 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 447 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 448 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 449 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 450 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 451 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 452 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 453 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 454 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 455 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 456 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 461 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 462 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 463 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 464 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 465 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 466 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 467 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 468 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 469 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 470 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 471 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 472 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 473 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 474 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 475 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 476 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 477 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 478 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 479 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 480 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 481 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 482 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 483 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 484 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 485 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 486 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 487 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 488 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 489 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 490 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 491 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 492 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 493 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 494 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 495 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 496 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 497 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 498 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 499 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 500 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 501 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 502 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 503 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 504 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 505 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 506 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 507 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 508 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 509 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 510 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 511 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 512 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 513 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 514 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 515 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 516 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 517 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 518 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 519 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 520 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 521 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 522 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 523 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 524 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 529 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 530 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 531 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 532 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 533 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 534 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 535 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 536 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 537 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 538 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 539 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 540 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 541 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 542 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 543 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 544 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 545 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 546 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 547 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 548 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 549 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 550 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 551 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 552 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 553 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 554 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 555 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 556 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 557 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 558 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 559 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 560 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 561 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 562 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 563 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 564 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 565 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 566 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 567 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 568 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 569 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 570 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 571 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 572 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 573 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 574 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 575 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 576 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 577 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 578 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 579 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 580 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 581 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 582 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 583 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/high/shard_08/denovo101_s20.cif b/soup/full20/parents/high/shard_08/denovo101_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ceb75f178e22000babe6aef5fdf3b4e9865abed9 --- /dev/null +++ b/soup/full20/parents/high/shard_08/denovo101_s20.cif @@ -0,0 +1,566 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 17 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 18 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 19 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 24 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 25 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 26 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 31 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 32 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 33 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 34 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 35 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 36 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 37 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 42 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 47 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 48 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 53 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 54 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 59 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 60 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 61 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 66 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 67 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 68 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 73 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 74 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 75 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 76 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 77 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 82 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 91 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 92 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 93 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 94 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 99 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 100 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 101 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 102 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 103 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 108 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 109 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 110 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 115 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 116 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 117 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 118 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 119 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 124 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 125 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 126 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 135 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 136 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 137 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 138 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 139 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 140 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 141 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 150 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 151 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 152 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 153 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 154 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 155 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 156 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 161 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 162 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 163 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 168 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 169 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 170 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 171 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 172 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 181 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 182 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 183 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 188 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 189 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 190 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 191 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 196 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 197 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 198 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 203 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 204 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 205 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 206 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 211 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 212 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 213 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 214 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 223 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 224 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 229 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 230 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 231 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 232 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 233 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 234 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 235 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 236 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 237 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 242 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 243 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 244 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 245 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 246 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 247 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 248 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 253 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 254 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 255 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 260 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 261 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 262 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 263 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 264 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 265 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 266 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 267 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 268 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 269 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 274 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 275 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 276 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 281 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 282 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 283 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 284 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 285 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 286 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 287 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 288 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 289 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 294 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 295 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 296 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 297 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 298 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 303 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 308 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 309 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 310 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 311 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 312 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 313 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 314 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 315 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 316 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 317 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 318 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 319 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 320 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 321 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 322 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 323 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 324 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 329 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 330 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 331 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 332 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 333 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 334 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 335 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 336 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 337 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 338 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 339 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 340 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 341 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 342 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 343 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 344 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 345 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 346 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 347 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 348 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 349 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 350 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 351 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 352 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 353 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 354 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 355 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 356 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 357 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 358 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 359 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 360 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 361 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 362 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 363 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 364 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 365 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 366 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 371 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 372 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 373 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 374 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 375 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 380 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 381 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 382 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 383 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 384 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 385 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 386 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 387 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 392 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 393 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 394 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 395 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 396 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 397 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 398 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 399 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 400 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 401 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 402 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 403 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 404 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 405 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 406 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 407 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 412 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 413 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 414 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 415 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 416 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 417 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 418 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 419 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 420 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 421 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 422 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 423 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 424 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 425 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 426 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 427 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 428 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 429 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 430 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 431 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 432 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 437 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 438 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 439 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 444 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 445 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 446 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 447 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 448 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 449 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 450 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 451 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 452 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 453 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 454 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 455 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 456 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 457 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 458 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 459 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 460 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 461 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 462 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 463 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 464 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 465 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 466 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 467 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 468 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 469 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 470 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 475 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 476 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 477 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 478 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 479 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 480 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 481 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 482 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 483 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 484 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 485 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 486 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 487 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 488 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 489 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 490 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 491 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 492 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 493 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 494 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 495 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 496 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 497 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 498 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 499 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 500 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 501 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 502 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 503 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 504 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 505 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 506 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 507 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 508 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 509 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 510 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 511 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 512 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 513 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 514 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 515 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 516 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 517 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 518 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 519 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 520 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 521 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 522 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 523 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 524 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 525 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 526 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 527 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 528 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 529 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 530 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 531 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 532 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 533 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 534 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 535 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 536 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 537 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 538 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 539 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 540 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 541 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 542 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 543 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 544 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 545 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 546 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 547 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 548 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 549 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 550 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_08/denovo110_s20.cif b/soup/full20/parents/high/shard_08/denovo110_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ea7c3203cfad9803a699ca1288ce8ce000ec7fdf --- /dev/null +++ b/soup/full20/parents/high/shard_08/denovo110_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 18 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 19 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 20 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 21 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 26 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 27 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 28 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 33 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 34 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 35 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 40 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 41 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 42 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 43 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 44 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 45 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 46 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 51 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 52 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 57 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 58 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 59 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 60 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 69 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 70 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 71 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 72 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 73 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 78 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 79 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 80 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 81 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 82 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 87 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 88 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 89 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 90 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 91 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 92 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 93 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 102 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 103 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 104 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 105 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 106 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 111 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 112 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 113 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 118 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 119 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 120 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 121 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 122 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 127 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 128 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 129 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 130 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 131 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 132 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 133 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 138 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 139 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 140 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 141 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 146 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 147 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 148 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 149 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 150 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 151 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 152 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 153 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 154 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 159 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 160 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 161 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 166 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 167 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 168 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 173 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 174 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 175 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 176 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 177 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 178 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 179 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 180 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 181 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 182 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 183 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 184 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 185 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 186 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 191 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 192 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 193 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 194 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 195 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 196 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 197 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 198 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 203 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 204 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 205 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 206 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 207 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 208 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 209 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 214 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 215 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 216 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 225 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 226 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 227 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 228 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 229 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 230 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 231 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 232 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 233 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 234 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 235 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 236 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 237 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 238 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 239 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 240 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 245 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 246 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 247 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 248 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 249 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 254 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 255 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 256 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 257 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 258 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 259 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 260 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 261 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 262 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 263 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 264 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 265 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 274 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 275 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 276 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 277 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 278 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 283 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 284 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 285 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 286 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 287 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 292 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 293 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 294 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 295 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 296 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 297 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 302 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 303 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 304 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 305 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 306 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 307 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 308 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 309 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 310 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 311 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 312 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 313 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 314 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 315 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 316 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 317 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 318 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 319 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 320 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 321 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 322 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 323 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 324 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 325 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 326 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 327 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 328 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 329 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 330 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 331 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 332 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 337 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 342 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 343 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 344 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 345 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 346 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 351 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 352 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 353 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 354 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 359 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 360 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 365 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 370 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 375 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 376 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 377 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 378 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 379 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 380 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 381 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 382 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 383 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 384 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 385 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 386 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 387 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 388 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 389 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 390 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 391 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 392 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 393 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 394 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 395 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 396 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 397 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 402 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 403 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 404 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 405 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 406 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 407 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 408 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 409 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 410 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 411 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 412 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 413 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 414 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 415 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 416 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 417 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 418 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 419 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 420 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 421 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 422 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 423 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 424 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 425 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 426 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 427 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 428 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 429 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 430 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 431 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 432 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 433 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 434 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 435 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 440 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 441 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 442 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 443 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 444 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 445 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 446 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 447 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 452 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 453 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 454 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 455 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 456 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 457 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 458 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 459 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 460 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 461 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 462 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 463 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 464 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 465 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 466 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 467 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 468 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 469 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 470 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 471 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 472 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 473 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 474 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 475 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 476 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 477 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 478 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 479 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 480 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 481 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 482 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 483 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 484 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 485 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 486 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 487 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 488 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 489 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 490 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 491 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 492 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 493 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 494 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 495 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 496 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 501 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 502 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 503 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 508 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 509 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 510 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 515 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 516 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 517 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 522 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 523 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 524 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 525 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 526 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 527 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 528 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 529 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 530 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 531 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 532 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 533 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 534 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 535 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 536 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 541 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 542 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 543 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 552 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 553 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 554 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 555 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 556 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 557 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 558 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 559 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 560 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 561 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 562 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 563 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 564 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 569 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 570 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 575 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 576 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 577 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 578 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 579 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 580 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_08/denovo13_s20.cif b/soup/full20/parents/high/shard_08/denovo13_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..03692278227a93684790d77b0047df2a68e2f612 --- /dev/null +++ b/soup/full20/parents/high/shard_08/denovo13_s20.cif @@ -0,0 +1,643 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 15 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 16 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 21 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 22 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 23 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 28 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 29 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 30 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 35 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 36 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 37 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 38 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 39 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 44 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 45 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 46 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 47 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 52 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 53 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 58 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 59 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 60 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 69 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 70 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 71 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 76 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 77 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 78 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 79 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 80 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 85 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 86 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 87 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 88 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 89 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 94 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 95 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 100 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 105 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 106 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 107 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 120 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 121 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 122 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 127 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 128 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 129 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 130 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 135 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 136 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 137 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 138 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 139 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 140 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 141 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 146 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 147 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 148 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 149 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 150 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 151 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 152 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 157 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 158 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 159 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 160 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 161 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 162 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 163 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 168 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 173 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 174 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 179 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 180 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 181 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 182 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 183 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 188 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 193 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 194 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 195 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 196 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 197 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 198 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 199 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 204 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 205 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 206 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 211 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 212 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 213 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 218 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 219 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 220 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 221 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 222 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 227 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 228 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 229 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 230 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 231 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 236 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 237 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 238 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 239 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 240 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 241 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 242 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 247 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 248 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 249 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 250 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 251 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 252 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 253 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 258 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 259 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 260 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 265 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 266 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 267 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 268 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 269 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 274 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 275 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 276 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 277 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 278 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 279 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 280 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 281 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 282 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 283 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 288 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 289 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 290 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 291 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 292 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 293 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 294 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 295 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 296 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 297 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 298 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 303 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 304 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 305 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 306 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 307 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 312 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 313 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 314 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 319 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 320 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 321 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 322 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 323 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 328 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 329 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 330 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 331 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 332 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 333 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 334 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 335 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 336 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 337 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 338 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 339 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 340 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 341 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 342 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 343 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 344 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 345 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 346 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 347 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 348 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 349 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 350 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 351 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 352 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 353 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 354 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 355 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 356 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 357 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 358 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 359 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 360 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 361 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 362 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 363 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 364 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 365 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 366 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 367 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 368 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 369 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 370 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 371 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 372 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 373 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 374 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 375 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 376 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 377 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 378 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 379 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 380 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 381 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 382 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 383 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 384 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 385 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 386 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 387 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 388 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 389 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 390 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 391 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 392 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 393 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 394 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 395 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 396 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 397 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 398 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 399 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 400 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 401 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 402 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 403 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 404 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 405 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 406 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 407 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 408 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 409 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 410 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 411 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 412 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 413 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 414 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 415 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 416 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 417 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 418 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 419 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 420 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 421 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 422 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 423 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 424 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 425 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 426 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 427 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 428 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 429 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 430 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 431 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 432 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 433 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 434 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 435 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 436 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 437 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 438 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 439 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 440 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 441 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 442 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 443 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 444 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 445 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 446 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 447 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 448 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 449 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 450 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 451 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 452 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 453 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 454 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 455 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 456 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 457 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 458 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 459 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 460 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 461 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 462 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 463 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 464 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 465 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 466 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 467 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 468 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 469 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 470 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 471 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 472 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 473 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 474 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 475 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 476 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 477 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 478 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 479 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 480 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 481 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 482 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 483 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 484 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 485 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 486 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 487 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 488 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 489 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 490 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 491 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 492 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 493 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 494 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 495 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 496 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 497 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 498 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 499 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 500 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 501 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 502 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 503 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 504 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 505 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 506 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 507 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 508 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 509 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 510 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 511 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 512 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 513 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 514 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 515 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 516 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 517 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 518 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 519 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 520 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 521 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 522 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 523 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 524 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 525 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 526 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 527 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 528 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 529 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 530 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 531 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 532 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 533 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 534 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 535 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 536 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 537 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 538 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 539 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 540 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 541 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 542 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 543 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 544 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 545 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 546 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 547 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 548 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 549 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 550 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 551 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 552 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 553 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 554 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 555 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 556 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 557 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 558 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 559 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 560 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 561 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 562 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 563 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 564 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 565 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 566 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 567 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 568 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 569 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 570 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 571 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 572 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 573 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 574 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 575 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 576 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 577 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 578 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 579 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 580 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 581 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 582 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 583 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 584 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 585 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 586 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 587 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 588 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 589 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 590 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 591 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 592 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 593 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 594 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 595 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 596 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 597 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 598 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 599 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 600 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 601 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 602 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 603 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 604 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 605 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 606 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 607 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 608 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 609 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 610 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 611 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 612 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 613 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 614 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 615 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 616 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 617 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 618 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 619 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 620 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 621 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 622 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 623 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 624 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 625 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 626 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 627 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/high/shard_08/denovo152_s20.cif b/soup/full20/parents/high/shard_08/denovo152_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0d7f59b516cc5055aa064eb585e85b9be8a1ed65 --- /dev/null +++ b/soup/full20/parents/high/shard_08/denovo152_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 12 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 13 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 14 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 15 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 16 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 17 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 18 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 19 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 24 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 25 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 30 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 31 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 32 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 33 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 34 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 39 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 40 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 41 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 42 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 43 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 48 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 49 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 54 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 55 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 56 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 65 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 66 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 67 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 72 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 73 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 74 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 79 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 80 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 81 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 82 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 83 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 88 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 89 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 90 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 95 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 96 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 97 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 102 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 103 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 104 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 109 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 110 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 111 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 116 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 117 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 118 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 119 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 124 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 125 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 126 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 127 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 132 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 133 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 134 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 139 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 140 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 141 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 142 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 143 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 148 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 149 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 150 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 155 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 156 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 157 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 162 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 163 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 164 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 165 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 166 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 171 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 172 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 173 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 174 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 175 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 176 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 177 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 178 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 179 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 184 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 185 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 186 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 191 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 192 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 193 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 202 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 203 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 204 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 205 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 206 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 207 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 208 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 213 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 214 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 215 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 216 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 217 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 218 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 219 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 224 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 225 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 226 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 227 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 228 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 229 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 230 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 231 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 232 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 233 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 234 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 235 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 236 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 237 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 238 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 239 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 240 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 241 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 242 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 243 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 244 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 245 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 246 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 251 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 252 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 257 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 258 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 259 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 260 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 261 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 262 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 263 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 264 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 265 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 266 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 267 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 268 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 269 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 274 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 275 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 276 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 277 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 278 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 279 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 280 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 281 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 282 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 283 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 284 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 285 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 286 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 287 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 288 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 289 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 290 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 291 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 292 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 293 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 294 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 295 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 296 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 297 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 298 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 303 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 304 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 305 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 310 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 311 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 312 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 317 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 318 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 319 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 320 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 321 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 326 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 327 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 328 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 333 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 334 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 335 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 340 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 341 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 342 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 347 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 348 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 349 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 350 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 351 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 352 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 353 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 354 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 355 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 356 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 357 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 358 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 359 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 360 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 361 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 366 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 367 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 368 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 369 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 374 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 375 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 376 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 377 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 378 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 379 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 380 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 381 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 382 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 383 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 384 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 385 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 386 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 387 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 388 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 393 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 394 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 395 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 396 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 397 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 398 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 399 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 400 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 401 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 402 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 403 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 404 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 405 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 406 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 407 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 408 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 409 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 410 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 411 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 412 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 413 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 414 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 415 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 416 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 417 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 418 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 419 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 424 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 425 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 426 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 427 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 428 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 429 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 430 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 431 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 432 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 433 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 434 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 435 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 436 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 437 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 438 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 439 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 440 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 441 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 442 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 443 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 444 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 445 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 446 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 447 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 448 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 449 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 450 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 451 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 452 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 453 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 454 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 455 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 456 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 457 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 458 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 459 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 460 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 461 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 462 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 463 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 464 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 465 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 466 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 467 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 468 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 469 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 470 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 471 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 476 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 477 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 478 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 479 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 480 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 481 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 482 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 483 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 484 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 485 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 486 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 487 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 488 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 489 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 490 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 491 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 492 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 493 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 494 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 495 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 496 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 497 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 498 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 499 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 500 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 501 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 502 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 503 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 504 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 505 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 506 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 507 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 508 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 509 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 510 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 511 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 512 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 513 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 514 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 515 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 516 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 517 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 518 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 519 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 520 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 521 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 522 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 523 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 524 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 525 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 526 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 527 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 528 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 529 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 530 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 531 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 532 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 533 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 534 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 535 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 536 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 537 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 538 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 539 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 540 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 541 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 542 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 543 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 544 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 545 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 546 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 547 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 548 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 549 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 554 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 555 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 556 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 557 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 558 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 559 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 560 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 561 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 562 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 563 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 564 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 565 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 566 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 567 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 568 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 569 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 570 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 571 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 576 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 577 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 578 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 579 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 580 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 581 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 582 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 583 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 584 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 585 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 586 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 587 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 588 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 589 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 590 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 591 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 592 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 593 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 594 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 595 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 596 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 597 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 598 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/high/shard_08/denovo171_s20.cif b/soup/full20/parents/high/shard_08/denovo171_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8f9053d97d717c59f248b30b59637266574251bb --- /dev/null +++ b/soup/full20/parents/high/shard_08/denovo171_s20.cif @@ -0,0 +1,595 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 18 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 19 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 20 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 21 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 37 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 38 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 39 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 40 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 41 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 42 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 43 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 44 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 45 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 46 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 47 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 48 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 49 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 50 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 55 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 56 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 57 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 58 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 59 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 64 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 65 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 66 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 71 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 72 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 73 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 74 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 75 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 76 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 77 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 82 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 83 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 84 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 89 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 90 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 91 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 92 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 93 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 94 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 95 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 100 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 101 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 102 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 103 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 104 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 105 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 106 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 111 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 116 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 117 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 118 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 123 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 128 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 129 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 130 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 131 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 136 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 137 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 138 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 143 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 144 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 145 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 146 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 151 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 152 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 153 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 158 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 159 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 160 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 161 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 162 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 167 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 168 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 169 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 174 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 175 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 176 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 181 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 186 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 191 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 192 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 193 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 194 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 195 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 196 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 197 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 198 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 199 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 200 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 201 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 202 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 207 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 208 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 209 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 214 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 215 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 216 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 217 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 218 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 219 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 220 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 225 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 226 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 227 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 228 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 229 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 230 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 231 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 232 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 233 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 234 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 235 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 236 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 237 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 238 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 239 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 240 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 241 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 242 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 243 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 244 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 245 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 246 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 247 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 248 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 249 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 254 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 255 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 256 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 257 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 258 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 259 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 260 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 261 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 262 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 263 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 264 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 265 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 266 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 267 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 268 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 269 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 270 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 271 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 272 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 273 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 274 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 275 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 276 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 277 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 278 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 283 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 284 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 285 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 286 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 287 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 292 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 293 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 294 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 295 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 296 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 297 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 298 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 299 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 300 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 301 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 302 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 303 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 304 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 305 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 306 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 307 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 312 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 317 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 318 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 319 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 320 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 325 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 326 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 327 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 328 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 329 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 330 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 331 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 332 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 333 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 334 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 335 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 336 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 337 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 338 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 339 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 340 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 341 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 342 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 343 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 344 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 345 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 346 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 347 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 348 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 349 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 354 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 359 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 360 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 361 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 362 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 363 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 364 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 365 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 366 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 367 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 368 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 369 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 370 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 375 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 376 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 377 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 378 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 379 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 380 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 381 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 382 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 383 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 384 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 385 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 386 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 387 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 388 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 393 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 394 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 395 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 396 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 397 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 398 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 399 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 400 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 401 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 402 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 403 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 404 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 405 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 406 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 411 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 412 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 417 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 418 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 419 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 420 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 421 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 422 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 423 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 424 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 425 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 426 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 427 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 428 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 429 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 430 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 431 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 432 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 433 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 434 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 435 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 436 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 437 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 438 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 439 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 440 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 441 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 442 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 443 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 444 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 445 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 446 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 447 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 448 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 449 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 450 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 451 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 452 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 453 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 454 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 455 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 456 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 457 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 458 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 459 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 460 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 461 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 462 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 463 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 464 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 465 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 466 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 467 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 468 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 469 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 470 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 471 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 472 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 473 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 474 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 475 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 480 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 481 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 482 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 483 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 484 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 485 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 486 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 487 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 488 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 489 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 490 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 491 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 496 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 501 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 502 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 503 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 504 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 505 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 506 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 507 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 508 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 509 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 510 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 511 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 512 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 513 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 514 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 515 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 516 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 517 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 518 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 519 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 520 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 521 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 522 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 523 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 524 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 525 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 526 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 527 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 528 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 529 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 530 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 531 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 532 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 537 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 538 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 539 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 540 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 541 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 542 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 543 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 544 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 545 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 546 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 547 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 548 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 549 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 550 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 551 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 552 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 553 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 554 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 555 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 556 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 557 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 558 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 559 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 560 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 561 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 562 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 567 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 568 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 569 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 570 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 571 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 572 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 573 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 578 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 579 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/high/shard_08/denovo185_s20.cif b/soup/full20/parents/high/shard_08/denovo185_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f5f0314efa5233dc087f0b88085dd5137b9181ba --- /dev/null +++ b/soup/full20/parents/high/shard_08/denovo185_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 20 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 21 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 22 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 27 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 32 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 33 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 34 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 35 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 40 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 41 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 46 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 51 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 52 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 53 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 54 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 55 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 60 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 61 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 62 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 63 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 64 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 65 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 66 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 67 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 68 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 73 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 78 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 79 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 80 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 81 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 82 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 87 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 88 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 89 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 90 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 91 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 96 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 97 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 102 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 103 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 104 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 105 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 106 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 111 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 112 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 113 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 114 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 115 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 120 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 125 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 130 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 131 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 132 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 133 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 134 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 135 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 136 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 141 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 142 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 143 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 148 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 149 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 150 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 151 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 152 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 157 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 158 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 159 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 164 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 165 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 166 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 167 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 168 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 173 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 174 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 175 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 176 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 177 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 178 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 179 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 180 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 185 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 186 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 187 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 188 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 189 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 194 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 195 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 196 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 197 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 198 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 199 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 200 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 201 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 202 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 203 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 204 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 205 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 206 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 207 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 208 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 209 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 210 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 211 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 212 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 213 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 214 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 219 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 220 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 221 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 226 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 227 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 228 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 233 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 234 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 239 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 240 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 241 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 254 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 255 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 256 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 257 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 258 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 259 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 260 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 265 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 266 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 267 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 268 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 269 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 278 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 279 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 280 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 281 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 282 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 283 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 284 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 285 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 286 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 287 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 288 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 289 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 290 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 291 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 292 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 293 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 294 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 295 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 296 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 297 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 298 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 299 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 304 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 305 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 306 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 307 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 308 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 309 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 310 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 311 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 312 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 313 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 314 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 315 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 316 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 317 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 318 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 319 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 320 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 321 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 322 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 323 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 324 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 325 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 326 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 327 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 328 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 329 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 330 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 331 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 336 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 337 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 338 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 339 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 340 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 341 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 342 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 343 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 344 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 345 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 346 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 347 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 348 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 349 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 350 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 351 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 352 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 353 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 354 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 355 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 356 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 357 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 358 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 359 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 360 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 361 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 362 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 363 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 368 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 369 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 370 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 371 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 372 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 373 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 374 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 375 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 376 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 377 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 378 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 379 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 380 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 381 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 382 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 383 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 384 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 385 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 386 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 387 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 388 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 389 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 390 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 391 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 392 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 393 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 394 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 399 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 400 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 401 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 402 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 403 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 404 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 405 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 406 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 407 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 408 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 409 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 410 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 411 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 412 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 413 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 414 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 415 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 416 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 417 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 418 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 419 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 420 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 421 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 422 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 423 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 424 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 425 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 426 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 427 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 428 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 429 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 434 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 435 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 436 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 437 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 438 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 439 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 440 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 441 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 442 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 443 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 444 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 445 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 446 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 447 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 448 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 449 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 450 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 451 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 452 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 453 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 454 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 455 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 456 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 457 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 458 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 459 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 460 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 461 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 462 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 463 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 464 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 465 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 466 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 467 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 468 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 469 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 470 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 471 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 472 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 473 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 474 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 475 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 476 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 477 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 478 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 479 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 480 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 481 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 482 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 483 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 484 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 485 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 486 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 487 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 488 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 489 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 490 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 491 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 492 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 493 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 494 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 495 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 496 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 501 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 502 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 503 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 504 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 505 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 506 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 507 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 508 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 509 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 510 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 511 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 512 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 513 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 514 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 515 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 516 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 517 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 518 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 519 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 520 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 525 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 526 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 527 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 528 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 529 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 530 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 531 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 532 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 537 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 538 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 539 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 540 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 545 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 546 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 547 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 548 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 549 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 554 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 555 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 556 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 557 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 558 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 559 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 560 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 561 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 562 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 563 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 564 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 569 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 570 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 571 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 572 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 573 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 574 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 575 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 576 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 577 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_08/denovo187_s20.cif b/soup/full20/parents/high/shard_08/denovo187_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..adaa437058dccdaac2c0391a18133b4f9e6c7756 --- /dev/null +++ b/soup/full20/parents/high/shard_08/denovo187_s20.cif @@ -0,0 +1,595 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 13 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 14 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 15 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 16 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 17 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 18 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 19 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 24 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 25 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 26 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 31 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 36 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 37 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 38 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 47 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 48 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 49 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 50 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 51 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 56 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 57 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 58 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 63 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 64 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 65 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 70 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 71 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 72 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 77 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 78 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 79 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 84 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 85 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 86 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 87 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 88 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 93 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 94 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 95 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 100 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 101 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 102 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 103 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 104 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 109 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 110 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 111 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 112 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 117 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 118 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 119 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 124 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 125 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 130 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 131 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 132 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 137 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 138 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 139 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 140 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 141 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 146 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 147 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 148 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 149 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 150 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 155 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 156 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 157 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 162 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 163 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 168 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 169 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 170 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 171 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 172 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 173 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 174 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 179 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 180 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 181 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 186 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 187 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 188 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 189 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 190 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 191 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 192 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 193 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 198 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 199 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 204 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 205 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 206 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 207 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 208 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 209 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 210 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 211 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 212 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 213 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 214 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 219 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 220 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 221 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 222 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 223 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 228 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 229 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 230 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 231 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 232 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 233 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 234 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 235 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 240 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 241 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 242 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 247 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 248 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 249 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 254 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 255 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 256 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 257 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 258 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 263 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 264 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 265 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 266 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 267 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 272 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 273 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 274 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 275 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 276 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 277 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 278 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 279 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 280 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 281 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 282 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 287 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 288 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 289 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 290 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 291 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 292 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 293 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 294 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 295 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 296 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 297 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 302 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 303 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 304 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 305 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 306 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 307 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 308 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 309 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 310 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 311 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 312 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 313 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 314 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 315 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 316 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 317 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 318 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 319 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 320 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 321 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 322 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 323 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 324 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 329 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 330 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 331 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 332 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 333 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 334 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 335 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 336 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 337 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 338 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 339 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 340 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 341 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 342 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 343 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 344 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 345 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 346 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 347 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 348 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 349 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 350 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 351 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 352 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 353 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 358 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 363 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 364 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 365 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 366 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 367 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 368 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 369 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 370 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 371 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 372 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 373 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 374 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 375 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 376 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 377 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 378 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 379 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 380 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 381 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 382 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 383 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 384 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 385 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 386 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 387 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 388 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 389 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 390 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 391 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 392 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 393 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 398 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 399 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 400 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 401 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 402 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 403 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 404 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 405 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 406 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 407 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 408 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 409 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 410 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 411 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 412 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 413 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 414 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 415 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 416 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 417 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 418 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 419 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 424 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 425 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 426 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 431 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 432 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 433 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 434 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 435 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 440 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 441 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 442 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 443 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 444 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 445 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 446 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 447 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 448 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 449 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 450 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 451 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 452 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 453 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 454 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 455 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 456 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 457 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 458 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 459 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 460 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 461 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 462 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 463 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 464 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 465 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 466 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 467 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 472 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 473 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 474 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 475 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 476 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 477 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 478 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 479 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 480 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 485 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 486 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 487 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 488 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 489 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 490 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 491 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 496 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 497 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 498 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 499 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 500 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 501 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 502 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 503 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 504 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 505 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 506 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 507 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 508 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 509 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 510 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 511 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 512 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 513 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 514 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 515 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 516 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 517 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 518 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 519 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 520 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 521 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 522 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 523 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 524 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 525 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 526 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 527 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 528 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 529 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 530 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 531 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 532 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 533 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 534 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 535 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 536 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 537 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 538 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 539 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 540 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 541 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 542 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 543 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 544 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 545 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 546 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 547 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 548 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 549 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 550 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 551 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 552 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 553 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 554 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 555 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 556 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 557 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 558 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 559 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 560 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 561 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 562 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 563 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 564 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 565 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 566 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 567 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 568 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 569 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 570 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 571 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 572 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 573 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 574 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 575 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 576 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 577 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 578 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 579 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/high/shard_08/denovo22_s20.cif b/soup/full20/parents/high/shard_08/denovo22_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2b244cc58b4c86c4b563a0492e8198c7630775e9 --- /dev/null +++ b/soup/full20/parents/high/shard_08/denovo22_s20.cif @@ -0,0 +1,617 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 15 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 16 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 27 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 28 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 29 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 30 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 31 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 36 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 37 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 38 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 47 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 52 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 53 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 54 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 55 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 56 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 57 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 58 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 59 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 60 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 61 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 62 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 63 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 72 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 73 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 78 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 79 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 80 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 81 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 82 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 83 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 84 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 85 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 86 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 87 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 88 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 89 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 90 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 91 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 92 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 93 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 94 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 95 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 96 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 97 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 98 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 99 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 100 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 101 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 102 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 103 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 104 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 105 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 106 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 107 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 108 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 109 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 110 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 111 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 112 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 113 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 114 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 119 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 120 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 121 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 122 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 123 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 124 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 125 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 126 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 127 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 128 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 133 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 134 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 135 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 136 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 137 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 138 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 139 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 140 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 141 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 142 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 143 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 144 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 145 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 146 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 151 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 156 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 161 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 162 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 163 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 164 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 165 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 166 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 167 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 168 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 169 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 170 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 171 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 172 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 173 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 174 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 175 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 180 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 181 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 182 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 187 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 188 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 189 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 190 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 191 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 192 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 193 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 194 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 195 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 196 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 197 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 198 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 199 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 200 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 201 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 202 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 203 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 204 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 205 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 206 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 207 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 208 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 209 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 210 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 211 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 212 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 213 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 214 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 215 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 216 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 217 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 218 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 219 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 220 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 221 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 222 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 223 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 224 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 225 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 226 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 227 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 228 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 229 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 230 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 231 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 232 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 233 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 234 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 235 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 236 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 237 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 238 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 239 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 240 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 241 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 242 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 243 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 244 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 245 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 246 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 247 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 248 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 253 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 254 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 255 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 256 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 257 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 258 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 259 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 264 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 265 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 266 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 271 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 272 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 273 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 278 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 283 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 284 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 285 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 286 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 287 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 288 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 289 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 290 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 291 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 292 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 293 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 294 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 295 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 296 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 297 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 298 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 299 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 304 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 305 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 306 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 307 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 308 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 309 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 310 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 311 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 312 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 313 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 314 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 315 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 316 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 317 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 318 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 319 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 320 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 321 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 322 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 323 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 324 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 329 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 330 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 331 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 332 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 333 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 334 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 335 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 336 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 337 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 338 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 339 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 340 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 341 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 342 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 347 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 348 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 349 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 350 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 351 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 352 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 353 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 354 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 355 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 356 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 357 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 358 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 359 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 360 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 361 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 362 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 363 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 364 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 365 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 366 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 367 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 368 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 369 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 370 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 375 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 376 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 377 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 378 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 379 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 380 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 381 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 382 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 383 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 384 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 385 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 386 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 387 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 388 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 389 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 390 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 391 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 392 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 393 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 394 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 395 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 396 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 397 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 398 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 407 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 408 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 409 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 410 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 411 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 416 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 417 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 418 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 423 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 424 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 425 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 426 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 427 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 428 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 429 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 430 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 431 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 432 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 433 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 434 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 435 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 436 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 437 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 438 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 439 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 440 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 441 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 442 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 447 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 448 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 449 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 450 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 451 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 456 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 457 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 458 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 459 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 460 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 461 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 462 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 463 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 464 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 465 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 466 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 467 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 468 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 469 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 470 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 471 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 476 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 477 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 478 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 479 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 480 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 481 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 482 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 483 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 484 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 485 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 486 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 491 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 492 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 493 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 494 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 495 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 496 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 497 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 498 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 499 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 500 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 501 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 502 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 503 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 504 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 505 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 506 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 511 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 512 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 513 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 514 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 515 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 516 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 517 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 518 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 519 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 520 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 521 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 522 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 523 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 524 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 525 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 526 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 527 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 528 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 529 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 530 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 531 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 532 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 533 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 534 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 535 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 536 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 537 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 538 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 539 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 540 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 541 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 542 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 543 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 544 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 545 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 546 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 547 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 548 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 549 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 550 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 551 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 552 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 553 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 554 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 555 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 556 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 557 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 558 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 559 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 560 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 561 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 562 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 563 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 564 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 565 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 566 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 567 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 568 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 569 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 570 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 571 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 572 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 573 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 574 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 575 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 576 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 577 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 578 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 579 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 584 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 585 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 586 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 591 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 592 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 593 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 594 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 595 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 600 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 601 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/high/shard_08/denovo8_s20.cif b/soup/full20/parents/high/shard_08/denovo8_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8cef1379fed8a6e76b2eafb72d0f35b8b7e8735c --- /dev/null +++ b/soup/full20/parents/high/shard_08/denovo8_s20.cif @@ -0,0 +1,606 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 27 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 28 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 29 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 34 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 35 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 36 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 41 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 42 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 43 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 44 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 49 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 50 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 51 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 52 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 53 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 58 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 59 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 64 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 65 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 66 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 71 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 72 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 77 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 78 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 79 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 84 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 85 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 86 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 87 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 92 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 93 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 94 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 99 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 100 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 101 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 106 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 107 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 108 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 109 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 110 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 111 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 112 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 117 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 118 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 119 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 124 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 125 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 130 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 131 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 140 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 141 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 142 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 143 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 148 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 149 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 150 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 151 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 156 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 157 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 158 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 163 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 164 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 165 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 166 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 171 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 172 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 177 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 178 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 179 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 180 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 181 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 186 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 187 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 188 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 189 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 194 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 195 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 200 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 201 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 202 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 203 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 204 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 205 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 206 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 207 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 208 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 209 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 210 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 211 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 212 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 213 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 214 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 215 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 216 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 221 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 222 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 223 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 224 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 225 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 230 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 231 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 232 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 237 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 238 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 239 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 244 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 245 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 246 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 251 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 252 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 253 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 254 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 255 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 256 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 257 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 262 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 263 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 264 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 265 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 270 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 271 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 272 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 273 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 274 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 279 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 280 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 281 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 282 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 283 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 284 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 285 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 286 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 291 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 292 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 293 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 294 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 295 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 296 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 297 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 298 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 299 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 300 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 305 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 306 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 307 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 308 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 309 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 314 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 315 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 316 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 317 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 318 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 319 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 320 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 321 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 322 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 323 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 324 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 325 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 326 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 327 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 328 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 329 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 330 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 331 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 332 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 333 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 334 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 335 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 336 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 337 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 342 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 347 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 348 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 349 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 350 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 351 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 352 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 353 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 358 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 359 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 360 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 361 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 362 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 367 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 368 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 369 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 370 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 371 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 372 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 373 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 374 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 375 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 380 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 381 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 382 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 383 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 384 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 385 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 386 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 387 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 388 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 397 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 398 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 399 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 400 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 401 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 402 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 403 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 404 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 405 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 406 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 407 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 408 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 409 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 410 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 411 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 412 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 413 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 414 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 415 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 416 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 417 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 418 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 419 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 420 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 421 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 422 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 423 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 424 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 425 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 426 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 427 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 428 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 429 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 430 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 435 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 436 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 437 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 438 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 439 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 440 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 441 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 442 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 443 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 444 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 445 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 446 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 447 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 448 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 449 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 450 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 451 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 452 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 453 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 454 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 455 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 456 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 461 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 462 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 463 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 464 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 465 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 466 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 467 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 468 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 469 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 470 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 471 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 472 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 473 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 474 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 475 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 476 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 477 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 478 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 479 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 480 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 481 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 482 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 483 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 484 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 485 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 486 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 487 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 488 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 489 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 490 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 491 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 492 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 493 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 494 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 495 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 496 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 497 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 498 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 499 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 500 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 501 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 502 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 503 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 504 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 505 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 506 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 507 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 508 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 509 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 510 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 511 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 512 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 513 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 514 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 515 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 516 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 517 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 518 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 519 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 520 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 521 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 522 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 523 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 524 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 529 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 530 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 531 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 532 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 533 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 534 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 535 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 536 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 537 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 538 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 539 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 540 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 541 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 542 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 543 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 548 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 549 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 550 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 551 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 552 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 553 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 554 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 555 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 556 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 557 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 558 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 559 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 560 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 561 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 562 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 563 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 564 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 565 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 566 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 567 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 568 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 569 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 570 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 571 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 572 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 573 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 574 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 575 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 576 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 577 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 578 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 579 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 580 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 581 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 582 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 583 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 584 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 585 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 586 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 587 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 588 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 589 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 590 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/high/shard_08/denovo94_s20.cif b/soup/full20/parents/high/shard_08/denovo94_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..caa53bfe4f355f42d7827b35645b65231c2b648b --- /dev/null +++ b/soup/full20/parents/high/shard_08/denovo94_s20.cif @@ -0,0 +1,592 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 17 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 18 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 19 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 24 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 29 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 34 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 35 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 36 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 41 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 42 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 47 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 48 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 49 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 50 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 51 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 52 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 53 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 62 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 63 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 64 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 65 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 66 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 67 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 68 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 73 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 78 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 79 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 80 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 85 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 86 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 87 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 96 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 97 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 98 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 103 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 104 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 105 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 110 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 115 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 116 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 117 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 118 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 119 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 124 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 125 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 126 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 127 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 128 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 129 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 130 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 131 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 132 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 133 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 134 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 135 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 140 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 141 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 142 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 147 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 148 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 149 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 150 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 155 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 156 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 157 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 158 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 159 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 164 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 165 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 170 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 171 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 172 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 177 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 178 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 179 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 180 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 181 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 186 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 187 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 188 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 193 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 194 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 195 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 204 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 205 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 206 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 207 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 208 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 209 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 210 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 211 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 212 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 217 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 218 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 219 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 220 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 221 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 222 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 223 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 228 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 229 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 230 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 231 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 232 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 237 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 238 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 239 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 244 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 245 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 250 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 251 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 252 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 253 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 254 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 255 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 256 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 261 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 262 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 263 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 264 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 269 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 274 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 275 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 276 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 281 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 282 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 283 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 284 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 285 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 290 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 291 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 296 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 297 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 302 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 303 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 308 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 309 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 310 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 311 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 312 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 313 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 314 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 315 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 316 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 317 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 318 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 319 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 324 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 325 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 326 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 327 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 328 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 333 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 334 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 335 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 340 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 341 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 342 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 347 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 348 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 349 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 350 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 351 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 352 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 353 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 354 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 355 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 356 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 357 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 358 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 359 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 360 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 365 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 366 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 367 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 372 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 373 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 374 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 379 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 380 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 385 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 386 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 387 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 388 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 389 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 390 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 391 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 392 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 397 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 402 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 407 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 408 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 409 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 410 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 411 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 412 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 413 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 414 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 415 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 416 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 417 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 418 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 419 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 420 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 421 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 422 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 423 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 424 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 425 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 426 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 427 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 428 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 429 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 434 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 435 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 436 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 437 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 438 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 439 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 440 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 441 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 442 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 443 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 444 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 445 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 446 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 447 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 448 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 449 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 450 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 451 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 452 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 453 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 454 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 455 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 456 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 457 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 458 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 459 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 460 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 461 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 462 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 463 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 464 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 465 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 466 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 471 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 472 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 473 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 474 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 475 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 476 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 477 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 478 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 479 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 480 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 481 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 482 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 483 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 484 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 485 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 486 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 487 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 492 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 493 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 494 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 495 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 496 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 497 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 498 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 499 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 500 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 501 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 502 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 503 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 508 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 509 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 510 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 515 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 516 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 517 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 518 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 519 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 520 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 521 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 522 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 523 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 524 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 525 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 526 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 527 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 528 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 529 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 530 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 531 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 532 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 533 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 534 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 535 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 536 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 537 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 538 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 539 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 540 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 541 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 542 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 543 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 544 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 545 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 546 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 547 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 548 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 549 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 550 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 551 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 552 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 553 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 554 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 559 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 560 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 561 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 566 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 567 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 568 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 569 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 570 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 571 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 572 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 573 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 574 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 575 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 576 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/high/shard_09/denovo109_s20.cif b/soup/full20/parents/high/shard_09/denovo109_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..21f06558e4c7437cf0c5c104c50fd168f41e9154 --- /dev/null +++ b/soup/full20/parents/high/shard_09/denovo109_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 21 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 22 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 23 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 28 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 29 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 34 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 39 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 40 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 49 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 50 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 51 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 56 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 57 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 58 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 59 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 60 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 61 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 62 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 67 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 68 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 69 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 70 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 71 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 72 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 73 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 78 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 79 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 80 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 81 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 86 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 87 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 88 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 89 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 90 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 91 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 96 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 97 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 98 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 99 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 100 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 105 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 106 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 107 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 108 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 109 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 114 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 115 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 116 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 125 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 126 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 127 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 128 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 133 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 134 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 135 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 140 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 141 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 142 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 147 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 148 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 149 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 150 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 159 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 160 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 161 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 166 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 167 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 168 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 169 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 170 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 171 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 172 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 173 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 174 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 175 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 176 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 177 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 178 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 179 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 180 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 181 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 182 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 187 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 188 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 189 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 190 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 191 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 192 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 193 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 194 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 195 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 196 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 197 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 198 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 199 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 200 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 201 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 202 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 203 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 204 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 205 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 206 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 207 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 208 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 209 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 210 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 211 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 212 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 213 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 214 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 215 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 216 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 217 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 222 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 223 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 224 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 225 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 226 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 227 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 228 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 229 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 230 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 231 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 232 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 233 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 234 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 235 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 236 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 237 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 238 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 239 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 240 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 241 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 242 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 243 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 244 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 245 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 246 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 247 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 248 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 249 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 250 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 251 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 252 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 253 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 254 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 255 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 256 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 257 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 258 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 259 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 260 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 261 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 262 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 263 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 264 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 265 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 266 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 267 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 268 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 269 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 270 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 271 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 272 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 273 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 274 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 275 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 276 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 277 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 278 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 279 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 280 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 281 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 282 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 283 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 284 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 285 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 290 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 291 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 292 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 293 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 294 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 295 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 296 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 297 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 298 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 299 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 300 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 301 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 302 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 303 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 304 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 305 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 310 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 311 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 312 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 313 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 314 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 315 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 316 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 317 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 318 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 319 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 320 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 321 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 322 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 323 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 324 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 325 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 326 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 327 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 328 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 329 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 330 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 331 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 332 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 333 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 334 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 335 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 336 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 337 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 338 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 339 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 340 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 341 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 342 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 343 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 344 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 345 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 346 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 347 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 348 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 349 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 350 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 351 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 352 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 353 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 354 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 355 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 356 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 357 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 358 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 359 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 360 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 361 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 362 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 363 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 364 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 365 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 366 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 367 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 368 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 369 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 370 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 371 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 372 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 373 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 378 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 379 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 380 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 385 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 386 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 387 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 388 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 389 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 390 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 391 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 392 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 393 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 394 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 395 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 396 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 397 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 398 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 399 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 404 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 405 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 406 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 407 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 412 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 413 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 414 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 415 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 416 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 417 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 418 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 419 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 420 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 421 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 422 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 423 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 424 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 425 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 426 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 427 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 428 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 429 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 430 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 431 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 432 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 433 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 434 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 435 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 436 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 437 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 438 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 439 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 440 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 441 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 442 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 447 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 448 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 449 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 454 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 455 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 456 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 457 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 458 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 459 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 460 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 461 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 462 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 463 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 464 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 465 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 470 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 471 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 472 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 473 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 474 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 475 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 476 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 481 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 482 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 483 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 484 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 485 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 486 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 487 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 488 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 489 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 490 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 491 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 492 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 493 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 494 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 495 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 500 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 501 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 502 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 503 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 504 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 505 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 506 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 507 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 508 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 509 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 510 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 511 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 512 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 513 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 514 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 515 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 516 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 517 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 518 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 519 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 520 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 525 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 526 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 527 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 528 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 529 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 530 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 531 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 532 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 533 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 534 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 535 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 536 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 537 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 538 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 539 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 540 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 541 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 542 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 543 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 544 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 545 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 546 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 547 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 548 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 549 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 554 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 555 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 556 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 561 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 562 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 563 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 564 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 569 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 570 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 571 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 572 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 573 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 574 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 575 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 576 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 577 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 578 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/high/shard_09/denovo111_s20.cif b/soup/full20/parents/high/shard_09/denovo111_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..49d34a9fd01ca91d9eaac4215d5ad151bb7b1b99 --- /dev/null +++ b/soup/full20/parents/high/shard_09/denovo111_s20.cif @@ -0,0 +1,615 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 19 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 20 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 25 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 26 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 27 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 32 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 33 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 34 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 35 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 36 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 37 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 38 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 43 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 44 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 45 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 46 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 47 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 52 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 53 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 58 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 59 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 60 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 65 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 66 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 67 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 68 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 69 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 70 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 71 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 76 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 81 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 82 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 87 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 88 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 89 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 94 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 95 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 96 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 97 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 98 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 103 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 104 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 109 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 110 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 111 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 112 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 113 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 118 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 119 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 120 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 125 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 126 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 127 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 128 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 129 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 130 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 131 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 136 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 137 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 138 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 139 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 140 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 141 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 142 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 143 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 144 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 145 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 146 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 147 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 148 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 149 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 154 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 155 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 156 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 157 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 158 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 159 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 160 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 161 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 162 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 167 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 168 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 169 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 174 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 179 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 180 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 181 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 190 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 191 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 192 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 193 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 194 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 195 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 196 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 197 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 198 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 199 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 200 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 201 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 202 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 203 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 204 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 205 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 206 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 207 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 208 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 209 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 210 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 211 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 212 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 213 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 214 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 215 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 216 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 217 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 222 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 223 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 228 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 229 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 230 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 231 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 232 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 233 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 234 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 235 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 236 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 237 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 238 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 239 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 240 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 241 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 242 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 243 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 244 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 245 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 246 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 247 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 248 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 249 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 250 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 251 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 252 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 253 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 254 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 255 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 260 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 261 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 262 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 263 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 264 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 265 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 266 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 267 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 268 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 269 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 270 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 271 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 272 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 273 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 274 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 275 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 276 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 277 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 278 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 279 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 280 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 281 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 282 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 283 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 284 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 285 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 286 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 287 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 288 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 289 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 290 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 291 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 292 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 293 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 294 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 295 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 296 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 297 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 298 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 299 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 300 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 301 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 302 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 307 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 308 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 309 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 310 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 311 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 316 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 317 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 318 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 319 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 320 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 321 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 322 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 323 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 324 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 325 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 326 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 327 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 328 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 329 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 330 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 335 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 336 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 337 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 338 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 339 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 340 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 341 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 342 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 343 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 344 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 353 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 354 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 355 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 356 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 357 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 358 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 359 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 360 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 361 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 362 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 363 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 364 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 365 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 366 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 371 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 372 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 373 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 374 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 375 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 376 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 377 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 378 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 379 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 380 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 381 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 382 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 383 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 384 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 385 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 386 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 387 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 388 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 389 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 390 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 391 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 392 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 393 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 394 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 395 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 400 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 401 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 402 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 403 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 404 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 405 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 406 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 407 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 408 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 409 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 410 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 411 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 412 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 413 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 414 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 415 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 416 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 417 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 418 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 419 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 420 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 425 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 426 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 427 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 428 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 429 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 430 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 431 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 432 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 433 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 434 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 435 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 436 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 437 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 438 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 439 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 444 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 449 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 450 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 451 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 456 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 457 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 458 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 459 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 460 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 461 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 462 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 463 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 464 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 465 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 466 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 467 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 468 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 473 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 474 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 475 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 476 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 477 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 478 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 479 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 480 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 481 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 482 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 483 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 484 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 485 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 486 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 487 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 488 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 489 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 490 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 491 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 492 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 493 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 494 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 495 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 496 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 497 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 498 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 499 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 500 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 501 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 502 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 507 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 508 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 509 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 510 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 511 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 512 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 513 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 514 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 515 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 516 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 517 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 518 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 519 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 520 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 521 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 522 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 523 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 524 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 525 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 526 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 527 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 528 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 529 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 530 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 531 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 532 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 533 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 534 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 535 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 536 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 537 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 542 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 543 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 544 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 545 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 546 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 547 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 548 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 549 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 550 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 551 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 552 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 553 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 554 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 555 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 556 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 557 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 558 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 563 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 564 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 565 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 566 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 571 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 572 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 573 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 574 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 575 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 576 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 577 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 578 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 579 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 580 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 581 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 582 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 583 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 584 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 585 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 586 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 591 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 592 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 593 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 594 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 595 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 596 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 597 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 598 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 599 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/high/shard_09/denovo114_s20.cif b/soup/full20/parents/high/shard_09/denovo114_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..fd19edcfc861f98e4ef6c5f19395eddfa14ae90a --- /dev/null +++ b/soup/full20/parents/high/shard_09/denovo114_s20.cif @@ -0,0 +1,639 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 14 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 15 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 16 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 17 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 18 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 19 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 20 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 21 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 22 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 23 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 24 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 25 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 26 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 27 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 32 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 33 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 34 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 35 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 36 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 37 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 38 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 43 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 44 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 45 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 46 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 47 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 52 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 53 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 54 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 59 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 60 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 65 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 66 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 67 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 68 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 69 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 74 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 75 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 80 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 81 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 82 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 83 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 84 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 89 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 90 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 91 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 92 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 93 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 94 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 95 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 96 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 97 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 98 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 99 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 104 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 105 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 106 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 111 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 112 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 117 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 118 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 119 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 120 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 121 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 122 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 123 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 124 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 125 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 126 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 127 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 128 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 133 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 134 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 135 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 136 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 137 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 138 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 139 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 140 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 141 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 142 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 143 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 144 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 145 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 146 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 147 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 148 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 149 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 150 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 151 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 152 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 153 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 154 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 155 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 156 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 157 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 158 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 159 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 160 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 161 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 162 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 163 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 164 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 165 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 166 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 167 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 168 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 169 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 170 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 171 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 172 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 173 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 174 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 175 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 176 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 177 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 178 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 179 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 180 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 181 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 182 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 183 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 184 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 185 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 186 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 187 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 188 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 189 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 190 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 191 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 192 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 193 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 194 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 195 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 196 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 197 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 198 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 199 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 200 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 201 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 202 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 203 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 204 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 205 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 206 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 207 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 208 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 209 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 210 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 211 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 212 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 213 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 214 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 215 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 216 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 217 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 218 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 219 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 220 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 221 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 222 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 223 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 224 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 225 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 226 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 227 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 228 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 229 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 230 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 231 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 232 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 233 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 234 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 235 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 236 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 237 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 238 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 239 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 240 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 241 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 242 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 243 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 244 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 245 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 246 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 247 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 248 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 249 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 250 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 251 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 252 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 253 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 254 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 255 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 256 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 257 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 258 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 259 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 260 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 261 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 262 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 263 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 264 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 265 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 266 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 267 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 268 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 269 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 270 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 271 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 272 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 273 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 274 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 275 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 276 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 277 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 278 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 279 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 280 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 281 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 282 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 283 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 284 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 285 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 286 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 287 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 288 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 289 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 290 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 291 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 292 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 293 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 294 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 295 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 296 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 297 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 298 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 299 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 300 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 301 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 302 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 303 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 304 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 305 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 306 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 307 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 308 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 309 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 310 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 311 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 312 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 313 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 314 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 315 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 316 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 317 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 318 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 319 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 320 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 321 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 322 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 323 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 324 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 325 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 326 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 327 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 328 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 329 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 330 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 331 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 332 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 333 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 334 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 335 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 336 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 337 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 338 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 339 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 340 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 341 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 342 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 343 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 344 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 345 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 346 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 347 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 348 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 349 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 350 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 351 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 352 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 353 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 354 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 355 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 356 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 357 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 358 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 359 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 360 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 361 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 362 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 363 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 364 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 365 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 366 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 367 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 368 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 369 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 370 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 371 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 372 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 373 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 374 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 375 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 376 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 377 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 378 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 379 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 380 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 381 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 382 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 383 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 384 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 385 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 386 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 387 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 388 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 389 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 390 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 391 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 392 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 393 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 394 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 395 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 396 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 397 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 398 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 399 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 400 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 401 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 402 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 403 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 404 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 405 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 406 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 407 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 408 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 409 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 410 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 411 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 412 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 413 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 414 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 415 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 420 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 421 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 422 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 423 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 424 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 425 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 426 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 427 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 428 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 429 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 430 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 431 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 432 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 433 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 434 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 435 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 436 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 437 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 438 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 439 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 440 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 441 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 442 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 443 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 444 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 445 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 446 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 447 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 448 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 449 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 450 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 451 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 452 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 453 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 454 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 455 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 456 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 457 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 458 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 459 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 460 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 461 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 462 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 463 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 464 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 465 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 466 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 467 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 468 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 469 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 470 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 471 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 472 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 473 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 474 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 475 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 476 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 477 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 478 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 479 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 480 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 481 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 482 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 483 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 484 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 485 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 486 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 487 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 488 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 489 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 490 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 491 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 492 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 493 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 494 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 495 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 496 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 497 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 498 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 499 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 500 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 501 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 502 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 503 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 504 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 505 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 506 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 507 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 508 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 509 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 510 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 511 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 512 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 513 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 514 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 515 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 516 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 517 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 518 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 519 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 520 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 521 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 522 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 523 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 524 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 525 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 526 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 527 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 528 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 529 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 530 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 531 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 532 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 533 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 534 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 535 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 536 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 537 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 538 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 539 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 540 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 541 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 542 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 543 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 544 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 545 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 546 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 547 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 548 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 549 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 550 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 551 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 552 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 553 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 554 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 555 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 556 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 557 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 558 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 559 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 560 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 561 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 562 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 563 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 564 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 565 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 566 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 567 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 568 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 569 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 570 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 571 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 572 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 573 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 574 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 575 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 576 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 577 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 578 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 579 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 580 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 581 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 582 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 583 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 584 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 585 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 586 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 587 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 588 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 589 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 590 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 591 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 592 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 593 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 594 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 595 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 596 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 597 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 598 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 599 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 600 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 601 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 602 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 603 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 604 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 605 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 606 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 607 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 608 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 609 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 610 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 611 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 612 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 613 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 614 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 615 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 616 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 617 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 618 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 619 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 620 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 621 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 622 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 623 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/high/shard_09/denovo116_s20.cif b/soup/full20/parents/high/shard_09/denovo116_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4a57f61f49f1e7f4ef8383233495e6f76e8c85cb --- /dev/null +++ b/soup/full20/parents/high/shard_09/denovo116_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 14 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 15 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 16 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 29 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 30 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 31 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 32 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 33 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 34 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 35 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 40 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 41 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 42 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 43 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 44 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 45 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 46 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 47 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 48 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 49 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 50 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 51 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 52 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 53 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 54 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 55 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 56 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 57 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 58 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 59 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 60 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 61 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 62 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 63 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 64 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 65 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 66 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 67 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 68 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 69 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 70 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 71 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 72 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 73 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 74 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 75 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 76 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 77 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 78 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 79 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 80 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 81 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 82 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 83 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 84 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 85 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 86 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 87 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 88 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 89 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 90 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 91 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 92 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 93 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 94 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 95 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 96 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 97 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 98 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 99 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 100 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 101 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 102 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 103 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 104 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 105 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 106 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 107 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 108 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 109 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 110 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 111 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 112 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 113 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 114 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 115 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 116 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 117 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 118 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 119 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 120 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 121 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 122 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 123 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 124 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 125 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 126 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 127 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 128 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 129 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 130 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 131 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 132 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 133 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 134 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 135 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 136 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 137 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 138 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 139 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 140 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 141 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 142 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 143 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 144 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 145 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 146 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 147 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 148 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 149 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 150 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 151 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 152 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 153 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 154 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 155 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 156 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 157 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 158 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 159 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 160 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 161 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 162 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 163 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 168 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 169 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 170 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 171 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 172 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 173 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 174 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 175 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 176 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 177 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 178 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 179 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 180 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 181 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 186 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 191 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 192 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 193 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 194 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 195 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 200 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 201 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 206 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 207 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 208 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 209 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 210 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 211 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 212 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 213 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 214 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 215 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 216 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 217 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 222 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 223 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 224 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 229 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 230 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 231 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 232 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 233 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 234 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 235 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 236 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 237 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 238 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 243 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 244 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 245 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 246 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 247 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 248 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 249 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 250 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 251 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 252 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 253 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 254 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 255 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 256 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 257 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 258 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 259 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 260 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 261 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 262 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 263 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 264 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 265 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 266 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 267 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 268 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 269 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 270 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 271 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 272 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 273 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 274 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 275 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 276 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 277 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 278 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 279 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 280 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 281 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 282 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 283 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 284 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 285 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 286 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 287 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 288 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 289 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 290 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 291 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 292 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 293 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 294 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 295 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 296 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 297 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 298 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 299 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 300 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 301 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 302 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 303 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 304 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 305 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 306 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 307 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 308 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 309 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 310 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 311 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 312 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 313 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 314 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 323 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 324 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 325 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 330 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 331 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 332 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 337 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 338 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 339 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 340 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 341 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 342 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 343 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 344 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 345 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 346 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 347 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 348 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 349 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 350 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 351 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 352 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 353 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 354 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 355 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 356 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 357 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 358 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 359 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 360 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 361 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 362 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 363 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 364 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 365 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 366 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 371 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 372 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 373 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 374 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 375 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 376 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 377 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 378 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 379 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 380 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 381 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 382 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 383 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 384 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 385 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 386 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 387 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 392 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 393 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 394 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 399 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 400 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 401 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 402 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 403 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 404 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 405 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 406 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 407 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 408 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 409 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 410 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 411 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 412 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 413 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 414 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 415 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 416 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 417 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 418 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 419 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 420 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 425 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 426 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 427 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 428 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 429 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 430 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 431 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 432 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 433 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 434 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 435 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 436 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 437 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 438 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 439 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 440 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 441 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 442 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 443 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 444 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 445 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 446 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 447 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 448 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 449 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 450 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 451 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 452 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 453 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 454 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 455 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 456 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 457 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 458 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 459 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 460 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 461 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 462 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 463 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 464 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 465 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 466 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 467 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 468 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 469 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 470 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 471 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 472 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 473 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 474 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 475 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 476 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 477 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 478 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 479 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 480 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 481 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 482 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 483 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 484 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 485 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 486 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 487 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 488 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 489 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 490 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 491 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 492 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 493 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 494 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 495 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 496 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 497 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 498 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 499 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 500 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 501 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 502 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 503 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 504 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 505 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 506 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 507 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 508 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 509 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 510 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 511 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 516 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 517 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 518 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 519 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 520 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 521 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 522 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 523 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 524 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 525 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 526 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 527 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 528 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 529 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 530 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 531 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 532 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 533 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 534 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 535 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 536 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 537 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 538 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 539 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 540 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 541 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 542 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 543 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 544 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 545 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 546 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 547 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 548 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 549 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 550 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 551 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 552 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 553 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 554 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 555 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 556 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 557 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 558 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 559 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 564 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 565 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 566 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 571 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 572 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 573 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 574 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 575 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 576 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 577 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 578 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 579 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 580 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 581 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 582 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 583 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 584 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 585 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 586 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 587 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 588 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 589 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 590 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 591 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 592 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 593 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 594 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 595 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 596 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/high/shard_09/denovo129_s20.cif b/soup/full20/parents/high/shard_09/denovo129_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..feaa069d55d7e129b2d97ef699b76ed84c40eb29 --- /dev/null +++ b/soup/full20/parents/high/shard_09/denovo129_s20.cif @@ -0,0 +1,613 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 13 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 14 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 15 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 16 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 29 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 30 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 31 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 32 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 33 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 38 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 39 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 40 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 41 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 42 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 47 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 48 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 49 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 50 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 55 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 56 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 57 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 62 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 67 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 68 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 69 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 70 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 71 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 76 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 77 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 78 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 79 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 80 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 85 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 86 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 87 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 88 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 89 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 90 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 91 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 92 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 93 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 94 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 95 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 96 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 101 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 102 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 103 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 104 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 105 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 106 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 107 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 112 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 113 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 118 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 119 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 120 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 121 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 122 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 123 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 124 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 125 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 126 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 127 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 128 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 133 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 134 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 135 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 136 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 137 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 138 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 139 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 144 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 145 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 146 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 147 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 148 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 153 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 154 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 159 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 160 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 161 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 162 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 163 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 164 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 165 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 170 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 171 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 172 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 173 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 174 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 175 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 176 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 177 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 178 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 179 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 180 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 181 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 182 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 183 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 184 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 185 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 186 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 191 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 192 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 193 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 194 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 195 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 196 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 197 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 198 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 199 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 200 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 201 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 206 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 207 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 208 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 209 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 210 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 211 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 212 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 213 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 214 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 215 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 216 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 217 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 218 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 219 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 220 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 221 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 222 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 223 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 224 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 225 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 226 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 227 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 228 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 229 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 230 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 231 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 232 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 233 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 234 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 235 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 236 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 237 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 238 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 239 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 240 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 241 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 242 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 243 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 244 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 245 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 246 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 247 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 248 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 249 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 258 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 259 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 260 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 261 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 262 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 263 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 264 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 265 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 266 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 267 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 268 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 269 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 274 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 275 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 280 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 285 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 286 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 287 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 292 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 293 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 294 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 299 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 300 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 301 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 302 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 307 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 308 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 313 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 314 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 315 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 316 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 317 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 318 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 319 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 320 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 321 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 322 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 323 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 324 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 325 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 326 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 327 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 328 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 329 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 330 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 331 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 332 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 333 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 334 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 335 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 336 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 337 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 338 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 339 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 340 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 345 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 346 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 347 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 348 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 349 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 354 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 355 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 356 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 357 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 358 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 359 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 360 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 361 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 362 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 363 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 364 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 365 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 366 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 367 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 368 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 369 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 370 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 371 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 372 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 373 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 374 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 375 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 376 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 377 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 378 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 379 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 380 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 381 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 382 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 383 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 384 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 385 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 386 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 387 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 392 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 393 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 394 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 395 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 396 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 397 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 398 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 399 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 400 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 401 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 402 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 403 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 404 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 405 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 406 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 407 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 408 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 409 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 410 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 411 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 412 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 413 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 414 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 415 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 416 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 421 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 422 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 423 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 428 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 429 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 430 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 431 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 432 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 433 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 434 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 435 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 436 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 437 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 438 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 439 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 440 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 441 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 442 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 443 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 444 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 445 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 446 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 451 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 452 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 453 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 454 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 455 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 456 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 457 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 458 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 459 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 460 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 461 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 462 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 463 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 464 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 465 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 466 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 467 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 468 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 473 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 474 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 475 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 476 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 481 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 482 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 483 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 484 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 485 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 486 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 487 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 488 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 489 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 490 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 491 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 492 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 493 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 494 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 495 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 496 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 497 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 498 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 499 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 500 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 501 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 506 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 507 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 508 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 509 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 510 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 511 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 512 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 513 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 514 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 515 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 516 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 517 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 518 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 519 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 520 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 521 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 526 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 527 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 528 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 529 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 534 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 535 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 536 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 541 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 542 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 543 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 544 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 545 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 546 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 547 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 548 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 549 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 550 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 555 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 556 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 557 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 558 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 559 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 560 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 561 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 562 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 563 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 564 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 565 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 566 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 571 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 572 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 573 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 574 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 575 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 576 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 577 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 578 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 579 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 580 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 581 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 582 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 583 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 584 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 589 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 590 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 591 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 592 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 593 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 594 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 595 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 596 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 597 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/high/shard_09/denovo131_s20.cif b/soup/full20/parents/high/shard_09/denovo131_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f6c2f08ec8b1c6c4ec2d1cd1a7c166d28caca0f1 --- /dev/null +++ b/soup/full20/parents/high/shard_09/denovo131_s20.cif @@ -0,0 +1,588 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 10 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 11 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 12 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 13 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 18 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 19 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 20 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 21 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 26 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 27 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 28 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 33 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 34 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 39 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 40 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 41 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 42 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 47 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 52 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 53 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 54 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 59 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 60 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 61 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 62 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 63 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 64 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 65 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 70 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 71 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 72 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 73 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 74 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 79 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 80 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 81 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 86 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 87 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 88 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 89 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 90 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 95 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 96 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 97 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 102 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 103 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 104 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 109 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 110 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 111 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 124 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 125 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 126 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 131 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 132 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 133 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 134 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 135 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 140 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 141 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 142 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 147 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 148 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 149 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 154 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 159 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 160 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 161 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 162 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 163 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 164 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 165 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 166 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 167 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 172 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 173 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 174 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 175 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 176 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 181 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 182 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 183 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 184 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 185 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 190 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 191 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 192 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 193 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 194 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 195 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 196 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 197 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 198 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 199 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 200 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 201 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 202 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 207 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 208 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 209 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 210 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 211 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 212 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 213 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 218 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 219 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 220 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 221 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 222 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 223 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 224 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 225 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 226 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 227 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 228 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 229 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 230 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 231 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 232 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 233 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 238 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 239 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 244 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 249 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 250 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 251 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 252 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 253 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 254 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 255 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 256 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 257 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 258 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 259 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 260 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 261 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 262 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 263 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 264 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 265 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 266 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 267 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 272 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 273 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 278 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 279 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 280 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 281 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 282 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 283 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 284 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 285 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 286 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 287 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 288 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 289 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 290 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 291 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 292 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 293 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 294 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 295 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 296 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 297 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 298 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 299 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 300 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 301 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 302 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 303 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 304 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 305 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 310 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 311 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 312 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 313 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 314 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 315 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 316 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 317 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 318 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 319 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 320 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 321 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 322 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 323 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 324 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 325 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 326 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 327 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 328 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 329 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 330 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 331 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 332 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 333 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 334 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 335 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 336 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 337 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 338 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 339 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 340 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 341 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 342 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 343 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 344 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 345 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 346 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 347 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 348 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 349 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 350 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 351 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 352 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 353 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 354 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 355 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 356 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 357 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 358 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 359 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 360 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 361 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 362 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 363 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 364 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 365 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 366 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 367 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 368 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 369 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 370 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 371 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 372 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 373 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 374 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 375 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 376 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 377 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 378 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 379 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 380 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 381 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 382 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 383 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 384 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 385 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 386 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 387 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 388 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 389 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 390 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 391 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 392 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 393 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 394 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 395 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 396 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 397 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 398 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 399 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 400 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 401 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 402 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 403 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 404 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 405 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 406 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 407 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 412 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 413 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 414 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 415 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 416 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 417 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 418 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 419 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 420 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 421 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 422 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 423 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 424 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 425 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 426 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 427 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 428 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 429 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 430 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 431 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 432 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 433 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 434 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 435 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 436 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 437 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 438 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 439 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 440 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 441 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 442 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 443 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 444 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 445 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 446 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 451 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 452 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 453 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 454 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 455 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 460 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 465 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 466 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 467 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 468 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 469 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 470 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 471 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 472 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 473 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 474 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 475 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 476 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 477 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 478 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 479 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 480 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 481 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 482 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 483 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 484 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 485 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 486 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 487 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 488 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 489 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 490 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 491 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 492 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 493 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 494 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 495 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 496 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 497 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 498 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 499 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 500 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 501 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 502 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 503 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 504 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 505 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 506 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 507 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 512 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 513 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 514 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 519 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 520 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 521 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 522 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 523 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 524 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 525 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 526 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 527 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 528 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 529 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 530 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 531 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 532 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 533 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 534 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 535 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 536 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 537 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 538 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 539 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 540 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 541 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 542 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 543 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 544 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 545 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 546 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 547 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 548 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 549 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 550 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 551 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 552 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 553 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 554 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 555 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 556 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 557 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 558 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 559 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 560 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 561 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 562 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 563 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 564 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 565 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 566 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 567 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 568 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 569 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 570 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 571 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 572 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/high/shard_09/denovo158_s20.cif b/soup/full20/parents/high/shard_09/denovo158_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e93d0b27bcb1037d1c1c28a70d8b1633df914f00 --- /dev/null +++ b/soup/full20/parents/high/shard_09/denovo158_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 17 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 18 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 19 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 20 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 25 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 26 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 27 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 36 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 37 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 38 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 43 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 44 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 45 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 46 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 47 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 52 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 53 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 54 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 59 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 60 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 61 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 62 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 63 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 64 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 65 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 74 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 75 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 80 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 81 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 82 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 83 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 84 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 89 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 90 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 91 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 96 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 97 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 98 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 103 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 104 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 105 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 110 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 111 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 112 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 113 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 114 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 115 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 116 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 121 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 122 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 127 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 128 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 129 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 130 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 131 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 132 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 133 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 134 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 135 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 136 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 141 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 142 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 143 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 148 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 149 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 154 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 155 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 156 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 161 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 162 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 163 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 164 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 165 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 166 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 167 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 168 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 169 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 174 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 175 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 176 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 177 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 178 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 179 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 180 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 181 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 182 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 183 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 184 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 185 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 186 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 187 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 188 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 193 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 194 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 195 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 196 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 197 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 198 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 199 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 200 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 201 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 202 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 207 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 208 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 209 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 210 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 215 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 216 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 217 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 222 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 223 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 224 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 225 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 226 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 231 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 232 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 233 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 234 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 235 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 236 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 237 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 238 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 239 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 240 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 241 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 242 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 243 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 244 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 245 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 246 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 247 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 248 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 249 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 250 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 251 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 252 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 253 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 254 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 255 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 256 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 257 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 258 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 259 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 260 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 261 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 262 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 263 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 264 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 265 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 266 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 267 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 268 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 269 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 270 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 271 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 272 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 273 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 274 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 275 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 276 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 277 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 278 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 279 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 284 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 285 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 286 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 287 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 288 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 289 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 290 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 291 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 292 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 293 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 294 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 295 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 296 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 297 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 298 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 299 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 304 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 305 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 306 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 307 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 308 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 309 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 310 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 311 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 312 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 313 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 314 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 315 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 316 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 317 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 318 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 319 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 324 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 325 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 326 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 327 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 328 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 329 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 330 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 331 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 332 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 333 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 338 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 339 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 340 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 341 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 342 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 343 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 344 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 345 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 346 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 347 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 348 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 349 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 350 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 351 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 352 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 353 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 354 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 355 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 356 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 357 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 358 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 359 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 360 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 361 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 362 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 363 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 364 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 365 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 366 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 367 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 368 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 373 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 374 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 375 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 376 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 377 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 378 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 379 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 380 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 381 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 382 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 383 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 384 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 385 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 386 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 387 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 388 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 389 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 390 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 391 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 392 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 393 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 394 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 395 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 396 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 397 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 398 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 399 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 400 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 401 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 402 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 403 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 404 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 409 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 410 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 411 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 412 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 413 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 418 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 419 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 420 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 421 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 422 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 423 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 424 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 425 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 426 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 427 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 428 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 429 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 434 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 435 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 436 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 437 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 438 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 439 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 440 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 441 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 442 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 443 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 444 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 445 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 446 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 451 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 452 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 453 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 454 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 455 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 456 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 457 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 458 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 459 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 460 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 461 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 462 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 463 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 464 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 465 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 466 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 467 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 468 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 469 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 470 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 471 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 472 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 473 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 474 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 475 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 476 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 481 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 482 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 483 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 488 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 489 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 490 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 491 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 492 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 493 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 494 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 495 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 496 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 497 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 498 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 499 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 500 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 501 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 502 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 503 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 504 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 505 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 506 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 507 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 508 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 509 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 510 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 515 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 516 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 517 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 518 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 519 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 520 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 521 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 522 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 523 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 524 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 525 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 526 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 527 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 528 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 529 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 530 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 531 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 532 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 533 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 534 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 535 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 536 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 537 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 538 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 539 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 540 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 541 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 542 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 543 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 548 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 549 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 550 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 551 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 552 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 553 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 554 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 559 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 560 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 561 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 562 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 563 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 564 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 565 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 566 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 567 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 568 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 569 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 570 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 571 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 572 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 573 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/high/shard_09/denovo181_s20.cif b/soup/full20/parents/high/shard_09/denovo181_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..958a20581fb99ec8be7785648df5c24f874cf149 --- /dev/null +++ b/soup/full20/parents/high/shard_09/denovo181_s20.cif @@ -0,0 +1,607 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 12 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 13 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 14 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 19 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 20 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 25 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 26 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 27 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 28 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 29 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 30 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 31 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 36 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 37 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 38 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 39 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 40 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 45 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 46 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 47 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 48 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 49 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 54 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 55 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 56 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 61 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 62 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 67 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 68 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 69 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 70 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 71 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 72 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 73 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 78 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 79 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 80 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 81 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 86 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 87 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 88 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 97 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 102 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 103 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 104 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 105 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 106 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 111 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 112 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 113 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 114 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 119 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 120 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 121 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 130 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 135 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 136 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 137 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 138 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 139 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 140 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 141 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 142 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 143 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 148 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 149 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 150 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 151 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 152 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 157 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 158 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 163 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 168 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 173 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 174 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 175 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 176 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 181 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 186 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 187 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 188 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 189 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 190 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 195 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 196 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 197 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 198 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 199 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 204 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 205 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 206 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 207 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 212 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 213 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 214 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 215 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 216 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 221 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 222 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 223 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 224 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 225 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 230 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 231 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 232 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 233 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 234 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 239 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 240 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 241 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 250 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 251 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 252 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 253 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 254 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 259 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 260 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 261 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 262 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 263 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 264 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 265 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 266 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 267 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 268 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 269 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 270 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 271 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 272 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 273 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 274 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 275 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 276 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 277 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 282 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 283 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 284 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 285 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 286 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 287 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 288 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 293 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 294 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 299 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 300 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 305 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 306 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 307 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 312 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 313 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 314 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 315 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 316 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 317 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 318 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 319 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 320 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 329 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 330 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 331 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 332 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 333 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 338 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 339 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 340 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 341 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 342 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 347 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 348 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 349 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 350 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 351 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 352 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 353 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 354 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 355 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 356 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 361 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 362 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 363 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 364 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 365 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 366 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 367 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 368 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 369 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 370 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 371 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 372 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 373 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 374 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 375 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 376 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 377 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 378 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 379 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 380 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 381 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 382 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 383 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 384 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 385 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 386 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 387 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 388 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 389 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 390 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 391 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 392 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 397 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 398 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 399 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 400 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 401 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 402 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 403 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 404 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 409 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 410 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 411 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 412 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 413 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 418 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 419 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 420 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 421 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 422 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 423 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 424 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 425 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 426 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 427 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 428 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 429 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 430 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 431 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 432 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 437 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 438 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 439 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 440 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 441 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 442 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 443 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 444 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 445 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 446 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 447 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 448 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 449 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 450 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 451 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 452 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 453 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 454 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 455 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 456 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 457 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 458 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 459 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 460 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 461 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 462 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 463 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 464 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 465 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 466 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 467 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 468 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 473 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 474 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 475 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 480 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 481 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 482 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 483 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 484 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 489 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 490 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 491 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 492 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 493 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 494 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 495 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 496 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 501 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 502 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 503 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 504 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 505 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 506 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 507 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 508 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 509 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 510 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 511 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 512 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 513 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 514 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 515 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 516 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 517 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 518 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 519 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 520 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 521 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 522 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 523 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 524 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 525 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 526 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 527 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 528 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 529 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 530 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 531 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 532 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 533 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 534 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 535 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 536 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 537 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 538 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 539 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 540 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 541 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 542 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 543 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 544 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 545 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 546 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 547 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 548 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 549 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 550 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 551 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 552 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 553 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 554 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 555 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 556 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 557 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 558 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 559 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 560 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 561 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 562 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 563 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 564 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 565 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 566 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 567 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 568 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 569 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 570 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 571 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 572 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 577 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 578 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 579 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 580 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 581 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 582 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 583 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 584 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 585 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 586 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 587 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 588 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 589 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 590 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 591 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/high/shard_09/denovo55_s20.cif b/soup/full20/parents/high/shard_09/denovo55_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d2cbd4f86cb0414534dafcff3a8c57f5cb8dd663 --- /dev/null +++ b/soup/full20/parents/high/shard_09/denovo55_s20.cif @@ -0,0 +1,615 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 10 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 11 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 12 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 13 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 18 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 19 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 20 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 21 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 22 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 23 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 24 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 25 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 30 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 31 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 32 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 33 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 34 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 39 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 40 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 41 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 42 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 43 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 48 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 49 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 50 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 51 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 52 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 57 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 58 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 59 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 60 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 61 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 62 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 63 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 68 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 73 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 74 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 75 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 76 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 77 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 78 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 79 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 84 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 85 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 86 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 91 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 92 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 93 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 98 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 99 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 100 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 109 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 110 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 111 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 112 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 113 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 114 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 115 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 120 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 121 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 122 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 123 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 124 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 129 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 130 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 131 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 136 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 137 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 138 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 139 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 140 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 141 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 142 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 143 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 144 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 145 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 146 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 147 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 148 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 157 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 158 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 159 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 160 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 161 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 166 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 167 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 168 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 169 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 174 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 175 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 176 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 177 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 178 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 183 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 184 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 185 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 186 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 187 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 192 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 193 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 194 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 195 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 200 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 201 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 202 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 207 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 208 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 209 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 214 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 215 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 216 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 225 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 226 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 227 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 232 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 233 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 234 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 239 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 240 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 241 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 242 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 243 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 244 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 245 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 246 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 247 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 248 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 249 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 250 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 251 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 252 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 253 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 254 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 255 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 260 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 261 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 262 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 263 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 264 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 269 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 270 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 271 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 272 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 273 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 274 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 275 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 280 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 281 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 282 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 283 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 284 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 289 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 290 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 291 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 292 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 293 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 294 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 295 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 296 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 297 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 298 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 299 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 300 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 301 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 302 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 303 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 304 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 305 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 306 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 307 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 308 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 309 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 310 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 311 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 312 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 313 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 314 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 315 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 316 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 317 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 318 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 319 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 320 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 321 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 322 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 323 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 324 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 325 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 326 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 327 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 328 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 329 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 330 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 331 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 332 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 333 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 334 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 335 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 336 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 337 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 338 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 339 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 340 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 341 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 342 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 343 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 344 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 345 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 346 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 347 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 348 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 349 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 350 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 351 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 352 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 353 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 354 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 355 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 360 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 361 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 362 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 363 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 364 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 365 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 366 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 367 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 368 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 369 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 370 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 371 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 372 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 373 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 374 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 375 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 376 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 377 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 378 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 379 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 380 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 381 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 382 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 383 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 384 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 385 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 386 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 387 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 388 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 389 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 390 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 391 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 392 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 393 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 394 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 395 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 400 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 401 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 402 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 403 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 404 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 405 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 406 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 407 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 408 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 409 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 410 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 411 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 412 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 413 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 414 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 415 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 416 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 421 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 422 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 423 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 424 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 425 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 426 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 427 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 428 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 429 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 430 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 431 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 432 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 433 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 434 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 435 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 436 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 437 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 438 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 439 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 440 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 441 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 442 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 443 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 444 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 445 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 446 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 447 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 448 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 449 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 450 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 451 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 452 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 453 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 454 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 455 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 456 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 457 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 458 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 459 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 460 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 461 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 462 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 463 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 464 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 465 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 466 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 467 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 468 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 473 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 474 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 475 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 476 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 481 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 482 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 483 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 488 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 489 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 494 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 495 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 496 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 497 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 498 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 499 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 500 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 501 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 506 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 507 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 508 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 509 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 510 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 511 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 512 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 513 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 514 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 515 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 516 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 517 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 518 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 519 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 520 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 521 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 522 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 523 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 524 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 525 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 526 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 527 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 528 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 529 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 530 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 535 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 536 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 537 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 538 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 539 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 540 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 541 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 542 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 543 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 544 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 545 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 546 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 547 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 548 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 549 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 550 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 551 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 552 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 553 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 554 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 555 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 556 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 557 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 558 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 559 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 560 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 561 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 562 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 563 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 564 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 565 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 566 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 567 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 568 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 569 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 570 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 571 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 576 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 577 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 578 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 579 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 584 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 585 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 586 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 587 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 588 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 593 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 594 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 595 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/high/shard_09/denovo83_s20.cif b/soup/full20/parents/high/shard_09/denovo83_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a0527c2e40b98d3e77aa3303314cead83cb2f660 --- /dev/null +++ b/soup/full20/parents/high/shard_09/denovo83_s20.cif @@ -0,0 +1,627 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 17 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 22 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 23 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 24 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 25 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 26 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 31 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 32 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 33 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 34 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 35 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 40 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 41 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 42 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 43 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 52 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 53 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 54 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 55 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 56 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 61 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 62 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 63 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 64 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 65 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 66 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 67 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 68 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 69 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 70 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 71 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 72 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 73 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 74 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 79 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 80 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 81 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 82 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 83 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 84 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 85 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 86 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 87 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 88 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 93 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 98 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 99 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 100 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 101 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 106 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 107 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 108 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 113 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 114 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 115 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 116 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 117 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 118 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 119 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 120 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 121 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 122 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 123 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 124 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 125 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 126 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 127 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 128 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 129 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 130 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 131 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 132 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 133 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 134 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 135 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 136 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 137 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 142 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 143 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 144 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 145 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 146 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 147 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 148 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 149 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 150 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 151 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 152 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 157 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 158 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 159 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 160 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 161 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 162 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 163 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 168 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 169 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 170 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 171 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 172 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 173 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 174 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 175 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 176 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 177 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 178 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 179 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 180 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 181 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 182 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 183 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 184 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 185 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 186 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 187 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 188 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 189 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 190 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 191 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 192 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 193 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 194 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 195 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 196 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 197 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 198 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 199 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 200 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 201 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 202 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 203 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 204 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 205 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 206 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 207 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 208 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 209 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 210 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 211 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 212 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 213 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 214 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 215 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 216 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 217 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 218 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 219 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 220 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 221 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 222 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 227 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 228 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 229 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 230 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 231 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 232 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 233 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 234 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 235 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 236 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 237 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 238 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 239 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 240 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 241 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 242 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 243 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 244 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 245 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 246 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 247 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 248 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 249 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 250 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 251 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 252 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 253 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 254 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 255 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 256 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 257 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 258 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 259 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 260 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 261 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 262 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 263 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 264 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 265 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 266 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 267 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 268 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 269 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 270 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 271 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 272 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 273 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 274 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 275 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 276 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 277 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 278 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 279 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 280 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 281 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 282 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 283 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 284 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 285 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 286 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 287 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 288 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 289 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 290 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 291 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 292 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 293 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 294 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 295 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 296 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 297 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 298 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 299 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 300 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 301 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 302 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 303 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 304 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 305 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 306 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 307 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 308 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 309 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 310 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 311 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 312 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 313 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 314 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 315 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 316 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 317 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 318 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 319 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 320 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 321 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 322 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 323 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 324 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 325 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 326 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 327 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 328 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 329 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 330 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 331 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 332 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 333 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 334 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 335 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 336 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 337 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 338 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 339 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 340 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 341 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 342 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 343 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 344 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 345 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 346 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 347 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 348 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 349 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 350 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 351 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 352 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 353 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 354 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 355 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 356 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 357 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 358 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 359 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 360 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 361 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 362 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 363 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 364 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 365 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 366 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 367 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 368 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 369 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 370 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 371 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 372 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 373 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 374 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 375 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 376 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 377 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 378 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 379 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 380 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 381 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 382 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 383 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 384 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 385 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 386 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 387 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 388 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 389 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 390 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 391 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 392 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 393 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 394 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 395 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 396 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 397 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 398 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 399 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 400 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 401 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 402 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 403 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 404 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 405 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 406 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 407 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 408 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 409 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 410 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 411 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 412 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 413 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 414 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 415 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 420 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 421 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 422 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 423 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 424 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 425 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 426 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 427 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 428 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 429 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 430 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 431 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 432 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 433 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 434 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 435 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 436 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 437 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 438 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 443 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 444 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 445 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 446 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 447 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 448 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 449 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 450 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 451 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 452 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 453 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 454 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 455 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 456 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 457 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 458 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 459 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 460 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 461 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 466 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 467 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 468 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 469 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 470 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 471 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 472 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 473 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 474 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 475 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 476 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 481 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 482 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 483 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 484 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 485 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 486 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 487 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 488 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 489 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 494 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 495 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 496 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 497 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 498 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 499 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 500 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 501 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 502 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 503 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 504 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 505 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 506 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 507 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 508 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 509 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 510 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 511 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 512 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 513 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 514 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 515 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 516 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 517 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 518 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 519 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 520 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 521 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 522 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 523 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 524 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 525 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 526 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 527 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 528 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 529 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 530 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 531 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 532 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 533 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 534 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 535 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 536 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 537 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 538 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 539 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 540 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 541 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 542 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 543 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 544 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 545 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 546 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 547 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 548 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 549 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 550 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 551 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 552 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 553 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 554 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 555 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 556 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 557 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 558 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 559 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 560 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 561 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 562 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 563 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 564 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 565 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 566 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 567 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 568 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 569 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 570 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 571 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 572 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 573 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 574 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 575 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 576 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 577 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 578 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 579 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 580 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 581 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 582 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 583 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 584 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 585 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 586 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 587 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 588 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 589 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 590 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 591 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 592 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 593 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 594 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 595 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 596 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 597 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 598 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 599 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 600 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 601 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 602 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 603 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 604 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 605 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 606 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 607 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 608 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 609 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 610 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 611 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/posttrain_soup.yaml b/soup/full20/parents/low/posttrain_soup.yaml new file mode 100644 index 0000000000000000000000000000000000000000..94d1f47b1aaa71d67ccf92ad7163f8298efad718 --- /dev/null +++ b/soup/full20/parents/low/posttrain_soup.yaml @@ -0,0 +1,108 @@ +env: + env_abs_window: true + env_dT_clamp: 20.0 + env_dph_clamp: 2.0 + env_offset_clamp: true + env_offset_dim: 2 + env_ph_max: 10.0 + env_ph_min: 2.0 + env_temp_max: 330.0 + env_temp_min: 260.0 + episode_max_steps: 20 + force_clamp: 0.5 + force_dim: 16 + ionic_default: 0.0 + metric_dim: 5 + mutation_every: 20 + ph_max: 14.0 + ph_min: 0.0 + ph_rebuild_threshold: 0.05 + pressure: 1.0 + relax_iters: 50 + reward_ref: 100000 + strict_incomplete: true + temp_max: 400.0 + temp_min: 150.0 + tolerance: 2.0 + u_window: 10 +es: + conservation_external: '' + conservation_mask: false + conservation_threshold: 0.8 + crossover_rate: 0.5 + elites: 4 + fitness_survive_steps: 20 + freeze_backbone: true + generations: 50 + head_b_noise: 0.05 + head_c_noise: 0.05 + mutation_rate: 0.1 + n_mutations_per_candidate: + - 1 + - 3 + population: 8 + q_gate: 0.5 +post: + anchor_ph: 7.0 + anchor_temp: 298.0 + ckpt_dir: ../data/data_efficiency/soup_rl/low/checkpoints/posttrain + ckpt_every: 10 + conf_batch: 16 + conf_lr: 0.0001 + conf_train_interval: 10 + env_delta_T: 5.0 + env_delta_ph: 5 + finetune_batch_size: 16 + finetune_epochs: 1 + finetune_lr: 0.0001 + finetune_out: checkpoints/pretrain/finetuned.weights.h5 + log_dir: ../data/data_efficiency/soup_rl/low/runs/posttrain + log_every: 10 + max_episodes: 40 + max_seq_len: 150 + min_seq_len: 70 + no_survivor_abort: 15 + escape_step_threshold: 5 + escape_after: 3 + recovery_episodes: 4 + recovery_delta_ph: 1.0 + recovery_delta_T: 5.0 + nan_watchdog: true + path_a_threads: 2 + phase_map_dir: ../data/data_efficiency/soup_rl/low/phase_maps + phase_map_interval: 0 + phase_map_ph_range: + - 2.0 + - 11.0 + - 1.0 + phase_map_temp_range: + - 250.0 + - 350.0 + - 10.0 + pretrain_ckpt: checkpoints/pretrain/NONE_soup + pretrain_config: configs/pretrain.yaml + pretrain_tfrecord_dir: data/tfrecords + pseudo_label_dir: ../data/data_efficiency/soup_rl/low/pseudo_labels + pseudo_tfrecord_path: ../data/data_efficiency/soup_rl/low/pseudo.tfrecord + pseudo_weight_repeat: 8 + quick_check_steps: 20 +sac: + aa_dim: 20 + trace_layers: false + eager_update: false + batch_size: 32 + buffer_capacity: 300000 + discrete_position_dim: 256 + enable_mutation_head: true + gamma: 0.99 + gumbel_tau: 1.0 + hidden_dim: 256 + lr_actor: 0.0003 + lr_alpha: 0.0003 + lr_critic: 0.0003 + mutation_every: 20 + target_entropy_factor: 0.5 + tau: 0.005 + track_mutation_mask: true + u_ref: 100000 + update_every_steps: 20 diff --git a/soup/full20/parents/low/shard_00/denovo119_s20.cif b/soup/full20/parents/low/shard_00/denovo119_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e0edcdc7d27bc1f732294ceb85635332858568ce --- /dev/null +++ b/soup/full20/parents/low/shard_00/denovo119_s20.cif @@ -0,0 +1,563 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 14 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 15 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 16 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 17 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 18 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 32 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 33 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 34 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 43 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 44 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 45 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 46 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 47 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 52 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 53 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 58 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 59 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 60 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 65 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 66 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 67 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 68 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 69 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 74 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 75 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 76 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 81 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 82 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 83 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 88 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 89 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 90 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 95 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 100 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 101 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 102 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 107 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 108 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 109 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 110 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 111 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 112 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 113 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 114 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 119 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 120 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 121 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 122 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 123 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 124 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 125 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 126 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 127 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 128 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 133 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 134 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 135 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 136 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 137 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 138 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 139 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 140 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 141 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 142 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 143 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 144 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 145 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 146 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 147 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 148 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 149 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 150 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 151 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 152 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 153 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 154 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 155 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 156 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 157 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 158 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 159 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 160 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 161 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 162 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 163 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 164 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 165 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 166 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 167 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 168 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 169 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 170 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 171 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 172 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 173 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 174 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 175 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 176 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 177 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 178 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 179 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 180 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 181 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 182 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 183 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 184 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 185 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 186 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 187 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 188 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 189 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 190 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 191 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 192 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 193 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 194 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 195 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 196 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 197 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 198 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 199 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 200 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 205 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 206 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 207 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 212 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 213 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 214 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 215 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 216 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 217 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 218 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 219 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 220 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 221 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 222 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 223 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 224 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 225 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 226 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 231 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 232 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 233 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 234 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 235 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 236 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 237 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 238 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 239 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 240 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 241 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 242 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 243 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 244 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 245 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 246 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 247 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 248 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 249 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 250 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 251 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 252 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 253 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 254 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 255 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 256 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 257 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 258 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 259 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 260 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 261 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 262 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 263 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 264 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 265 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 266 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 267 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 268 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 269 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 270 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 271 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 272 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 273 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 274 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 275 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 276 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 277 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 278 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 279 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 280 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 281 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 282 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 283 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 284 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 285 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 286 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 287 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 288 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 289 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 290 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 291 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 292 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 293 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 294 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 295 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 296 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 301 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 302 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 303 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 304 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 305 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 306 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 307 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 308 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 309 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 310 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 311 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 312 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 313 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 314 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 315 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 316 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 317 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 318 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 319 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 320 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 321 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 322 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 323 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 324 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 325 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 326 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 327 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 328 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 329 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 330 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 331 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 332 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 333 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 334 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 335 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 336 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 337 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 338 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 339 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 340 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 341 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 342 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 343 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 344 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 345 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 346 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 347 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 348 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 349 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 350 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 351 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 352 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 353 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 354 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 355 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 360 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 361 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 362 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 363 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 364 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 365 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 366 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 367 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 368 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 373 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 374 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 375 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 376 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 377 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 378 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 379 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 380 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 385 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 386 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 387 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 388 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 389 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 390 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 391 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 392 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 393 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 394 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 395 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 396 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 397 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 398 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 399 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 400 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 401 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 402 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 403 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 404 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 405 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 406 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 407 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 412 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 413 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 414 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 415 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 416 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 417 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 418 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 419 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 420 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 421 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 422 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 423 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 424 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 425 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 426 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 427 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 428 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 429 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 430 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 431 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 432 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 433 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 434 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 435 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 436 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 437 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 438 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 439 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 444 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 445 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 446 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 447 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 448 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 449 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 450 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 451 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 452 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 453 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 454 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 455 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 456 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 457 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 458 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 459 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 464 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 465 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 470 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 475 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 476 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 477 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 478 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 479 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 480 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 481 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 482 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 483 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 484 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 485 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 486 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 487 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 488 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 489 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 490 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 491 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 492 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 493 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 494 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 495 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 496 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 497 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 498 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 499 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 500 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 501 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 502 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 503 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 504 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 505 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 506 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 507 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 508 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 509 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 510 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 511 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 512 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 513 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 514 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 515 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 516 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 517 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 518 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 519 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 520 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 521 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 522 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 523 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 524 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 525 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 526 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 527 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 528 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 529 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 530 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 531 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 532 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 533 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 534 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 535 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 536 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 537 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 538 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 539 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 540 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 541 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 542 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 543 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 544 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 545 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 546 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 547 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_00/denovo125_s20.cif b/soup/full20/parents/low/shard_00/denovo125_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c4cc7bd6b31459f12c29627100e40dc1a9d57b88 --- /dev/null +++ b/soup/full20/parents/low/shard_00/denovo125_s20.cif @@ -0,0 +1,589 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 17 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 18 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 19 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 20 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 21 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 26 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 27 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 28 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 33 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 34 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 35 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 36 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 41 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 42 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 43 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 44 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 45 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 46 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 47 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 48 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 49 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 50 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 51 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 52 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 61 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 62 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 63 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 64 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 65 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 66 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 67 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 68 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 69 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 70 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 71 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 72 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 73 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 74 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 79 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 84 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 85 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 86 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 87 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 88 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 89 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 90 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 95 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 96 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 97 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 98 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 99 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 100 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 101 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 102 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 103 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 104 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 105 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 106 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 111 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 112 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 113 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 122 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 123 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 124 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 125 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 130 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 131 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 136 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 137 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 142 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 147 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 148 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 149 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 154 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 155 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 160 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 161 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 162 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 163 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 164 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 169 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 170 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 171 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 176 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 177 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 178 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 179 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 180 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 185 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 190 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 191 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 192 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 193 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 198 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 199 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 200 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 205 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 206 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 211 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 212 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 217 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 218 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 219 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 224 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 225 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 226 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 227 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 228 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 229 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 230 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 239 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 240 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 241 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 242 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 243 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 248 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 249 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 254 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 255 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 256 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 257 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 258 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 259 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 260 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 265 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 266 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 267 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 268 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 269 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 270 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 271 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 272 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 273 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 274 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 275 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 276 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 277 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 278 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 279 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 280 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 281 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 282 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 283 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 284 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 285 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 286 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 287 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 288 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 289 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 290 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 291 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 292 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 293 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 294 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 295 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 296 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 297 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 302 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 303 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 304 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 305 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 306 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 307 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 308 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 309 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 310 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 311 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 312 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 313 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 314 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 315 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 316 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 317 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 318 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 319 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 320 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 321 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 322 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 323 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 324 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 325 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 326 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 327 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 328 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 329 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 330 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 331 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 332 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 333 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 334 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 335 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 336 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 337 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 338 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 339 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 340 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 341 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 342 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 343 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 344 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 345 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 346 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 347 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 348 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 349 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 350 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 351 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 352 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 353 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 354 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 355 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 356 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 357 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 362 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 363 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 364 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 369 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 370 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 375 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 376 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 377 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 378 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 379 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 380 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 381 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 382 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 383 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 384 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 385 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 386 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 387 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 388 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 389 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 390 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 391 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 392 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 393 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 398 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 399 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 400 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 401 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 402 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 403 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 404 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 405 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 406 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 407 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 412 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 413 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 414 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 415 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 416 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 417 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 418 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 419 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 420 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 421 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 422 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 423 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 424 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 425 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 426 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 427 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 428 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 429 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 430 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 431 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 432 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 433 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 434 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 435 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 440 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 441 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 442 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 443 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 444 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 445 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 446 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 447 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 452 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 453 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 454 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 455 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 460 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 461 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 462 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 463 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 464 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 465 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 466 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 467 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 468 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 469 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 470 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 471 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 472 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 473 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 474 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 475 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 476 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 477 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 478 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 479 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 480 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 481 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 482 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 483 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 484 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 485 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 486 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 487 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 488 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 489 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 490 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 491 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 492 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 493 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 494 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 499 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 500 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 501 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 502 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 507 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 508 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 509 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 510 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 511 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 512 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 513 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 514 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 515 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 516 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 517 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 518 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 519 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 520 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 525 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 526 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 527 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 528 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 529 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 530 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 531 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 532 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 537 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 538 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 539 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 540 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 541 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 542 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 543 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 544 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 545 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 550 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 551 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 552 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 553 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 554 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 555 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 556 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 557 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 558 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 559 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 560 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 561 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 562 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 563 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 564 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 565 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 566 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 567 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 568 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 569 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 570 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 571 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 572 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 573 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/low/shard_00/denovo140_s20.cif b/soup/full20/parents/low/shard_00/denovo140_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6550eb568fd20445338ca58b42279ec5360878ff --- /dev/null +++ b/soup/full20/parents/low/shard_00/denovo140_s20.cif @@ -0,0 +1,590 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 10 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 11 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 12 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 17 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 18 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 19 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 24 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 25 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 26 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 27 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 28 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 29 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 30 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 35 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 36 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 37 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 38 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 39 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 40 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 41 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 46 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 59 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 60 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 65 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 66 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 67 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 68 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 73 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 74 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 75 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 80 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 81 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 82 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 83 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 88 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 89 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 90 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 95 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 96 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 97 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 98 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 99 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 100 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 101 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 106 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 107 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 112 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 113 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 118 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 119 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 120 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 121 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 126 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 127 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 128 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 133 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 134 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 135 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 140 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 141 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 142 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 143 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 144 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 145 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 150 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 151 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 152 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 153 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 154 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 155 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 156 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 161 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 162 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 163 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 164 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 165 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 170 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 175 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 176 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 177 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 178 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 179 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 180 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 181 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 182 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 187 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 188 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 189 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 190 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 191 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 192 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 193 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 194 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 195 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 196 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 197 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 198 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 199 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 200 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 201 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 202 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 203 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 204 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 205 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 206 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 207 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 212 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 213 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 214 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 215 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 216 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 217 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 218 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 219 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 220 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 221 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 222 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 223 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 224 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 225 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 226 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 231 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 232 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 233 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 234 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 235 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 236 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 237 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 238 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 239 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 240 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 241 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 242 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 243 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 244 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 245 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 246 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 247 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 248 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 249 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 250 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 251 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 252 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 253 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 254 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 255 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 256 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 257 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 258 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 259 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 260 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 261 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 262 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 263 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 264 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 265 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 266 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 267 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 268 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 269 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 270 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 271 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 272 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 273 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 274 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 275 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 276 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 277 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 278 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 279 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 284 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 285 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 286 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 287 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 288 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 289 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 290 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 291 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 292 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 293 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 294 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 295 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 296 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 297 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 298 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 299 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 300 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 301 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 302 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 303 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 304 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 305 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 306 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 307 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 308 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 309 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 310 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 311 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 312 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 313 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 314 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 315 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 316 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 317 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 318 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 319 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 320 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 321 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 322 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 323 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 324 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 325 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 326 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 327 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 328 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 329 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 330 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 331 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 332 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 333 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 334 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 335 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 336 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 337 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 338 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 339 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 340 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 341 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 342 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 343 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 344 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 345 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 346 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 347 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 348 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 349 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 350 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 351 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 352 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 353 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 354 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 355 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 356 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 357 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 358 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 359 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 360 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 361 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 362 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 363 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 364 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 365 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 366 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 367 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 368 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 373 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 374 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 375 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 376 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 377 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 378 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 379 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 380 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 381 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 382 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 383 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 384 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 385 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 386 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 387 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 388 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 389 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 390 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 391 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 392 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 393 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 394 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 395 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 396 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 397 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 398 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 399 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 400 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 401 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 402 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 403 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 404 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 405 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 406 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 407 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 408 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 409 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 410 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 411 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 412 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 417 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 418 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 419 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 420 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 421 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 422 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 423 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 424 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 425 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 426 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 427 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 428 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 429 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 430 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 431 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 432 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 437 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 438 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 439 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 440 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 441 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 442 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 443 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 444 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 445 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 446 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 451 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 452 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 453 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 458 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 459 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 460 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 465 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 466 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 467 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 468 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 469 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 470 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 471 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 472 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 473 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 474 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 475 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 476 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 477 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 478 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 479 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 480 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 481 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 482 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 483 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 484 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 485 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 486 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 487 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 488 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 489 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 490 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 491 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 492 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 493 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 494 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 495 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 496 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 497 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 498 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 499 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 500 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 501 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 502 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 503 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 504 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 505 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 506 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 507 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 508 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 509 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 510 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 511 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 512 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 517 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 518 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 519 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 520 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 521 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 522 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 523 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 524 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 525 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 526 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 527 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 528 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 533 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 534 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 535 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 536 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 537 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 538 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 539 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 540 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 541 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 542 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 543 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 544 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 545 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 550 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 551 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 552 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 553 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 554 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 555 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 556 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 557 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 558 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 559 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 560 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 561 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 562 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 563 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 564 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 565 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 566 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 567 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 568 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 569 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 570 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 571 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 572 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 573 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 574 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/low/shard_00/denovo142_s20.cif b/soup/full20/parents/low/shard_00/denovo142_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..02ea0d02852f309dcb488bfccd75b2f686035c5d --- /dev/null +++ b/soup/full20/parents/low/shard_00/denovo142_s20.cif @@ -0,0 +1,621 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 21 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 22 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 23 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 24 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 29 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 30 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 31 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 32 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 33 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 38 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 43 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 44 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 45 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 46 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 47 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 52 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 53 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 54 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 55 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 56 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 65 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 66 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 67 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 72 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 73 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 74 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 79 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 80 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 81 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 82 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 83 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 88 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 89 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 90 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 91 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 96 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 97 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 98 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 99 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 100 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 101 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 102 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 107 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 108 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 109 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 110 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 115 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 116 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 117 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 118 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 123 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 124 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 125 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 126 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 127 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 132 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 133 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 134 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 135 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 136 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 137 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 138 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 139 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 140 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 141 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 142 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 147 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 148 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 149 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 150 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 151 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 156 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 157 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 158 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 159 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 160 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 161 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 162 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 163 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 164 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 165 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 170 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 171 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 172 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 173 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 174 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 175 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 176 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 181 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 182 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 183 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 184 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 185 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 186 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 187 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 188 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 189 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 190 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 191 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 192 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 193 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 194 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 195 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 196 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 197 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 198 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 199 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 200 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 201 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 202 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 203 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 204 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 205 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 206 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 207 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 212 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 213 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 214 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 215 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 216 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 217 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 218 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 219 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 220 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 221 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 222 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 223 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 224 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 225 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 226 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 227 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 228 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 229 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 230 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 231 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 232 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 233 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 234 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 235 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 236 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 237 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 238 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 239 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 240 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 241 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 242 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 243 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 244 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 245 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 246 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 247 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 248 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 249 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 250 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 251 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 252 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 253 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 254 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 255 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 256 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 257 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 258 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 259 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 260 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 265 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 266 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 267 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 268 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 269 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 270 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 271 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 272 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 273 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 274 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 275 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 276 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 277 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 278 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 279 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 292 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 293 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 294 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 299 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 300 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 301 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 302 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 303 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 304 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 305 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 306 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 307 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 308 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 309 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 310 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 311 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 312 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 313 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 314 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 315 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 316 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 317 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 318 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 319 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 320 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 321 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 322 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 323 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 324 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 325 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 326 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 327 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 328 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 329 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 330 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 335 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 336 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 337 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 338 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 339 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 340 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 341 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 342 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 343 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 344 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 345 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 346 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 347 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 348 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 349 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 350 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 351 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 352 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 353 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 354 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 355 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 360 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 361 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 362 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 367 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 368 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 369 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 370 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 371 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 372 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 373 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 374 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 375 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 376 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 377 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 378 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 379 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 380 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 381 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 382 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 383 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 384 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 385 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 386 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 387 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 388 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 389 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 390 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 391 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 392 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 393 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 394 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 395 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 396 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 397 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 398 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 399 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 400 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 401 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 402 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 403 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 404 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 405 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 406 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 407 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 408 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 409 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 410 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 411 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 412 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 413 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 414 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 415 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 416 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 417 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 418 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 419 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 420 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 425 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 426 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 427 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 428 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 429 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 430 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 431 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 432 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 433 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 434 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 435 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 436 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 437 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 438 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 439 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 440 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 441 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 442 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 443 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 444 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 445 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 446 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 447 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 448 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 449 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 450 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 451 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 452 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 453 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 454 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 455 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 456 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 457 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 458 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 459 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 460 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 461 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 462 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 463 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 464 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 465 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 466 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 467 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 468 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 469 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 470 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 471 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 472 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 473 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 474 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 475 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 476 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 477 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 478 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 479 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 480 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 481 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 482 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 483 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 484 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 485 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 486 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 487 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 488 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 489 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 490 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 491 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 492 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 493 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 494 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 495 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 496 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 497 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 498 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 499 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 500 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 501 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 502 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 503 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 504 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 505 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 506 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 507 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 508 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 509 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 510 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 511 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 512 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 513 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 514 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 515 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 516 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 517 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 518 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 519 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 520 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 521 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 522 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 523 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 524 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 525 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 526 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 527 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 528 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 529 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 530 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 531 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 532 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 533 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 534 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 535 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 536 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 537 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 538 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 539 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 540 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 541 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 542 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 543 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 544 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 545 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 546 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 547 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 548 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 549 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 550 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 551 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 552 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 553 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 554 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 555 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 556 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 557 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 558 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 559 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 560 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 561 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 562 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 563 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 564 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 565 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 566 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 567 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 568 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 569 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 570 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 571 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 572 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 573 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 574 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 575 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 576 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 577 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 578 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 579 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 580 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 581 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 582 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 583 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 584 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 585 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 586 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 587 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 588 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 589 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 590 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 591 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 592 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 593 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 594 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 595 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 596 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 597 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 598 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 599 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 600 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 601 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 602 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 603 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 604 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 605 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_00/denovo154_s20.cif b/soup/full20/parents/low/shard_00/denovo154_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2348f3020d07925c8da77d9653b4a9b60e3b1e29 --- /dev/null +++ b/soup/full20/parents/low/shard_00/denovo154_s20.cif @@ -0,0 +1,615 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 19 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 20 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 21 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 22 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 32 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 33 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 38 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 39 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 40 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 41 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 46 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 47 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 48 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 49 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 50 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 51 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 52 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 53 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 54 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 55 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 56 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 61 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 62 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 63 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 72 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 73 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 74 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 79 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 80 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 81 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 82 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 87 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 88 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 89 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 90 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 91 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 96 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 97 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 98 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 99 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 100 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 105 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 110 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 111 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 116 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 117 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 118 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 119 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 120 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 125 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 126 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 127 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 128 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 133 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 134 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 135 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 136 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 137 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 142 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 143 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 144 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 145 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 146 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 147 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 148 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 149 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 150 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 151 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 156 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 157 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 158 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 163 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 164 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 165 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 170 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 171 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 172 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 177 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 178 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 179 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 184 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 185 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 186 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 191 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 192 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 197 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 198 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 199 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 200 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 201 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 202 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 203 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 204 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 205 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 206 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 207 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 216 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 217 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 218 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 223 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 224 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 225 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 226 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 227 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 228 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 229 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 230 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 231 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 232 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 233 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 234 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 235 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 236 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 237 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 238 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 239 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 240 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 245 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 246 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 247 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 248 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 249 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 250 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 251 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 256 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 257 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 258 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 259 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 260 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 265 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 266 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 267 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 268 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 269 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 274 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 275 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 276 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 277 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 278 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 279 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 280 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 281 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 282 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 283 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 284 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 285 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 286 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 287 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 288 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 289 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 290 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 291 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 292 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 293 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 294 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 295 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 296 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 297 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 298 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 299 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 300 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 305 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 306 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 307 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 308 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 309 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 310 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 311 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 316 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 317 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 318 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 323 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 324 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 325 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 330 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 331 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 332 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 333 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 334 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 335 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 336 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 337 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 338 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 339 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 340 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 341 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 342 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 343 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 344 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 345 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 346 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 347 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 348 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 349 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 354 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 355 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 356 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 357 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 358 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 359 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 360 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 361 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 362 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 363 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 364 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 365 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 366 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 367 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 368 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 369 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 370 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 371 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 372 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 373 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 374 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 375 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 376 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 377 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 378 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 379 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 380 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 381 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 382 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 383 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 384 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 385 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 386 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 387 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 392 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 393 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 394 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 399 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 400 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 401 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 402 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 403 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 404 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 405 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 406 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 407 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 408 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 409 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 410 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 411 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 412 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 413 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 414 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 415 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 416 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 417 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 418 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 419 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 420 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 421 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 422 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 423 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 424 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 425 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 426 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 427 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 428 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 429 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 430 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 431 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 432 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 433 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 434 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 435 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 436 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 437 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 438 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 439 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 440 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 441 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 442 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 443 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 444 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 445 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 446 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 447 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 452 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 453 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 454 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 455 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 456 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 457 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 458 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 459 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 460 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 461 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 462 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 463 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 464 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 465 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 466 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 467 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 468 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 469 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 470 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 471 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 472 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 473 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 474 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 475 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 476 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 477 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 478 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 479 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 480 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 481 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 482 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 483 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 484 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 485 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 486 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 487 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 488 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 489 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 490 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 491 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 492 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 493 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 494 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 495 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 496 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 497 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 498 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 499 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 500 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 501 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 502 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 503 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 504 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 505 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 506 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 507 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 508 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 509 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 510 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 511 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 512 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 513 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 514 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 515 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 516 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 517 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 518 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 519 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 520 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 521 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 522 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 523 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 524 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 525 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 526 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 527 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 528 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 529 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 530 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 531 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 532 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 533 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 534 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 535 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 536 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 537 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 538 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 539 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 540 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 541 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 542 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 543 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 544 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 545 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 546 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 547 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 548 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 549 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 550 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 551 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 552 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 553 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 554 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 555 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 556 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 557 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 558 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 559 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 560 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 561 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 562 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 563 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 564 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 565 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 566 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 567 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 568 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 569 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 570 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 571 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 572 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 573 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 574 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 575 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 576 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 577 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 578 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 579 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 580 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 581 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 582 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 583 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 584 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 585 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 586 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 587 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 588 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 593 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 594 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 595 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 596 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 597 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 598 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 599 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_00/denovo184_s20.cif b/soup/full20/parents/low/shard_00/denovo184_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2b4a18d91e432d3892f353894525b54ee5e9abd9 --- /dev/null +++ b/soup/full20/parents/low/shard_00/denovo184_s20.cif @@ -0,0 +1,600 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 13 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 14 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 15 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 20 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 21 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 22 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 23 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 24 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 29 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 30 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 31 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 36 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 37 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 38 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 43 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 44 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 49 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 50 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 51 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 56 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 57 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 58 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 63 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 64 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 69 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 70 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 71 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 72 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 73 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 78 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 83 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 84 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 89 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 90 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 91 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 92 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 93 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 94 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 95 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 96 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 97 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 98 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 99 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 104 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 105 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 106 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 107 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 108 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 113 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 114 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 115 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 116 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 117 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 118 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 119 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 120 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 121 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 122 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 127 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 128 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 129 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 130 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 131 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 132 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 133 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 138 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 139 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 140 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 145 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 146 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 147 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 148 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 153 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 154 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 155 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 156 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 157 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 162 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 163 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 164 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 165 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 170 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 171 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 172 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 177 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 178 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 179 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 184 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 189 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 190 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 191 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 192 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 193 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 198 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 199 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 200 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 205 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 210 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 211 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 212 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 217 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 218 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 219 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 220 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 221 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 222 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 223 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 228 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 237 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 242 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 243 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 244 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 245 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 246 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 251 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 252 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 253 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 254 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 259 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 260 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 261 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 262 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 263 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 268 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 269 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 270 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 271 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 272 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 277 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 278 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 279 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 280 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 281 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 286 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 287 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 288 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 289 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 290 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 291 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 292 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 293 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 294 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 295 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 296 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 297 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 298 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 299 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 300 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 301 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 302 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 303 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 304 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 305 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 306 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 307 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 308 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 309 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 310 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 311 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 312 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 317 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 318 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 319 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 324 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 325 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 326 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 327 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 328 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 333 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 334 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 335 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 336 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 337 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 338 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 339 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 340 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 341 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 342 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 343 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 344 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 345 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 346 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 347 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 348 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 353 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 354 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 355 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 356 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 357 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 358 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 359 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 360 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 361 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 362 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 363 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 364 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 365 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 366 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 367 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 368 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 369 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 370 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 375 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 376 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 381 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 382 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 383 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 384 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 389 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 390 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 391 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 392 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 393 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 394 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 395 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 396 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 397 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 398 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 403 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 404 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 405 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 406 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 407 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 408 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 409 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 410 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 411 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 412 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 417 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 422 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 423 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 424 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 425 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 426 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 427 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 428 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 429 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 430 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 431 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 432 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 433 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 434 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 435 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 440 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 441 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 442 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 443 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 444 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 445 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 446 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 447 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 448 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 449 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 450 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 451 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 456 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 457 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 458 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 459 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 460 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 465 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 466 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 467 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 468 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 469 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 470 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 471 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 472 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 473 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 478 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 479 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 480 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 481 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 482 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 483 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 484 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 485 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 486 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 487 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 488 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 489 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 490 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 491 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 492 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 497 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 498 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 499 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 500 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 501 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 502 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 503 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 504 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 505 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 506 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 507 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 508 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 509 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 510 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 511 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 512 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 513 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 514 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 515 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 516 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 517 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 518 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 519 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 520 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 521 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 522 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 523 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 524 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 529 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 530 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 531 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 532 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 533 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 534 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 535 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 536 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 537 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 538 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 539 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 540 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 541 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 542 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 543 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 548 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 549 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 550 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 555 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 556 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 557 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 558 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 559 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 560 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 561 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 562 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 563 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 564 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 565 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 566 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 567 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 568 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 569 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 570 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 575 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 576 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 577 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 578 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 579 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 580 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 581 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 582 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 583 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 584 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/low/shard_00/denovo194_s20.cif b/soup/full20/parents/low/shard_00/denovo194_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..bfa65a182d1f96456f5e6d66027595f5b7a515af --- /dev/null +++ b/soup/full20/parents/low/shard_00/denovo194_s20.cif @@ -0,0 +1,608 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 17 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 18 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 19 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 20 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 21 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 26 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 27 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 28 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 29 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 30 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 31 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 32 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 33 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 34 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 35 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 36 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 37 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 42 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 43 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 44 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 45 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 46 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 47 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 48 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 49 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 50 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 51 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 56 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 57 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 58 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 63 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 64 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 65 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 66 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 67 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 68 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 69 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 70 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 71 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 72 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 73 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 74 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 79 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 80 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 89 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 90 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 91 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 96 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 97 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 98 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 103 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 104 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 105 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 106 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 111 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 112 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 113 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 114 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 119 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 120 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 125 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 126 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 127 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 132 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 133 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 134 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 135 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 136 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 141 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 142 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 143 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 148 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 149 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 150 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 151 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 152 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 157 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 158 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 159 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 160 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 161 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 162 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 163 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 164 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 165 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 166 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 167 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 172 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 173 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 174 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 179 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 180 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 181 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 182 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 183 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 192 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 193 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 194 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 195 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 196 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 197 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 198 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 199 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 200 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 201 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 202 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 203 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 204 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 205 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 206 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 207 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 208 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 209 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 210 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 211 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 212 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 213 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 214 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 215 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 216 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 217 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 218 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 219 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 220 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 221 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 222 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 223 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 224 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 225 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 226 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 227 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 232 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 233 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 234 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 239 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 240 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 245 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 246 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 247 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 248 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 249 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 254 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 255 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 256 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 257 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 258 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 259 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 260 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 261 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 262 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 263 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 264 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 265 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 266 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 267 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 268 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 269 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 270 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 271 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 272 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 273 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 274 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 279 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 280 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 281 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 286 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 287 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 288 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 289 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 290 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 291 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 292 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 293 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 294 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 295 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 296 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 297 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 298 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 299 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 300 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 301 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 302 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 303 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 304 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 305 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 306 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 307 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 308 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 309 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 310 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 311 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 312 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 317 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 318 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 319 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 320 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 321 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 326 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 327 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 328 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 329 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 330 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 331 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 332 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 333 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 334 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 335 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 336 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 337 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 338 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 339 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 340 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 341 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 342 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 343 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 344 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 345 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 346 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 347 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 348 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 349 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 350 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 355 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 356 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 357 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 362 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 363 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 364 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 365 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 366 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 367 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 368 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 369 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 370 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 371 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 372 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 373 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 374 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 379 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 380 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 381 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 382 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 383 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 384 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 385 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 386 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 387 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 388 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 389 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 390 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 391 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 392 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 393 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 394 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 395 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 396 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 397 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 398 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 399 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 404 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 409 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 410 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 411 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 412 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 413 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 414 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 415 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 416 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 417 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 418 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 419 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 424 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 429 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 430 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 431 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 432 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 433 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 434 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 435 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 436 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 437 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 438 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 439 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 440 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 441 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 442 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 447 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 448 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 449 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 450 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 455 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 456 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 457 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 458 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 459 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 460 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 461 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 462 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 463 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 464 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 465 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 466 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 471 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 472 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 473 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 478 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 479 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 480 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 481 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 482 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 483 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 484 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 489 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 490 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 491 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 496 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 497 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 498 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 503 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 504 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 505 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 506 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 507 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 508 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 509 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 510 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 511 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 512 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 513 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 514 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 515 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 516 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 517 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 518 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 519 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 520 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 521 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 522 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 523 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 524 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 525 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 530 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 531 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 532 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 533 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 534 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 539 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 540 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 541 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 542 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 543 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 544 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 545 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 546 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 547 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 548 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 549 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 550 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 551 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 552 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 553 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 554 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 555 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 556 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 557 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 558 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 559 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 560 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 561 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 562 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 563 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 564 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 565 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 566 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 567 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 568 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 569 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 570 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 571 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 572 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 573 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 574 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 575 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 576 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 577 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 578 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 579 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 580 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 581 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 582 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 583 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 584 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 585 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 589 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 590 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 591 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 592 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_00/denovo60_s20.cif b/soup/full20/parents/low/shard_00/denovo60_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..67b802e055b2531b6c2bc67a1ff7bfcdd7aebbc1 --- /dev/null +++ b/soup/full20/parents/low/shard_00/denovo60_s20.cif @@ -0,0 +1,566 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 10 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 11 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 12 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 13 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 14 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 23 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 24 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 25 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 30 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 31 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 32 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 33 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 34 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 39 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 40 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 41 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 46 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 47 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 52 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 53 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 54 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 55 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 60 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 61 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 62 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 67 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 72 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 73 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 74 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 75 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 80 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 81 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 82 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 83 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 84 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 89 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 90 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 95 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 96 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 97 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 98 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 103 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 104 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 105 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 106 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 107 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 112 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 117 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 118 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 119 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 124 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 125 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 130 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 131 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 132 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 133 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 134 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 135 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 136 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 137 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 138 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 139 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 144 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 145 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 146 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 147 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 148 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 149 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 150 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 151 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 152 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 153 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 154 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 155 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 156 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 157 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 158 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 159 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 160 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 161 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 162 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 163 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 168 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 169 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 170 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 171 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 172 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 173 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 174 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 175 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 176 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 177 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 182 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 183 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 184 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 185 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 186 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 187 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 188 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 189 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 190 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 195 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 196 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 197 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 198 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 199 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 200 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 201 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 202 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 203 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 204 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 205 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 206 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 207 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 208 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 209 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 210 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 211 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 212 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 213 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 214 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 215 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 216 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 217 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 218 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 219 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 220 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 221 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 222 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 223 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 224 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 225 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 226 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 227 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 228 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 229 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 230 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 231 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 232 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 233 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 234 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 235 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 236 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 237 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 238 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 239 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 240 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 241 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 246 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 247 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 248 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 249 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 250 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 251 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 252 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 253 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 254 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 255 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 256 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 257 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 258 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 259 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 260 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 261 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 262 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 263 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 264 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 265 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 266 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 267 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 268 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 269 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 270 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 271 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 272 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 273 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 274 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 275 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 276 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 277 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 278 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 279 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 284 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 285 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 290 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 291 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 292 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 293 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 294 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 295 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 296 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 297 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 298 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 299 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 300 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 301 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 302 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 303 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 304 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 305 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 306 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 307 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 308 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 309 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 310 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 311 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 312 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 313 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 314 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 315 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 316 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 317 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 318 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 319 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 320 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 321 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 322 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 323 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 324 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 325 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 326 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 327 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 328 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 329 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 330 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 331 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 332 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 333 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 334 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 335 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 336 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 337 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 338 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 339 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 340 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 341 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 342 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 343 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 344 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 345 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 346 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 347 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 348 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 349 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 350 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 351 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 352 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 353 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 354 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 355 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 356 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 357 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 358 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 359 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 360 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 361 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 362 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 363 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 364 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 365 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 366 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 367 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 368 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 369 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 370 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 371 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 372 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 373 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 374 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 375 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 376 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 377 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 378 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 379 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 380 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 381 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 382 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 383 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 384 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 385 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 386 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 387 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 388 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 389 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 390 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 391 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 392 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 393 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 394 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 395 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 396 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 397 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 398 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 399 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 400 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 401 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 402 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 403 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 404 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 405 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 406 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 407 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 408 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 409 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 410 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 415 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 416 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 417 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 418 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 419 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 424 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 425 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 426 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 431 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 432 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 437 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 438 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 439 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 444 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 445 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 446 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 447 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 448 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 449 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 450 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 451 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 452 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 453 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 454 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 455 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 456 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 457 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 458 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 459 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 460 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 461 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 462 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 463 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 464 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 465 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 466 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 467 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 468 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 469 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 470 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 471 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 472 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 473 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 474 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 475 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 476 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 477 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 478 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 479 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 480 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 481 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 482 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 483 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 484 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 485 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 486 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 487 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 488 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 489 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 490 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 491 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 492 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 493 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 494 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 495 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 496 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 497 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 498 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 499 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 500 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 501 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 502 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 503 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 504 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 505 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 506 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 507 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 508 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 509 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 510 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 511 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 512 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 513 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 514 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 515 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 516 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 517 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 518 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 519 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 520 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 521 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 522 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 523 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 524 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 525 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 526 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 527 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 528 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 529 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 530 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 531 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 532 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 533 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 534 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 535 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 536 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 537 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 538 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 539 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 540 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 541 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 542 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 543 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 544 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 545 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 546 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 547 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 548 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 549 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 550 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_00/denovo75_s20.cif b/soup/full20/parents/low/shard_00/denovo75_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ece7be8c71c4453dc003a681a770f7d9c1651793 --- /dev/null +++ b/soup/full20/parents/low/shard_00/denovo75_s20.cif @@ -0,0 +1,608 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 20 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 25 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 26 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 27 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 32 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 33 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 34 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 39 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 40 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 41 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 42 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 43 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 48 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 49 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 50 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 51 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 52 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 57 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 62 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 63 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 64 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 65 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 66 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 71 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 72 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 73 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 74 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 75 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 80 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 81 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 82 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 83 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 88 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 93 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 94 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 95 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 100 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 101 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 102 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 103 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 104 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 105 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 106 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 111 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 116 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 117 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 118 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 123 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 124 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 125 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 126 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 127 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 132 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 133 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 134 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 135 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 136 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 137 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 138 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 143 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 144 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 145 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 146 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 147 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 148 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 149 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 150 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 151 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 152 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 153 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 158 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 159 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 160 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 161 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 162 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 163 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 164 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 165 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 166 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 167 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 168 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 169 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 170 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 171 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 172 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 173 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 174 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 175 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 180 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 181 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 186 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 187 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 188 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 189 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 190 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 195 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 196 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 197 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 202 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 203 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 204 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 205 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 206 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 207 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 208 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 209 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 210 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 211 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 212 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 213 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 214 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 215 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 216 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 217 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 218 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 219 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 220 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 221 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 222 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 227 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 232 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 233 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 234 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 239 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 240 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 241 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 242 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 243 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 244 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 245 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 246 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 247 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 248 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 249 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 250 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 251 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 252 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 253 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 254 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 255 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 256 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 257 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 258 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 259 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 260 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 261 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 262 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 263 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 264 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 265 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 266 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 267 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 268 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 269 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 274 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 275 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 276 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 277 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 282 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 283 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 288 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 289 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 290 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 291 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 292 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 293 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 294 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 295 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 296 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 297 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 302 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 307 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 308 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 313 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 314 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 315 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 316 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 317 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 318 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 319 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 320 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 321 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 322 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 323 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 324 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 325 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 330 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 331 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 332 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 333 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 334 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 335 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 336 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 337 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 338 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 339 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 340 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 341 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 342 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 343 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 344 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 345 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 346 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 347 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 348 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 349 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 350 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 351 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 352 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 353 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 354 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 355 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 356 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 357 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 358 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 359 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 360 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 361 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 362 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 363 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 364 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 365 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 366 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 367 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 368 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 369 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 370 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 371 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 372 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 373 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 374 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 375 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 376 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 377 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 378 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 379 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 380 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 381 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 382 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 383 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 384 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 385 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 386 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 387 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 388 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 389 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 390 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 391 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 392 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 393 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 394 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 395 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 396 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 397 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 398 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 399 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 400 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 401 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 402 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 403 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 404 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 405 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 406 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 407 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 408 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 409 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 410 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 411 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 412 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 413 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 414 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 415 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 420 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 421 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 422 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 423 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 424 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 425 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 426 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 427 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 428 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 429 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 430 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 431 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 432 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 433 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 434 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 435 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 436 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 437 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 438 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 443 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 444 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 445 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 446 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 447 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 448 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 449 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 450 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 451 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 452 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 453 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 454 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 455 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 456 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 457 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 458 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 459 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 460 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 461 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 462 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 463 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 464 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 473 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 474 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 475 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 476 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 477 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 478 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 479 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 480 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 481 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 482 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 483 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 484 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 489 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 490 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 491 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 492 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 493 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 498 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 499 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 500 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 505 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 506 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 507 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 512 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 513 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 514 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 515 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 516 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 517 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 518 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 519 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 520 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 521 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 522 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 527 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 528 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 529 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 530 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 535 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 536 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 537 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 538 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 539 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 544 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 545 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 546 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 547 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 548 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 549 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 550 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 551 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 552 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 553 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 554 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 555 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 556 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 557 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 558 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 559 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 560 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 561 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 562 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 563 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 564 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 565 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 566 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 567 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 568 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 569 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 570 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 571 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 572 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 577 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 578 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 579 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 580 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 581 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 582 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 583 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 584 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 585 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 586 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 587 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 588 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 592 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/low/shard_00/denovo92_s20.cif b/soup/full20/parents/low/shard_00/denovo92_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b6d4aaec3de7c6c133b7ef4484c2fc0ee5670117 --- /dev/null +++ b/soup/full20/parents/low/shard_00/denovo92_s20.cif @@ -0,0 +1,567 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 10 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 11 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 12 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 17 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 18 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 19 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 20 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 21 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 26 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 27 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 40 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 41 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 42 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 47 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 48 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 49 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 54 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 55 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 56 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 65 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 66 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 67 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 72 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 73 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 78 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 79 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 80 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 81 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 82 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 83 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 84 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 85 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 86 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 87 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 88 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 89 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 90 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 91 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 92 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 93 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 94 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 95 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 96 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 97 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 98 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 99 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 100 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 101 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 102 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 103 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 104 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 105 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 106 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 107 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 108 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 109 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 110 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 111 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 112 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 113 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 114 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 115 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 116 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 117 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 118 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 119 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 120 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 121 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 122 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 123 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 124 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 125 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 126 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 127 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 128 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 133 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 134 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 135 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 136 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 137 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 138 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 139 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 140 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 141 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 142 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 143 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 144 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 145 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 146 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 147 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 148 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 149 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 150 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 151 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 152 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 153 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 154 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 155 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 156 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 157 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 158 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 159 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 160 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 161 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 162 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 163 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 164 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 165 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 166 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 167 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 168 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 169 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 170 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 171 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 172 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 173 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 174 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 175 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 180 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 181 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 182 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 187 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 188 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 189 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 190 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 191 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 192 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 193 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 194 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 195 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 196 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 197 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 198 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 199 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 200 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 201 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 202 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 203 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 204 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 205 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 206 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 207 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 208 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 209 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 210 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 211 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 212 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 213 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 214 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 215 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 216 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 217 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 218 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 219 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 220 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 221 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 222 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 223 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 224 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 225 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 226 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 227 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 228 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 229 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 230 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 231 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 232 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 233 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 234 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 235 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 236 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 237 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 238 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 239 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 240 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 241 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 242 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 243 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 244 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 245 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 246 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 247 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 248 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 249 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 250 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 251 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 252 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 253 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 254 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 255 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 256 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 257 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 258 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 259 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 260 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 261 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 262 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 263 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 264 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 265 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 266 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 267 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 268 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 269 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 270 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 271 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 272 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 273 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 274 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 275 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 276 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 277 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 278 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 279 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 284 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 285 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 286 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 287 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 288 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 289 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 290 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 291 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 292 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 293 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 294 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 295 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 296 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 297 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 298 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 299 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 300 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 301 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 302 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 303 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 304 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 305 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 306 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 307 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 308 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 309 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 310 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 311 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 312 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 313 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 314 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 315 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 316 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 317 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 318 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 319 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 320 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 321 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 322 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 323 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 324 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 325 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 326 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 327 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 328 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 329 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 330 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 331 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 332 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 333 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 334 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 335 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 336 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 337 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 338 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 339 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 340 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 341 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 342 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 343 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 344 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 345 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 346 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 347 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 348 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 349 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 350 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 351 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 352 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 353 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 354 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 355 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 356 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 357 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 358 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 359 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 360 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 361 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 362 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 363 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 364 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 365 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 366 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 367 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 368 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 369 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 370 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 371 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 372 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 373 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 374 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 375 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 376 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 377 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 378 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 379 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 380 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 381 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 382 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 383 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 384 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 385 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 386 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 387 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 388 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 389 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 390 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 391 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 392 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 393 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 394 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 395 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 396 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 397 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 398 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 399 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 400 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 401 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 402 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 403 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 404 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 405 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 406 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 407 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 408 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 409 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 410 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 411 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 412 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 413 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 414 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 415 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 416 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 417 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 418 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 419 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 420 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 421 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 422 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 423 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 424 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 425 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 426 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 427 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 428 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 429 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 430 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 431 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 432 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 433 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 434 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 435 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 436 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 437 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 438 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 439 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 440 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 441 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 442 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 443 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 444 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 445 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 446 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 447 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 448 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 449 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 450 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 451 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 452 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 453 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 454 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 455 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 456 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 457 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 458 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 459 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 460 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 461 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 462 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 463 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 464 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 465 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 466 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 467 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 468 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 469 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 470 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 471 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 472 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 473 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 474 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 475 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 476 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 477 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 478 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 479 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 480 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 481 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 482 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 483 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 484 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 485 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 486 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 487 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 488 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 489 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 490 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 491 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 492 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 493 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 494 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 495 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 496 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 497 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 498 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 499 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 500 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 501 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 502 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 503 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 504 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 505 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 506 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 507 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 508 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 509 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 510 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 511 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 512 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 513 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 514 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 515 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 516 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 517 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 518 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 519 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 520 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 521 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 522 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 523 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 524 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 525 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 526 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 527 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 528 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 529 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 530 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 531 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 532 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 533 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 534 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 535 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 536 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 537 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 538 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 539 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 540 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 541 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 542 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 543 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 544 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 545 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 546 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 547 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 548 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 549 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 550 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 551 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/low/shard_01/denovo112_s20.cif b/soup/full20/parents/low/shard_01/denovo112_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b552ac332730036f8008506e413fbca27b4f4b36 --- /dev/null +++ b/soup/full20/parents/low/shard_01/denovo112_s20.cif @@ -0,0 +1,586 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 15 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 16 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 17 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 18 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 23 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 24 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 25 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 30 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 31 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 32 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 33 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 38 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 39 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 40 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 45 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 46 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 47 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 48 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 49 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 54 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 55 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 56 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 61 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 62 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 63 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 68 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 69 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 70 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 75 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 76 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 81 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 82 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 83 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 84 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 85 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 90 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 91 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 92 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 97 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 98 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 99 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 100 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 101 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 102 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 103 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 108 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 109 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 110 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 115 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 116 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 121 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 122 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 123 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 124 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 129 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 130 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 131 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 132 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 137 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 138 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 139 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 144 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 145 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 146 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 147 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 148 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 149 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 150 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 151 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 156 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 161 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 162 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 163 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 168 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 169 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 174 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 175 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 176 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 177 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 178 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 183 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 184 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 185 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 186 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 187 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 188 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 193 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 194 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 195 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 196 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 197 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 198 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 199 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 200 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 201 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 202 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 203 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 204 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 205 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 206 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 207 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 208 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 209 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 210 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 211 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 212 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 213 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 214 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 215 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 216 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 221 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 222 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 223 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 224 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 229 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 230 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 231 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 236 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 237 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 238 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 239 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 240 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 241 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 242 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 247 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 252 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 253 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 254 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 255 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 260 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 261 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 262 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 263 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 264 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 265 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 266 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 267 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 268 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 269 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 270 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 275 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 276 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 277 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 278 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 279 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 284 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 285 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 286 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 287 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 288 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 289 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 290 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 291 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 292 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 293 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 294 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 295 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 296 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 297 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 298 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 299 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 300 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 301 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 302 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 303 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 304 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 305 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 306 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 307 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 308 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 309 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 310 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 311 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 312 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 317 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 318 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 319 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 324 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 325 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 326 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 327 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 328 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 329 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 330 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 331 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 332 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 333 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 334 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 335 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 340 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 341 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 342 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 343 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 344 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 349 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 350 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 351 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 356 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 361 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 362 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 363 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 368 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 373 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 374 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 375 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 380 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 381 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 382 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 383 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 384 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 385 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 386 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 387 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 388 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 389 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 390 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 391 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 392 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 393 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 394 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 395 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 396 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 397 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 398 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 399 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 400 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 401 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 402 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 403 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 404 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 405 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 406 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 411 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 412 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 413 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 414 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 415 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 416 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 417 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 418 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 419 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 420 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 425 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 426 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 427 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 428 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 429 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 430 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 431 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 432 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 433 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 434 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 435 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 436 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 437 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 438 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 439 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 440 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 441 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 442 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 443 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 444 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 445 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 446 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 447 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 448 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 449 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 450 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 451 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 452 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 453 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 454 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 455 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 456 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 457 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 458 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 459 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 460 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 461 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 462 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 463 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 464 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 465 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 466 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 471 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 472 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 473 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 474 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 475 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 476 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 477 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 478 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 479 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 480 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 481 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 482 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 483 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 484 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 485 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 486 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 487 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 492 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 493 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 494 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 495 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 500 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 501 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 502 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 503 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 504 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 505 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 506 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 507 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 508 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 509 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 510 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 511 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 512 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 517 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 518 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 519 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 524 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 525 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 526 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 527 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 528 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 533 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 534 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 535 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 536 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 537 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 538 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 543 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 544 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 545 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 546 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 547 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 548 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 549 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 550 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 551 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 552 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 553 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 554 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 555 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 556 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 557 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 558 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 559 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 560 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 561 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 562 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 563 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 564 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 565 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 566 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 567 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 568 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 569 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 570 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_01/denovo130_s20.cif b/soup/full20/parents/low/shard_01/denovo130_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..9c968b13215bcf072def2d9b361dbf18bfdde8b0 --- /dev/null +++ b/soup/full20/parents/low/shard_01/denovo130_s20.cif @@ -0,0 +1,592 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 23 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 24 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 25 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 26 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 27 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 28 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 29 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 34 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 35 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 36 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 41 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 42 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 43 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 48 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 49 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 50 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 55 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 56 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 73 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 74 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 75 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 80 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 81 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 82 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 87 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 88 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 89 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 94 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 95 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 100 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 101 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 102 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 107 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 108 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 109 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 110 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 111 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 112 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 113 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 118 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 119 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 120 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 121 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 122 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 127 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 128 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 129 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 130 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 131 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 132 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 133 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 134 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 135 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 136 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 137 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 138 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 139 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 140 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 141 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 142 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 143 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 144 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 145 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 146 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 147 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 148 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 149 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 150 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 151 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 152 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 153 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 154 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 155 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 156 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 157 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 158 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 159 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 160 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 161 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 162 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 163 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 164 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 165 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 166 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 167 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 168 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 169 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 170 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 171 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 172 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 173 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 174 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 175 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 176 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 177 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 178 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 179 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 184 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 185 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 186 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 187 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 188 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 189 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 190 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 191 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 192 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 193 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 194 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 195 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 196 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 197 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 198 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 199 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 200 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 201 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 202 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 203 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 204 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 205 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 206 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 207 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 208 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 209 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 210 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 211 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 212 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 213 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 214 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 215 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 216 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 217 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 218 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 219 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 220 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 221 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 222 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 223 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 224 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 225 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 226 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 227 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 228 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 229 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 230 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 231 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 232 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 233 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 234 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 235 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 236 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 237 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 238 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 239 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 240 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 241 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 242 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 243 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 244 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 245 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 246 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 247 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 248 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 249 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 250 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 251 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 252 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 253 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 254 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 255 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 256 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 257 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 258 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 259 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 260 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 261 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 262 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 263 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 264 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 265 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 266 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 267 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 268 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 269 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 270 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 271 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 272 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 273 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 274 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 275 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 276 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 277 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 278 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 279 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 280 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 281 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 282 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 283 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 284 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 285 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 286 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 287 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 288 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 289 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 290 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 291 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 292 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 293 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 294 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 295 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 296 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 297 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 298 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 299 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 300 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 301 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 302 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 303 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 304 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 305 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 306 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 307 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 308 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 309 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 310 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 311 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 312 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 313 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 314 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 315 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 316 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 317 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 318 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 319 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 320 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 321 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 322 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 323 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 324 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 325 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 326 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 327 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 328 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 329 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 330 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 331 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 332 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 333 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 334 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 335 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 336 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 337 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 338 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 339 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 340 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 341 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 342 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 343 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 344 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 345 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 346 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 347 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 348 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 349 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 350 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 351 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 352 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 353 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 354 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 355 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 356 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 357 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 358 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 359 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 360 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 361 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 362 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 363 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 364 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 365 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 366 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 367 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 368 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 369 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 370 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 371 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 372 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 373 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 378 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 379 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 380 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 385 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 386 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 387 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 392 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 393 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 394 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 399 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 400 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 401 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 402 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 403 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 404 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 405 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 406 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 407 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 408 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 409 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 410 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 411 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 412 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 417 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 418 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 419 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 420 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 421 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 422 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 423 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 424 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 425 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 426 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 427 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 428 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 429 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 430 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 431 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 432 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 433 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 434 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 435 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 436 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 437 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 438 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 439 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 440 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 441 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 442 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 443 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 444 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 445 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 446 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 451 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 452 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 457 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 458 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 459 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 464 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 465 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 466 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 467 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 468 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 469 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 470 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 471 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 472 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 473 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 474 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 475 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 476 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 477 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 478 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 479 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 480 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 481 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 482 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 483 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 484 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 485 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 486 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 487 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 488 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 489 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 490 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 491 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 492 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 493 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 494 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 495 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 496 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 497 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 498 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 499 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 500 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 501 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 502 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 503 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 504 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 509 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 510 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 511 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 516 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 517 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 518 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 519 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 524 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 525 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 526 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 527 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 528 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 533 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 534 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 535 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 536 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 537 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 538 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 539 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 540 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 541 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 542 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 543 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 544 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 545 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 550 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 551 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 552 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 553 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 554 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 555 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 556 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 557 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 558 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 559 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 560 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 561 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 562 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 567 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 568 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 569 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 570 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 575 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 576 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/low/shard_01/denovo161_s20.cif b/soup/full20/parents/low/shard_01/denovo161_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c8cf0d3be04a4fa206f49582fac86ab6425e602d --- /dev/null +++ b/soup/full20/parents/low/shard_01/denovo161_s20.cif @@ -0,0 +1,602 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 10 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 11 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 12 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 13 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 14 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 19 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 24 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 25 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 26 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 27 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 40 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 41 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 42 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 43 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 44 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 45 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 46 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 51 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 52 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 53 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 69 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 70 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 71 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 76 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 77 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 78 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 83 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 84 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 85 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 86 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 87 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 92 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 93 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 94 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 95 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 96 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 101 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 102 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 107 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 108 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 109 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 110 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 111 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 116 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 117 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 118 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 119 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 120 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 121 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 122 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 127 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 128 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 133 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 134 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 135 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 140 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 141 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 142 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 143 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 152 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 153 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 154 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 155 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 160 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 161 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 162 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 163 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 168 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 169 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 170 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 171 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 172 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 173 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 174 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 175 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 176 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 177 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 178 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 179 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 184 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 185 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 186 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 187 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 188 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 189 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 190 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 191 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 192 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 193 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 194 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 195 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 196 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 197 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 198 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 199 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 200 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 201 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 202 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 203 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 204 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 205 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 206 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 207 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 208 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 209 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 210 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 211 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 212 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 213 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 214 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 215 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 216 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 217 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 218 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 219 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 220 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 221 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 222 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 227 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 232 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 233 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 234 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 243 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 244 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 245 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 246 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 247 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 252 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 253 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 254 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 255 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 256 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 257 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 258 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 259 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 260 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 261 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 262 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 263 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 264 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 269 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 270 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 271 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 272 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 273 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 274 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 275 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 276 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 277 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 278 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 279 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 280 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 285 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 286 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 287 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 292 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 293 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 294 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 299 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 300 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 301 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 302 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 303 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 304 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 305 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 306 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 307 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 308 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 309 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 310 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 311 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 312 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 317 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 318 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 319 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 320 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 321 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 326 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 327 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 328 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 333 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 334 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 335 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 336 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 337 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 338 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 339 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 340 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 341 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 342 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 343 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 344 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 345 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 346 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 347 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 348 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 349 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 350 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 355 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 356 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 357 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 362 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 363 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 364 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 369 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 374 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 375 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 376 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 377 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 378 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 379 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 380 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 381 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 382 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 383 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 384 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 389 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 390 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 391 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 392 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 393 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 398 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 399 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 400 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 401 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 402 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 403 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 404 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 405 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 406 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 407 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 408 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 409 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 410 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 411 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 412 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 413 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 414 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 415 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 416 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 417 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 418 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 419 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 420 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 421 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 422 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 423 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 424 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 425 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 426 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 427 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 428 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 429 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 430 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 431 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 432 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 433 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 434 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 435 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 440 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 441 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 442 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 443 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 444 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 445 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 446 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 447 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 448 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 449 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 450 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 451 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 452 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 453 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 454 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 455 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 456 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 457 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 458 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 459 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 460 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 461 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 462 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 463 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 464 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 465 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 466 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 471 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 472 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 473 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 478 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 479 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 480 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 481 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 482 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 483 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 484 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 485 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 486 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 487 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 488 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 489 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 490 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 491 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 492 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 493 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 494 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 495 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 496 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 497 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 498 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 499 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 500 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 501 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 502 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 503 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 504 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 505 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 506 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 507 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 508 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 509 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 510 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 511 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 512 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 513 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 514 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 515 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 516 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 517 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 518 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 519 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 520 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 521 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 522 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 523 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 524 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 525 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 526 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 527 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 528 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 529 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 530 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 531 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 532 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 533 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 534 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 539 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 540 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 541 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 542 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 543 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 544 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 545 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 546 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 547 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 548 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 549 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 550 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 551 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 552 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 553 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 554 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 555 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 556 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 557 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 558 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 559 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 560 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 561 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 562 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 563 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 564 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 565 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 566 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 567 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 568 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 569 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 570 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 571 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 572 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 573 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 574 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 575 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 576 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 577 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 578 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 579 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 580 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 581 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 582 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 583 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 584 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 585 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 586 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_01/denovo182_s20.cif b/soup/full20/parents/low/shard_01/denovo182_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e02c50263db4432b9532e142bd2647960c0bd593 --- /dev/null +++ b/soup/full20/parents/low/shard_01/denovo182_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 14 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 15 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 16 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 21 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 22 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 23 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 28 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 29 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 30 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 31 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 32 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 37 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 38 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 39 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 40 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 45 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 46 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 47 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 52 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 53 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 54 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 55 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 56 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 57 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 58 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 63 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 64 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 65 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 66 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 67 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 68 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 69 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 70 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 71 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 72 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 73 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 74 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 75 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 76 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 85 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 86 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 87 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 88 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 89 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 90 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 91 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 92 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 97 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 98 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 99 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 100 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 101 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 106 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 107 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 108 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 109 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 110 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 111 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 112 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 117 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 118 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 119 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 120 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 121 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 122 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 123 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 124 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 125 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 126 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 127 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 128 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 133 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 134 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 135 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 136 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 137 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 138 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 139 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 140 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 141 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 142 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 143 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 144 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 145 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 146 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 147 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 148 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 149 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 150 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 151 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 152 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 157 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 158 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 159 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 160 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 161 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 162 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 163 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 164 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 165 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 166 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 167 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 168 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 169 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 170 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 171 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 172 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 173 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 174 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 175 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 176 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 177 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 178 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 179 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 180 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 181 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 186 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 187 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 188 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 189 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 190 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 191 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 192 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 193 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 194 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 195 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 196 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 197 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 198 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 199 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 200 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 201 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 202 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 203 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 204 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 205 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 206 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 207 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 208 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 209 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 210 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 211 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 212 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 213 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 218 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 219 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 220 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 221 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 226 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 227 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 228 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 229 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 230 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 231 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 232 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 233 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 234 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 235 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 236 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 237 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 238 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 239 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 240 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 241 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 242 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 243 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 244 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 245 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 246 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 247 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 248 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 249 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 250 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 251 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 252 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 253 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 254 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 255 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 256 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 257 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 258 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 259 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 260 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 261 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 262 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 263 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 264 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 265 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 266 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 267 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 268 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 269 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 270 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 271 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 272 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 273 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 274 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 275 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 276 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 277 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 278 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 279 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 280 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 281 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 282 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 283 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 284 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 285 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 286 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 287 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 296 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 297 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 302 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 303 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 304 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 305 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 306 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 307 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 308 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 309 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 310 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 311 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 316 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 317 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 318 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 323 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 324 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 325 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 330 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 331 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 332 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 333 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 334 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 335 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 336 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 337 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 338 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 339 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 340 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 341 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 342 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 343 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 344 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 345 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 346 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 347 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 348 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 349 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 350 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 351 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 352 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 353 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 354 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 359 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 360 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 361 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 362 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 363 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 364 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 365 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 366 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 367 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 368 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 369 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 370 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 371 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 372 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 373 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 374 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 375 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 376 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 377 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 378 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 379 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 380 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 381 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 382 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 383 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 384 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 389 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 390 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 395 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 396 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 397 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 398 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 399 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 404 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 405 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 406 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 411 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 412 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 413 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 414 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 415 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 416 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 417 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 418 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 419 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 424 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 425 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 426 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 427 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 428 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 429 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 430 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 431 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 432 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 433 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 434 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 435 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 436 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 437 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 438 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 439 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 440 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 441 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 442 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 443 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 444 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 445 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 446 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 447 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 448 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 449 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 450 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 451 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 452 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 453 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 454 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 455 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 456 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 461 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 462 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 463 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 464 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 465 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 466 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 467 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 468 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 469 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 470 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 471 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 472 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 473 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 474 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 475 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 476 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 477 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 478 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 479 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 480 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 481 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 482 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 483 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 484 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 485 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 486 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 487 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 488 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 489 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 490 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 491 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 496 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 497 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 498 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 499 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 500 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 501 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 502 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 507 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 508 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 509 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 510 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 511 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 512 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 513 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 514 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 515 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 516 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 517 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 518 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 519 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 520 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 521 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 522 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 523 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 524 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 525 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 530 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 531 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 532 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 533 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 534 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 539 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 540 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 541 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 542 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 543 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 544 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 545 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 546 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 547 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 548 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 549 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 550 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 551 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 552 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 553 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 554 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 555 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 556 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 557 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 558 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 559 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 560 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 561 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 562 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 563 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 564 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 565 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 566 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 567 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 568 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 569 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 570 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 571 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 572 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 577 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 578 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 579 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 580 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 581 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 586 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 587 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 588 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 592 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 593 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 594 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 595 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 596 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_01/denovo1_s20.cif b/soup/full20/parents/low/shard_01/denovo1_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d0c020bdfb81e9d88cf64881bb229312f9297c25 --- /dev/null +++ b/soup/full20/parents/low/shard_01/denovo1_s20.cif @@ -0,0 +1,570 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 13 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 14 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 15 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 16 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 28 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 29 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 34 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 35 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 36 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 37 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 38 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 43 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 44 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 45 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 46 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 51 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 52 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 53 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 58 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 63 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 64 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 65 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 66 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 71 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 72 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 73 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 78 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 79 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 84 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 89 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 90 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 91 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 96 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 97 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 102 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 103 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 104 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 105 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 106 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 111 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 112 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 113 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 118 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 119 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 120 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 121 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 122 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 123 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 124 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 125 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 126 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 127 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 128 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 129 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 130 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 131 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 132 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 133 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 146 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 147 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 148 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 149 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 150 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 151 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 152 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 153 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 154 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 155 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 156 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 161 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 162 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 167 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 168 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 169 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 174 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 175 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 176 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 177 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 182 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 183 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 184 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 185 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 186 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 187 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 188 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 189 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 190 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 191 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 192 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 193 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 194 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 195 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 196 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 197 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 202 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 203 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 204 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 205 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 206 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 211 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 212 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 213 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 214 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 215 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 216 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 217 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 222 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 223 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 224 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 225 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 226 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 227 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 228 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 229 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 230 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 231 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 232 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 233 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 234 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 235 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 236 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 237 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 238 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 239 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 240 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 241 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 242 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 243 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 244 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 245 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 246 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 247 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 248 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 249 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 250 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 251 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 252 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 253 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 254 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 255 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 256 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 257 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 258 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 259 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 260 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 265 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 266 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 267 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 268 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 269 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 270 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 271 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 272 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 273 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 274 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 275 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 276 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 277 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 278 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 283 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 284 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 285 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 286 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 287 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 288 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 289 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 290 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 291 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 292 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 293 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 294 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 295 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 296 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 297 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 298 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 299 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 300 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 301 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 302 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 303 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 304 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 305 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 306 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 307 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 308 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 309 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 310 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 311 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 312 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 313 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 314 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 315 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 316 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 317 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 318 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 319 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 320 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 321 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 322 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 323 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 324 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 325 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 326 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 327 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 328 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 329 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 330 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 331 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 332 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 333 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 334 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 335 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 336 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 337 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 338 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 339 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 340 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 341 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 342 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 343 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 344 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 345 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 346 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 347 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 348 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 349 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 350 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 351 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 352 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 353 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 354 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 355 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 356 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 357 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 358 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 359 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 360 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 361 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 362 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 363 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 368 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 369 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 370 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 371 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 372 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 373 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 374 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 375 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 376 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 377 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 378 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 379 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 380 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 381 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 382 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 383 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 384 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 385 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 386 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 387 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 388 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 389 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 390 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 391 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 392 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 393 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 394 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 395 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 396 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 397 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 398 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 399 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 400 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 401 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 402 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 403 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 404 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 405 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 406 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 407 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 408 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 409 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 410 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 411 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 412 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 413 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 414 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 415 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 416 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 417 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 418 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 419 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 420 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 421 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 422 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 423 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 424 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 425 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 426 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 427 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 428 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 429 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 430 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 431 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 432 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 433 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 434 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 435 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 436 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 437 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 438 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 439 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 440 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 441 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 442 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 443 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 444 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 445 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 446 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 447 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 448 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 449 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 450 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 451 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 452 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 457 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 458 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 459 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 460 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 461 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 462 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 463 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 464 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 465 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 466 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 467 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 468 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 469 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 470 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 471 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 472 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 473 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 474 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 475 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 476 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 477 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 478 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 479 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 480 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 481 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 482 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 483 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 484 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 485 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 486 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 487 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 488 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 489 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 490 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 491 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 492 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 493 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 494 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 495 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 496 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 497 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 498 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 499 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 500 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 501 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 502 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 503 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 504 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 505 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 506 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 507 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 508 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 509 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 510 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 511 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 512 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 513 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 514 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 515 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 520 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 521 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 522 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 523 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 524 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 525 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 526 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 527 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 528 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 529 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 530 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 531 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 532 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 533 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 534 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 535 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 536 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 537 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 538 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 539 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 540 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 541 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 542 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 543 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 544 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 545 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 546 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 547 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 548 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 549 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 550 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 551 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 552 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 553 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 554 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/low/shard_01/denovo26_s20.cif b/soup/full20/parents/low/shard_01/denovo26_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2e0ea6ada7e660de2c3d4fbcff3a8aff38bebc2d --- /dev/null +++ b/soup/full20/parents/low/shard_01/denovo26_s20.cif @@ -0,0 +1,589 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 13 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 14 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 15 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 16 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 43 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 44 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 45 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 46 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 51 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 52 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 53 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 58 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 59 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 60 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 61 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 70 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 71 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 72 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 77 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 78 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 79 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 84 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 85 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 86 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 87 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 92 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 93 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 94 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 99 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 100 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 105 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 106 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 107 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 112 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 113 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 114 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 115 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 116 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 117 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 118 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 119 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 120 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 121 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 126 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 127 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 128 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 133 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 134 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 135 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 140 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 141 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 142 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 147 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 148 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 149 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 150 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 151 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 156 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 157 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 158 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 159 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 160 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 161 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 162 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 167 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 168 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 169 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 174 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 179 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 180 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 181 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 182 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 183 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 184 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 185 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 186 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 187 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 188 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 189 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 190 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 191 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 192 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 193 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 194 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 195 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 196 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 197 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 202 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 203 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 204 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 209 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 210 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 211 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 216 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 217 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 222 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 223 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 224 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 225 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 226 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 227 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 228 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 229 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 230 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 231 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 232 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 233 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 234 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 235 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 236 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 237 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 238 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 239 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 240 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 241 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 246 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 247 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 248 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 249 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 250 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 251 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 252 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 253 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 254 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 255 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 256 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 257 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 258 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 259 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 260 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 261 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 266 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 267 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 268 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 269 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 270 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 271 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 272 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 273 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 274 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 275 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 276 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 277 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 278 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 279 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 280 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 281 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 282 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 283 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 284 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 285 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 286 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 287 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 288 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 289 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 290 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 291 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 292 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 293 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 294 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 295 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 296 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 297 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 298 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 299 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 304 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 305 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 306 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 307 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 308 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 309 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 310 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 311 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 312 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 313 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 314 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 315 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 316 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 317 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 318 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 319 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 320 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 321 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 322 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 323 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 324 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 325 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 326 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 327 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 328 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 329 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 330 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 331 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 332 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 337 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 338 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 339 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 340 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 341 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 342 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 343 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 344 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 345 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 346 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 347 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 348 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 349 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 350 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 351 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 352 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 353 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 354 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 355 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 360 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 361 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 362 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 363 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 368 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 369 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 370 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 375 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 376 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 377 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 378 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 379 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 380 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 381 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 382 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 383 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 384 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 385 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 386 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 387 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 388 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 389 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 390 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 391 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 392 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 393 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 394 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 395 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 396 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 397 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 398 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 399 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 400 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 401 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 402 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 403 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 404 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 405 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 406 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 407 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 408 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 409 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 410 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 411 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 412 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 413 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 414 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 415 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 416 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 417 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 418 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 419 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 420 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 421 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 422 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 423 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 424 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 425 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 426 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 427 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 428 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 429 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 430 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 431 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 432 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 433 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 434 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 435 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 436 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 437 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 438 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 439 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 440 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 441 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 442 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 443 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 444 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 445 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 446 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 447 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 448 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 449 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 450 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 451 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 452 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 453 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 454 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 455 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 456 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 457 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 458 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 459 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 460 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 461 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 462 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 467 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 468 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 469 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 470 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 471 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 472 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 473 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 474 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 475 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 480 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 481 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 482 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 483 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 484 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 485 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 486 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 487 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 488 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 489 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 490 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 491 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 492 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 493 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 494 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 495 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 496 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 497 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 498 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 499 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 504 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 505 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 506 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 507 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 508 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 509 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 510 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 511 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 512 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 513 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 514 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 515 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 516 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 517 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 522 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 523 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 524 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 525 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 526 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 527 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 528 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 529 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 530 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 531 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 532 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 533 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 534 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 535 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 536 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 537 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 538 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 539 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 540 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 541 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 542 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 543 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 544 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 545 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 550 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 551 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 552 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 553 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 554 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 555 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 556 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 557 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 558 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 559 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 560 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 561 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 566 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 567 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 568 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 569 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 570 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 571 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 572 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 573 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/low/shard_01/denovo41_s20.cif b/soup/full20/parents/low/shard_01/denovo41_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b55d4c50e9e17fb91dd78d894a7125ccbb4d158d --- /dev/null +++ b/soup/full20/parents/low/shard_01/denovo41_s20.cif @@ -0,0 +1,568 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 12 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 17 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 18 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 19 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 24 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 25 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 30 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 31 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 32 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 41 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 42 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 43 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 44 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 45 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 46 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 47 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 48 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 49 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 50 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 51 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 56 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 57 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 58 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 59 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 60 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 61 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 62 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 63 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 64 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 65 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 66 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 67 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 68 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 69 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 70 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 71 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 72 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 73 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 74 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 75 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 76 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 77 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 78 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 79 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 80 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 81 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 82 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 83 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 84 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 85 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 86 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 87 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 88 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 89 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 90 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 91 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 92 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 93 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 94 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 95 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 100 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 101 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 102 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 103 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 104 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 109 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 110 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 111 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 112 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 113 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 114 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 115 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 120 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 121 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 122 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 123 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 124 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 125 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 126 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 127 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 128 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 129 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 130 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 131 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 132 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 133 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 134 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 135 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 136 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 137 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 138 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 139 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 140 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 141 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 142 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 143 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 144 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 145 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 146 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 147 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 148 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 149 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 150 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 151 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 152 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 153 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 154 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 155 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 156 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 157 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 158 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 159 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 160 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 161 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 162 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 163 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 164 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 165 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 166 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 167 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 168 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 169 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 170 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 171 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 172 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 173 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 174 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 175 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 176 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 177 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 178 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 179 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 180 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 181 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 182 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 183 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 184 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 185 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 186 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 187 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 188 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 189 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 190 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 191 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 192 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 193 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 194 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 195 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 196 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 197 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 198 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 199 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 200 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 201 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 202 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 203 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 204 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 205 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 206 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 207 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 208 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 209 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 210 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 211 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 212 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 213 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 214 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 215 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 216 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 217 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 218 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 219 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 220 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 221 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 222 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 223 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 224 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 225 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 226 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 227 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 228 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 229 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 230 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 231 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 232 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 233 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 234 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 235 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 236 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 237 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 238 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 239 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 240 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 241 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 246 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 247 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 248 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 249 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 250 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 251 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 252 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 253 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 254 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 255 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 256 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 257 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 258 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 259 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 260 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 261 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 262 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 263 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 264 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 265 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 266 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 267 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 268 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 269 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 270 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 271 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 272 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 273 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 274 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 275 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 276 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 277 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 278 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 279 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 280 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 281 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 282 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 283 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 284 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 285 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 286 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 287 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 288 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 289 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 290 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 291 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 292 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 293 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 294 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 295 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 296 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 297 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 298 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 299 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 300 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 301 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 302 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 303 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 304 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 305 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 306 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 307 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 308 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 309 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 310 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 311 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 312 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 313 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 314 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 315 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 316 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 317 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 318 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 319 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 320 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 321 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 322 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 323 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 324 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 325 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 326 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 327 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 328 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 329 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 330 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 331 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 332 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 333 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 334 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 335 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 336 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 337 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 338 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 339 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 340 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 341 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 342 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 343 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 344 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 345 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 346 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 347 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 348 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 349 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 350 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 351 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 352 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 353 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 354 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 355 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 356 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 357 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 358 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 359 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 360 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 361 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 362 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 363 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 364 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 365 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 366 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 367 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 368 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 369 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 370 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 371 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 372 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 373 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 374 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 375 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 376 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 377 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 378 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 379 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 380 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 381 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 382 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 383 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 384 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 385 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 386 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 387 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 388 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 389 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 390 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 391 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 392 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 393 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 394 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 395 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 396 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 397 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 398 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 399 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 400 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 401 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 402 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 403 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 404 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 405 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 406 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 407 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 412 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 413 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 414 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 415 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 416 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 417 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 418 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 419 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 420 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 421 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 422 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 423 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 424 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 425 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 426 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 427 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 428 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 429 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 430 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 431 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 432 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 433 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 434 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 435 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 436 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 437 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 438 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 439 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 440 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 441 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 442 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 443 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 444 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 445 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 446 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 447 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 448 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 449 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 450 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 451 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 452 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 453 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 454 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 455 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 456 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 457 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 458 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 463 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 464 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 465 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 466 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 467 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 468 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 469 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 470 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 471 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 472 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 473 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 474 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 475 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 476 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 477 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 478 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 479 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 480 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 481 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 482 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 483 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 484 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 485 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 486 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 487 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 488 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 489 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 490 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 491 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 492 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 493 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 494 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 495 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 496 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 497 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 498 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 499 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 500 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 501 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 502 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 503 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 504 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 505 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 506 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 507 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 508 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 509 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 510 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 511 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 512 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 513 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 514 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 515 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 516 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 517 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 518 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 519 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 520 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 521 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 522 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 523 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 524 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 525 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 526 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 527 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 528 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 529 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 530 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 531 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 532 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 533 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 534 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 535 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 536 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 537 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 538 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 539 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 540 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 541 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 542 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 543 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 544 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 545 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 546 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 547 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 548 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 549 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 550 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 551 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 552 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/low/shard_01/denovo51_s20.cif b/soup/full20/parents/low/shard_01/denovo51_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c55096d023f9d6f9722a6012e745f31ee7f7affe --- /dev/null +++ b/soup/full20/parents/low/shard_01/denovo51_s20.cif @@ -0,0 +1,582 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 26 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 27 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 28 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 29 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 30 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 31 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 32 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 37 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 38 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 39 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 40 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 45 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 46 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 47 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 52 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 53 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 54 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 55 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 56 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 61 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 62 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 63 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 64 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 65 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 66 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 67 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 68 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 69 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 70 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 71 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 76 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 77 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 78 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 79 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 80 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 89 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 90 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 91 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 92 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 93 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 98 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 99 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 100 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 105 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 106 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 107 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 108 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 113 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 114 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 115 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 116 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 121 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 122 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 127 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 128 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 133 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 134 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 135 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 140 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 141 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 146 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 147 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 148 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 153 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 162 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 167 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 168 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 169 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 170 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 171 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 172 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 173 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 174 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 175 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 176 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 177 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 178 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 179 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 180 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 181 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 182 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 183 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 184 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 185 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 186 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 187 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 188 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 189 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 190 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 191 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 196 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 197 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 198 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 199 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 200 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 201 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 202 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 207 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 208 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 209 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 214 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 215 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 216 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 217 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 222 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 223 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 232 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 241 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 242 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 243 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 244 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 245 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 254 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 255 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 256 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 261 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 262 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 263 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 264 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 265 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 266 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 267 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 272 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 273 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 274 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 279 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 280 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 281 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 282 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 283 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 284 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 285 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 286 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 287 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 288 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 289 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 290 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 291 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 292 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 293 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 294 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 295 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 296 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 301 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 306 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 307 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 308 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 309 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 310 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 311 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 312 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 313 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 314 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 315 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 316 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 317 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 318 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 319 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 320 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 321 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 322 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 323 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 324 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 325 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 326 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 327 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 328 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 329 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 330 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 331 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 332 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 337 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 338 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 339 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 340 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 341 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 342 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 343 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 344 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 345 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 346 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 347 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 348 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 349 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 350 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 351 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 352 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 353 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 354 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 355 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 356 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 357 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 358 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 359 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 360 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 361 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 362 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 363 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 364 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 365 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 366 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 367 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 368 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 373 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 374 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 375 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 380 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 381 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 382 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 387 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 388 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 389 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 390 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 391 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 392 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 393 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 394 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 395 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 396 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 397 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 398 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 399 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 400 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 401 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 402 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 403 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 404 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 405 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 406 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 407 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 412 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 413 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 414 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 415 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 416 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 417 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 418 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 419 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 420 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 421 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 422 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 423 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 424 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 425 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 426 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 427 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 428 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 429 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 430 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 431 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 432 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 433 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 434 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 435 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 436 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 437 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 442 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 443 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 444 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 445 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 446 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 447 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 448 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 449 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 450 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 451 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 452 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 457 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 458 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 459 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 460 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 461 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 462 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 463 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 464 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 465 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 466 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 467 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 468 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 469 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 470 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 471 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 472 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 473 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 474 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 475 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 476 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 477 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 478 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 479 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 480 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 481 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 482 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 483 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 484 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 485 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 486 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 487 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 488 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 489 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 490 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 491 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 492 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 493 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 494 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 495 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 496 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 497 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 498 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 499 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 500 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 501 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 502 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 503 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 504 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 505 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 506 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 507 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 508 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 509 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 510 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 511 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 512 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 513 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 514 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 515 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 516 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 517 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 518 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 519 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 520 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 521 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 522 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 523 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 524 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 525 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 526 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 527 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 528 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 529 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 530 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 531 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 532 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 533 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 534 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 535 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 536 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 537 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 538 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 543 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 544 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 545 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 546 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 547 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 548 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 549 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 550 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 551 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 552 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 553 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 554 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 555 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 556 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 557 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 558 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 559 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 560 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 561 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 562 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 563 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 564 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 565 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 566 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_01/denovo67_s20.cif b/soup/full20/parents/low/shard_01/denovo67_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c449c94af5004ef564e2c6cee10034464fc85fc4 --- /dev/null +++ b/soup/full20/parents/low/shard_01/denovo67_s20.cif @@ -0,0 +1,616 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 12 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 13 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 14 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 15 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 16 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 17 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 18 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 23 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 24 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 25 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 26 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 31 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 32 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 33 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 34 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 35 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 40 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 45 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 46 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 47 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 52 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 53 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 54 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 55 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 56 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 57 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 58 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 63 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 64 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 65 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 66 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 71 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 72 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 73 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 74 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 79 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 80 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 81 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 82 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 87 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 88 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 93 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 94 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 95 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 96 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 101 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 102 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 103 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 104 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 105 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 106 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 107 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 108 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 109 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 110 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 111 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 112 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 117 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 118 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 119 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 120 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 121 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 122 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 123 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 124 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 125 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 126 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 127 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 128 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 129 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 130 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 131 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 132 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 133 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 134 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 135 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 136 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 137 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 138 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 139 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 140 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 141 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 142 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 143 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 144 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 145 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 146 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 147 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 148 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 149 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 150 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 151 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 152 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 153 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 154 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 155 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 156 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 157 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 158 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 159 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 160 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 161 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 162 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 163 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 164 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 165 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 170 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 171 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 172 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 173 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 174 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 175 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 176 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 177 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 178 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 179 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 180 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 181 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 182 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 183 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 184 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 185 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 186 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 187 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 188 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 189 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 190 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 191 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 192 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 193 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 194 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 195 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 196 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 197 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 198 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 199 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 200 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 201 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 202 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 203 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 204 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 205 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 206 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 207 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 208 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 209 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 210 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 211 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 212 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 213 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 214 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 215 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 216 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 217 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 218 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 219 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 220 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 221 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 222 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 223 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 224 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 225 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 226 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 227 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 228 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 229 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 230 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 231 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 232 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 233 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 234 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 235 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 236 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 237 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 238 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 239 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 240 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 241 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 242 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 243 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 244 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 245 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 246 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 247 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 248 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 249 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 254 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 255 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 256 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 257 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 258 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 259 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 260 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 261 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 262 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 263 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 264 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 265 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 266 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 267 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 268 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 269 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 270 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 271 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 272 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 273 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 274 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 275 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 276 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 277 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 278 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 283 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 284 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 285 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 286 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 287 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 288 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 289 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 290 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 291 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 292 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 293 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 294 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 295 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 296 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 297 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 298 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 299 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 300 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 301 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 302 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 303 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 304 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 305 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 306 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 307 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 308 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 309 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 314 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 319 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 320 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 321 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 322 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 323 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 328 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 329 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 330 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 331 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 332 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 333 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 334 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 335 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 336 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 337 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 338 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 339 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 340 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 341 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 342 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 343 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 344 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 345 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 346 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 347 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 348 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 349 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 350 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 351 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 352 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 353 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 354 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 355 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 356 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 357 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 358 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 359 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 360 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 361 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 362 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 363 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 364 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 365 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 366 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 367 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 368 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 369 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 370 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 371 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 372 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 373 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 378 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 379 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 380 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 381 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 382 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 383 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 384 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 385 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 386 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 387 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 388 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 389 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 390 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 391 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 392 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 393 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 394 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 395 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 400 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 401 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 402 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 403 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 404 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 405 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 406 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 407 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 408 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 409 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 410 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 411 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 412 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 413 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 414 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 415 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 416 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 417 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 418 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 419 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 420 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 421 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 422 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 423 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 424 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 425 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 426 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 427 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 428 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 429 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 430 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 431 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 432 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 437 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 438 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 443 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 444 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 445 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 446 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 447 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 448 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 449 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 450 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 451 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 456 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 457 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 458 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 459 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 460 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 461 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 462 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 463 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 464 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 465 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 466 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 467 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 468 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 469 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 470 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 471 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 472 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 473 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 474 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 475 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 476 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 477 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 478 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 479 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 480 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 481 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 482 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 483 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 484 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 485 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 486 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 491 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 492 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 493 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 494 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 499 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 500 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 501 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 502 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 507 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 508 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 509 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 510 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 511 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 512 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 513 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 514 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 515 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 516 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 517 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 518 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 519 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 520 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 521 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 522 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 527 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 528 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 529 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 530 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 531 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 536 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 537 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 538 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 539 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 540 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 541 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 542 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 543 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 544 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 545 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 546 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 547 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 548 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 549 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 554 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 555 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 556 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 557 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 558 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 559 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 560 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 561 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 562 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 563 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 564 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 565 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 566 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 567 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 572 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 573 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 574 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 575 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 576 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 577 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 578 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 579 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 584 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 585 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 586 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 587 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 588 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 589 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 590 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 591 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 592 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 593 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 594 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 595 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 596 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 597 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 598 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 599 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 600 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/low/shard_01/denovo98_s20.cif b/soup/full20/parents/low/shard_01/denovo98_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4af408025269dab92ec9cfb73ba6831060e36040 --- /dev/null +++ b/soup/full20/parents/low/shard_01/denovo98_s20.cif @@ -0,0 +1,599 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 17 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 18 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 19 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 24 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 25 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 26 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 27 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 32 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 33 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 34 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 35 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 36 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 41 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 42 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 43 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 44 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 45 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 46 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 47 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 52 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 53 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 54 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 59 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 60 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 61 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 62 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 63 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 64 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 65 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 66 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 67 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 68 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 69 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 70 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 71 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 72 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 73 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 74 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 75 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 76 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 77 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 78 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 79 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 80 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 81 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 82 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 83 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 84 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 85 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 86 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 87 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 88 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 89 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 90 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 91 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 92 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 93 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 94 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 95 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 96 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 97 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 98 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 99 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 100 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 101 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 102 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 103 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 104 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 105 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 106 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 107 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 108 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 109 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 110 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 111 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 112 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 113 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 114 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 115 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 116 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 117 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 118 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 119 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 120 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 121 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 122 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 123 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 124 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 125 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 126 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 127 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 128 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 129 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 130 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 131 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 132 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 133 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 134 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 135 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 136 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 137 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 138 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 139 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 140 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 141 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 142 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 143 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 144 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 145 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 146 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 147 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 148 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 149 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 150 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 151 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 152 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 153 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 154 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 155 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 156 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 157 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 158 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 159 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 160 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 161 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 162 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 163 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 164 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 165 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 166 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 167 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 168 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 169 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 170 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 171 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 172 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 173 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 174 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 175 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 176 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 177 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 178 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 179 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 180 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 181 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 182 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 183 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 184 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 185 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 186 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 187 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 188 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 189 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 190 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 191 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 192 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 193 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 194 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 195 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 196 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 197 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 198 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 199 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 200 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 201 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 202 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 203 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 204 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 205 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 206 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 207 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 208 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 209 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 210 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 211 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 212 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 213 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 214 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 215 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 216 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 217 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 218 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 219 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 220 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 221 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 226 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 227 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 228 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 229 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 230 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 231 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 232 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 233 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 234 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 235 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 236 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 237 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 238 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 239 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 240 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 241 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 242 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 243 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 244 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 245 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 246 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 247 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 248 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 249 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 250 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 251 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 252 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 253 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 254 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 259 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 260 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 261 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 262 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 263 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 264 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 265 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 266 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 267 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 268 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 269 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 270 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 271 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 272 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 273 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 274 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 275 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 276 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 277 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 278 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 279 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 280 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 281 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 282 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 283 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 284 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 285 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 286 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 287 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 288 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 289 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 290 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 291 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 292 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 293 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 294 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 295 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 296 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 297 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 298 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 299 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 300 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 301 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 302 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 303 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 304 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 305 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 306 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 307 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 308 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 309 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 310 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 311 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 312 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 313 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 314 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 315 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 316 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 317 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 318 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 319 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 320 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 321 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 322 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 323 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 324 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 325 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 326 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 327 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 328 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 329 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 330 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 331 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 332 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 333 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 334 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 335 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 336 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 337 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 338 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 339 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 340 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 341 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 342 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 343 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 344 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 345 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 346 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 347 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 348 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 349 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 350 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 351 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 352 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 353 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 354 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 355 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 356 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 357 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 358 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 359 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 360 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 361 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 362 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 363 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 364 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 365 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 366 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 367 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 368 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 369 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 370 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 371 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 372 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 373 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 374 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 375 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 376 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 377 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 378 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 379 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 380 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 381 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 382 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 383 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 384 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 385 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 386 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 387 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 388 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 389 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 390 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 391 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 392 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 393 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 394 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 395 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 396 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 397 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 398 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 399 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 400 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 401 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 402 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 403 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 404 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 405 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 406 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 407 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 408 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 409 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 410 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 411 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 412 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 413 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 414 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 415 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 416 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 417 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 418 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 419 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 420 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 421 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 422 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 423 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 424 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 425 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 426 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 427 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 428 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 429 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 430 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 431 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 432 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 433 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 434 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 435 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 436 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 437 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 438 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 439 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 440 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 441 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 442 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 443 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 444 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 445 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 446 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 451 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 452 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 453 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 454 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 455 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 456 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 457 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 458 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 459 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 460 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 461 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 462 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 463 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 464 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 465 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 466 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 467 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 468 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 469 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 470 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 471 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 472 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 473 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 474 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 475 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 476 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 477 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 478 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 479 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 480 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 481 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 482 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 483 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 484 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 485 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 486 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 491 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 492 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 493 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 494 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 495 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 496 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 497 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 498 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 499 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 500 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 501 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 502 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 507 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 508 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 509 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 510 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 511 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 516 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 517 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 518 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 519 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 520 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 521 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 522 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 527 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 528 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 529 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 534 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 539 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 540 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 541 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 542 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 543 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 544 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 545 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 546 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 547 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 548 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 549 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 550 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 555 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 556 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 557 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 558 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 559 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 564 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 565 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 566 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 567 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 568 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 569 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 570 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 571 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 572 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 573 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 574 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 575 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 576 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 577 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 581 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 582 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 583 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/low/shard_02/denovo153_s20.cif b/soup/full20/parents/low/shard_02/denovo153_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..442c114e00209de9ca7c43ef0c82ee8a43b30da3 --- /dev/null +++ b/soup/full20/parents/low/shard_02/denovo153_s20.cif @@ -0,0 +1,576 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 17 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 18 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 19 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 24 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 25 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 26 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 35 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 36 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 37 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 42 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 43 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 44 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 45 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 46 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 47 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 48 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 53 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 58 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 59 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 60 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 65 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 66 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 67 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 72 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 77 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 78 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 79 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 80 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 85 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 86 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 87 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 88 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 89 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 94 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 99 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 100 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 105 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 106 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 107 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 112 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 113 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 122 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 123 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 124 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 125 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 126 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 127 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 128 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 129 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 130 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 131 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 132 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 133 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 134 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 135 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 136 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 137 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 138 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 139 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 140 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 141 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 142 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 143 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 144 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 145 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 146 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 147 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 148 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 149 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 150 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 151 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 152 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 153 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 154 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 155 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 156 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 157 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 158 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 159 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 160 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 161 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 162 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 163 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 164 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 165 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 166 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 167 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 168 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 169 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 170 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 171 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 172 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 173 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 174 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 175 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 176 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 177 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 178 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 179 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 180 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 181 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 182 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 187 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 188 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 189 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 190 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 191 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 192 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 193 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 194 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 195 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 196 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 197 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 198 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 199 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 200 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 201 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 202 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 203 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 204 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 205 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 206 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 207 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 208 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 209 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 210 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 211 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 212 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 213 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 214 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 215 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 216 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 217 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 218 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 219 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 220 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 221 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 222 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 223 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 224 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 225 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 226 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 227 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 228 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 229 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 230 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 231 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 232 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 233 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 234 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 235 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 236 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 237 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 238 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 239 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 240 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 241 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 242 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 243 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 244 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 245 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 246 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 247 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 248 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 249 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 250 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 251 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 252 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 253 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 254 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 255 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 256 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 257 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 258 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 259 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 260 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 261 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 262 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 263 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 264 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 265 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 266 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 267 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 268 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 269 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 270 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 271 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 272 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 273 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 274 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 275 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 276 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 277 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 278 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 279 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 280 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 281 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 282 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 283 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 284 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 285 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 286 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 287 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 288 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 289 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 290 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 291 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 292 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 293 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 294 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 295 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 296 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 297 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 298 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 299 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 300 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 301 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 302 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 303 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 304 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 305 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 306 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 307 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 308 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 309 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 310 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 311 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 312 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 313 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 314 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 315 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 316 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 317 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 318 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 319 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 320 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 321 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 322 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 323 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 324 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 325 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 326 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 327 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 328 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 329 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 330 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 331 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 332 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 333 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 334 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 335 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 336 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 337 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 338 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 339 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 340 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 341 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 342 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 343 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 344 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 345 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 346 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 347 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 348 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 349 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 350 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 351 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 352 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 353 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 354 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 355 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 356 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 357 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 358 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 359 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 360 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 361 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 362 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 363 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 364 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 365 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 366 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 367 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 368 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 369 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 370 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 371 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 372 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 373 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 374 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 375 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 376 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 377 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 378 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 379 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 380 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 381 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 382 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 383 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 384 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 385 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 386 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 387 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 388 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 389 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 390 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 391 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 392 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 393 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 394 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 395 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 396 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 397 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 398 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 399 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 400 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 401 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 402 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 403 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 404 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 405 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 406 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 407 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 412 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 413 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 414 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 415 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 416 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 417 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 418 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 419 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 420 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 421 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 422 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 423 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 424 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 425 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 426 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 431 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 432 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 433 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 434 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 435 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 436 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 437 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 438 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 439 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 440 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 441 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 442 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 443 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 444 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 445 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 446 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 447 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 448 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 449 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 450 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 451 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 452 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 453 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 454 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 455 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 456 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 457 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 458 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 459 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 460 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 461 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 462 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 463 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 464 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 465 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 470 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 471 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 472 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 473 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 474 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 475 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 476 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 481 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 482 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 483 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 484 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 485 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 486 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 487 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 488 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 489 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 490 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 491 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 492 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 493 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 494 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 495 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 496 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 497 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 498 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 499 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 500 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 501 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 502 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 503 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 504 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 509 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 510 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 511 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 516 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 517 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 518 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 519 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 520 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 521 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 522 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 523 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 524 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 525 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 526 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 527 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 528 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 529 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 530 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 531 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 532 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 533 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 534 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 535 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 536 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 537 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 538 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 539 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 540 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 541 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 542 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 543 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 544 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 545 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 546 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 547 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 548 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 549 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 550 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 551 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 552 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 553 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 554 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 555 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 556 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 557 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 558 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 559 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 560 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/low/shard_02/denovo164_s20.cif b/soup/full20/parents/low/shard_02/denovo164_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a25ef6d422a2b2d3594651ae188a706b7a28cad8 --- /dev/null +++ b/soup/full20/parents/low/shard_02/denovo164_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 20 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 25 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 26 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 27 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 28 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 29 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 30 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 31 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 32 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 33 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 42 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 43 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 44 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 45 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 46 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 51 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 56 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 57 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 58 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 59 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 60 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 61 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 62 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 67 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 68 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 69 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 70 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 71 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 72 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 73 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 78 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 79 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 80 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 81 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 82 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 83 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 84 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 85 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 86 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 87 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 88 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 89 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 90 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 95 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 96 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 97 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 102 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 103 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 104 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 109 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 110 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 111 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 116 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 117 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 118 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 119 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 120 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 125 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 126 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 127 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 128 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 129 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 130 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 131 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 136 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 137 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 142 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 147 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 148 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 149 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 150 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 151 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 152 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 153 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 158 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 159 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 160 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 161 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 162 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 167 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 172 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 173 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 174 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 175 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 176 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 181 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 182 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 183 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 184 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 185 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 190 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 191 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 192 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 197 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 198 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 199 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 200 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 201 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 202 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 207 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 208 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 209 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 210 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 211 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 212 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 213 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 214 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 215 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 216 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 217 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 218 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 219 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 220 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 221 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 222 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 223 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 224 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 225 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 226 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 231 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 232 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 233 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 234 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 235 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 236 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 237 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 238 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 239 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 240 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 241 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 242 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 243 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 244 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 245 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 246 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 247 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 248 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 249 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 250 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 251 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 252 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 253 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 254 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 255 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 256 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 257 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 258 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 259 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 260 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 265 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 266 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 267 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 268 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 273 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 274 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 275 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 276 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 277 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 278 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 279 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 280 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 281 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 282 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 283 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 284 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 285 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 286 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 287 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 288 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 289 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 290 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 291 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 292 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 293 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 294 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 295 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 296 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 297 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 302 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 303 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 304 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 305 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 310 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 311 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 312 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 313 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 314 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 315 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 316 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 317 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 318 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 319 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 320 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 321 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 322 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 323 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 324 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 325 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 326 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 327 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 328 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 329 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 330 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 331 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 332 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 333 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 334 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 335 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 336 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 337 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 338 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 339 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 340 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 341 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 342 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 343 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 344 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 345 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 346 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 347 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 348 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 349 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 350 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 351 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 352 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 353 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 354 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 355 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 356 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 357 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 358 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 359 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 360 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 361 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 362 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 363 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 364 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 365 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 366 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 371 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 372 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 373 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 378 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 379 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 380 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 381 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 382 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 383 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 384 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 385 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 386 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 387 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 392 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 393 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 394 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 399 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 400 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 401 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 402 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 403 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 404 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 405 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 406 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 407 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 408 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 409 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 410 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 411 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 412 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 417 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 418 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 419 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 420 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 421 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 422 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 423 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 424 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 425 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 426 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 427 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 428 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 429 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 430 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 431 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 432 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 433 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 434 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 435 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 436 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 437 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 438 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 439 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 440 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 441 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 442 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 443 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 444 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 445 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 446 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 447 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 448 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 449 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 450 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 451 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 452 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 453 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 454 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 455 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 456 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 457 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 458 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 459 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 460 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 461 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 462 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 463 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 464 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 465 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 466 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 467 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 468 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 469 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 470 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 471 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 472 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 473 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 474 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 475 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 476 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 477 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 478 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 479 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 480 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 481 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 482 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 483 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 484 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 485 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 486 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 487 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 492 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 493 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 494 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 495 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 496 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 497 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 498 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 499 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 500 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 501 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 502 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 503 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 512 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 513 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 514 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 515 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 516 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 517 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 518 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 519 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 520 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 521 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 522 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 523 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 524 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 525 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 526 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 527 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 528 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 529 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 530 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 531 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 532 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 533 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 534 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 535 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 536 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 537 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 538 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 539 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 540 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 545 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 546 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 547 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 548 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 549 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 554 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 555 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 556 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 557 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 558 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 559 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 560 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 561 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 562 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 563 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 564 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 565 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 566 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 567 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 568 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 569 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 570 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 571 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 572 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 573 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 574 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/low/shard_02/denovo197_s20.cif b/soup/full20/parents/low/shard_02/denovo197_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..59890944d19ee7565f6329923ee0af7d09495d8e --- /dev/null +++ b/soup/full20/parents/low/shard_02/denovo197_s20.cif @@ -0,0 +1,568 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 11 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 12 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 17 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 18 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 19 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 24 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 25 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 26 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 27 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 28 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 29 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 30 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 31 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 32 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 37 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 38 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 39 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 40 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 41 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 42 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 43 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 44 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 45 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 46 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 51 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 52 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 53 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 54 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 55 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 56 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 57 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 62 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 63 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 64 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 65 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 66 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 71 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 72 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 73 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 78 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 79 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 80 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 81 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 82 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 87 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 92 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 93 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 94 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 95 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 100 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 101 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 102 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 103 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 104 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 105 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 106 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 111 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 112 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 113 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 118 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 119 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 120 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 121 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 122 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 127 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 132 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 133 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 134 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 139 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 140 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 141 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 150 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 151 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 152 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 153 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 154 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 159 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 160 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 165 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 166 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 167 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 168 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 169 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 174 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 175 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 176 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 181 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 186 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 187 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 188 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 189 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 198 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 199 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 200 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 201 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 206 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 207 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 208 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 209 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 210 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 211 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 212 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 221 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 222 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 223 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 228 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 229 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 230 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 231 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 232 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 233 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 234 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 235 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 236 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 237 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 238 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 239 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 240 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 241 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 242 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 243 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 244 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 245 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 246 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 247 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 248 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 249 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 250 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 251 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 252 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 253 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 254 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 255 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 256 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 257 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 258 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 259 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 260 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 261 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 262 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 263 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 264 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 265 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 266 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 267 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 268 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 269 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 270 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 271 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 272 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 273 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 274 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 275 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 276 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 277 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 278 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 279 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 280 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 281 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 282 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 283 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 284 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 285 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 286 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 287 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 288 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 289 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 290 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 291 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 292 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 293 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 294 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 295 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 296 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 297 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 298 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 299 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 300 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 301 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 302 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 303 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 304 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 305 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 306 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 307 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 308 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 309 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 310 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 311 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 312 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 313 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 314 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 315 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 316 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 317 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 318 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 319 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 320 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 321 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 322 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 323 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 324 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 325 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 326 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 327 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 328 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 329 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 330 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 331 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 332 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 333 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 334 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 335 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 336 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 337 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 338 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 339 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 340 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 341 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 342 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 343 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 344 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 345 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 346 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 347 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 348 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 349 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 350 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 351 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 352 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 353 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 354 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 355 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 356 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 357 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 358 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 359 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 360 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 361 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 362 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 363 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 364 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 365 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 366 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 367 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 368 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 369 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 370 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 371 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 372 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 373 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 378 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 379 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 380 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 381 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 382 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 383 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 384 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 385 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 386 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 387 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 388 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 389 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 390 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 391 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 392 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 393 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 394 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 399 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 400 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 401 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 402 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 403 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 404 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 405 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 406 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 407 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 408 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 409 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 410 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 411 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 412 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 413 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 414 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 415 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 416 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 417 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 418 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 419 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 420 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 421 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 422 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 423 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 424 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 425 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 426 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 427 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 428 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 429 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 430 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 431 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 432 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 433 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 434 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 435 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 436 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 437 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 438 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 439 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 440 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 441 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 442 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 443 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 444 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 445 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 446 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 447 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 448 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 449 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 450 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 451 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 452 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 457 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 458 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 459 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 460 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 461 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 462 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 463 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 464 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 465 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 466 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 467 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 468 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 469 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 470 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 471 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 472 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 473 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 474 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 475 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 476 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 477 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 478 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 479 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 480 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 481 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 482 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 483 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 484 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 485 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 486 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 487 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 488 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 489 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 490 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 491 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 492 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 493 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 494 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 495 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 496 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 497 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 498 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 499 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 500 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 501 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 502 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 503 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 504 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 505 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 506 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 507 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 508 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 509 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 510 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 511 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 512 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 513 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 514 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 515 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 516 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 517 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 518 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 519 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 520 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 521 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 522 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 523 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 524 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 525 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 526 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 527 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 528 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 529 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 530 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 531 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 532 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 533 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 534 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 535 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 536 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 537 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 538 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 539 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 540 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 541 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 542 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 543 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 544 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 545 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 546 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 547 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 548 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 549 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 550 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 551 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 552 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/low/shard_02/denovo33_s20.cif b/soup/full20/parents/low/shard_02/denovo33_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..af10d0f38f6df6c6d6d75f42fd0066bc54a565d3 --- /dev/null +++ b/soup/full20/parents/low/shard_02/denovo33_s20.cif @@ -0,0 +1,587 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 15 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 16 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 17 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 18 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 19 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 20 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 21 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 26 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 27 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 28 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 33 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 34 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 35 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 40 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 41 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 42 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 43 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 48 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 49 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 50 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 51 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 52 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 57 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 58 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 59 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 60 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 61 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 62 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 63 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 64 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 65 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 66 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 67 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 68 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 69 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 74 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 75 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 76 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 77 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 78 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 79 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 80 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 81 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 82 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 83 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 84 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 85 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 86 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 87 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 88 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 89 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 90 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 91 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 92 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 93 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 94 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 95 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 96 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 97 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 98 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 99 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 100 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 101 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 102 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 103 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 104 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 105 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 106 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 107 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 112 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 113 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 114 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 115 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 116 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 117 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 118 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 119 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 120 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 125 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 126 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 127 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 128 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 129 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 134 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 135 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 136 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 137 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 142 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 143 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 144 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 145 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 146 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 147 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 148 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 149 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 150 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 151 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 152 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 161 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 162 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 163 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 164 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 165 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 170 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 171 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 172 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 173 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 174 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 175 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 176 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 177 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 178 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 179 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 180 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 181 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 182 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 183 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 184 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 189 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 190 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 195 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 196 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 197 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 198 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 199 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 200 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 201 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 206 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 207 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 208 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 209 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 210 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 211 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 212 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 213 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 214 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 215 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 216 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 225 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 226 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 227 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 232 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 233 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 234 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 239 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 240 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 241 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 242 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 243 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 244 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 245 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 246 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 247 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 248 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 249 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 250 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 251 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 252 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 253 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 254 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 255 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 260 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 265 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 266 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 267 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 272 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 273 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 274 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 275 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 276 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 277 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 278 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 283 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 284 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 285 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 286 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 287 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 288 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 289 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 290 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 291 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 292 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 293 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 294 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 295 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 296 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 297 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 298 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 299 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 300 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 301 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 302 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 303 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 304 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 305 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 306 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 307 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 308 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 309 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 310 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 311 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 316 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 317 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 318 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 323 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 328 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 329 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 330 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 331 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 332 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 333 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 334 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 335 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 336 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 337 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 338 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 339 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 340 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 341 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 342 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 343 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 344 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 345 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 346 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 347 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 348 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 349 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 350 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 351 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 356 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 357 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 358 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 359 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 360 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 361 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 362 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 363 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 364 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 365 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 366 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 367 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 368 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 369 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 374 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 375 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 376 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 385 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 386 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 387 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 388 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 397 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 398 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 399 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 400 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 401 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 406 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 407 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 412 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 413 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 414 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 415 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 416 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 417 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 418 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 419 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 420 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 421 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 422 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 423 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 424 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 425 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 426 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 427 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 428 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 429 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 430 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 431 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 436 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 437 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 438 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 443 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 444 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 445 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 446 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 451 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 452 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 453 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 454 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 455 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 456 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 457 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 458 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 459 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 460 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 461 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 462 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 463 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 464 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 465 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 466 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 467 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 468 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 469 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 470 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 471 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 472 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 473 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 474 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 475 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 476 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 477 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 478 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 483 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 484 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 485 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 486 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 487 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 488 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 489 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 490 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 491 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 492 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 493 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 494 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 495 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 496 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 497 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 498 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 499 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 500 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 501 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 502 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 503 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 504 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 505 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 506 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 507 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 508 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 509 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 510 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 515 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 516 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 517 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 518 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 519 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 520 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 521 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 522 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 523 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 524 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 525 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 526 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 527 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 528 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 529 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 530 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 531 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 532 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 533 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 534 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 535 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 536 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 537 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 538 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 539 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 540 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 545 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 546 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 547 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 552 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 553 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 554 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 559 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 560 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 561 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 566 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 567 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 568 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 569 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 570 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 571 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_02/denovo38_s20.cif b/soup/full20/parents/low/shard_02/denovo38_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..af2d690a4bade16899171b25d9c72a22ce277526 --- /dev/null +++ b/soup/full20/parents/low/shard_02/denovo38_s20.cif @@ -0,0 +1,573 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 23 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 24 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 25 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 26 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 31 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 32 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 33 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 34 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 35 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 40 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 41 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 42 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 43 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 44 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 49 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 54 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 55 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 56 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 57 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 62 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 63 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 64 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 69 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 70 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 75 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 76 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 77 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 82 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 83 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 84 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 85 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 86 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 87 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 88 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 89 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 90 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 91 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 92 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 93 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 94 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 95 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 96 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 97 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 102 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 103 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 104 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 109 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 110 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 111 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 120 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 121 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 122 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 123 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 124 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 125 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 126 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 127 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 128 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 129 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 130 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 131 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 132 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 133 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 134 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 135 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 136 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 137 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 138 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 139 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 140 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 141 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 142 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 143 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 144 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 145 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 146 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 147 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 148 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 149 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 150 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 151 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 152 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 153 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 154 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 155 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 156 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 157 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 158 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 159 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 160 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 161 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 162 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 163 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 164 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 165 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 166 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 167 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 168 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 169 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 170 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 171 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 172 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 173 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 174 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 175 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 176 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 177 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 178 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 179 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 180 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 181 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 182 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 183 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 184 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 185 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 186 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 187 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 188 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 189 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 190 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 191 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 192 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 193 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 194 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 195 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 196 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 197 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 198 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 199 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 200 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 201 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 202 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 203 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 204 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 205 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 206 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 207 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 208 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 209 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 210 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 211 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 212 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 213 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 214 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 215 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 216 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 217 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 222 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 227 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 228 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 229 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 230 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 231 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 232 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 233 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 234 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 235 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 236 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 237 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 238 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 239 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 240 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 241 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 242 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 243 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 244 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 245 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 246 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 247 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 248 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 249 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 250 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 251 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 252 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 253 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 254 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 255 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 256 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 257 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 258 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 259 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 260 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 261 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 262 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 263 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 264 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 265 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 266 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 267 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 268 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 269 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 270 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 271 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 272 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 273 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 274 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 275 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 276 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 277 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 278 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 279 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 280 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 281 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 282 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 283 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 284 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 285 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 286 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 287 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 288 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 289 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 290 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 291 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 292 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 293 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 294 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 295 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 296 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 297 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 298 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 299 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 300 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 301 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 302 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 303 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 304 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 305 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 306 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 307 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 308 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 309 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 310 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 311 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 312 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 313 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 314 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 315 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 316 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 317 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 318 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 319 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 320 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 321 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 322 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 323 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 324 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 325 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 326 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 327 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 328 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 329 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 330 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 331 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 332 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 333 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 334 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 335 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 336 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 337 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 338 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 339 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 340 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 341 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 342 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 343 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 344 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 345 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 346 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 347 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 348 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 349 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 350 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 351 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 352 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 353 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 354 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 355 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 356 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 357 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 358 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 359 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 360 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 361 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 362 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 363 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 364 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 365 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 366 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 367 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 368 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 369 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 370 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 371 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 372 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 373 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 374 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 375 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 376 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 377 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 378 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 383 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 384 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 385 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 386 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 387 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 388 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 389 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 390 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 391 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 392 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 393 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 394 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 395 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 396 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 397 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 398 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 399 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 400 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 401 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 402 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 403 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 404 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 405 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 406 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 407 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 408 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 409 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 410 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 411 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 412 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 413 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 414 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 415 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 416 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 417 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 418 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 419 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 420 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 421 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 422 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 423 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 424 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 425 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 426 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 427 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 428 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 429 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 430 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 431 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 432 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 433 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 434 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 435 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 436 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 437 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 438 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 439 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 440 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 441 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 442 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 443 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 444 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 445 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 446 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 447 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 448 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 449 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 450 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 451 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 452 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 453 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 454 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 455 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 456 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 457 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 458 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 459 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 460 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 461 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 462 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 463 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 464 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 465 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 466 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 467 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 468 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 469 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 470 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 471 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 472 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 473 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 474 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 475 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 476 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 477 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 478 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 479 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 480 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 481 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 482 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 483 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 484 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 485 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 486 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 487 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 488 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 489 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 490 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 491 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 492 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 493 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 494 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 495 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 496 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 497 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 498 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 499 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 500 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 501 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 502 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 503 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 504 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 505 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 506 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 507 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 508 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 509 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 510 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 511 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 512 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 513 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 514 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 515 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 520 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 521 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 522 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 523 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 524 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 525 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 526 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 527 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 528 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 529 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 530 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 531 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 532 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 533 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 534 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 535 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 536 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 537 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 538 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 539 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 540 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 541 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 542 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 543 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 544 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 545 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 546 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 547 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 548 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 549 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 550 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 551 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 552 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 553 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 554 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 555 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 556 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 557 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/low/shard_02/denovo47_s20.cif b/soup/full20/parents/low/shard_02/denovo47_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6d6f83893a44250ba3b680b594f5d522e7788019 --- /dev/null +++ b/soup/full20/parents/low/shard_02/denovo47_s20.cif @@ -0,0 +1,600 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 10 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 11 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 12 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 23 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 24 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 25 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 26 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 31 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 32 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 33 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 38 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 43 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 44 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 45 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 46 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 47 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 52 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 53 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 54 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 55 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 60 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 61 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 62 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 63 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 64 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 69 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 74 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 75 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 76 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 81 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 82 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 87 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 88 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 89 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 94 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 95 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 96 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 97 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 102 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 107 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 108 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 109 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 110 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 111 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 112 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 113 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 114 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 115 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 116 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 117 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 118 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 119 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 120 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 121 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 122 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 123 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 124 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 125 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 126 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 127 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 128 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 129 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 130 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 131 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 132 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 133 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 134 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 135 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 136 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 137 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 138 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 139 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 140 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 141 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 142 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 143 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 144 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 145 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 146 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 147 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 148 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 149 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 150 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 151 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 152 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 153 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 154 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 155 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 156 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 157 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 158 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 159 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 160 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 161 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 162 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 163 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 164 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 165 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 166 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 167 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 168 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 173 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 174 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 175 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 176 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 177 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 178 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 179 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 184 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 185 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 186 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 187 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 188 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 193 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 194 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 195 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 200 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 201 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 202 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 203 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 204 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 205 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 206 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 211 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 212 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 213 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 214 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 215 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 216 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 217 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 218 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 219 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 220 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 221 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 222 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 223 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 224 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 225 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 226 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 227 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 228 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 229 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 230 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 231 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 232 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 233 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 234 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 235 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 240 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 241 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 242 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 247 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 248 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 249 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 250 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 251 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 256 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 261 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 262 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 263 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 264 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 265 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 270 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 271 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 272 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 281 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 282 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 283 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 288 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 289 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 290 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 291 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 292 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 297 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 298 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 299 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 300 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 305 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 306 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 307 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 312 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 313 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 314 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 315 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 320 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 321 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 322 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 323 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 324 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 325 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 326 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 327 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 328 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 329 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 330 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 331 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 332 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 337 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 342 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 343 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 344 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 349 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 350 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 351 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 352 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 353 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 358 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 359 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 360 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 361 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 362 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 367 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 372 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 373 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 374 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 375 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 380 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 381 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 386 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 387 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 388 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 389 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 390 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 391 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 392 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 393 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 394 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 399 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 400 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 401 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 402 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 407 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 408 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 409 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 410 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 411 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 416 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 417 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 422 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 427 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 428 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 433 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 434 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 435 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 440 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 441 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 442 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 443 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 444 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 445 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 446 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 447 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 448 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 449 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 450 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 451 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 452 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 453 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 454 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 455 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 456 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 457 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 458 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 459 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 460 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 461 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 462 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 463 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 464 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 465 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 466 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 467 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 468 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 469 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 470 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 471 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 472 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 473 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 474 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 475 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 476 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 477 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 478 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 479 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 480 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 481 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 482 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 483 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 484 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 485 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 486 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 487 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 488 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 489 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 490 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 491 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 492 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 493 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 494 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 499 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 500 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 501 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 502 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 503 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 504 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 505 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 506 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 507 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 508 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 509 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 514 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 515 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 516 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 517 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 518 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 523 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 524 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 525 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 526 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 527 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 528 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 529 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 530 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 531 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 532 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 533 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 534 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 535 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 536 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 537 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 538 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 539 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 540 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 541 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 542 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 543 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 544 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 545 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 546 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 547 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 548 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 549 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 550 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 555 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 556 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 557 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 558 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 559 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 560 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 561 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 562 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 563 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 564 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 565 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 566 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 567 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 568 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 569 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 570 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 575 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 576 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 577 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 581 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 582 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 583 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 584 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_02/denovo77_s20.cif b/soup/full20/parents/low/shard_02/denovo77_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..08ef7329d07d3047df677b9a3807cdb8ecfec998 --- /dev/null +++ b/soup/full20/parents/low/shard_02/denovo77_s20.cif @@ -0,0 +1,607 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 22 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 23 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 24 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 25 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 26 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 27 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 28 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 33 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 34 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 35 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 40 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 41 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 42 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 43 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 44 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 45 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 46 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 47 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 48 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 49 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 50 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 51 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 52 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 53 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 54 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 55 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 56 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 57 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 62 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 63 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 64 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 69 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 70 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 71 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 72 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 73 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 82 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 83 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 84 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 85 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 90 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 91 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 92 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 97 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 98 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 99 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 104 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 105 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 106 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 111 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 112 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 113 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 118 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 119 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 120 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 125 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 126 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 127 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 128 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 129 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 130 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 131 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 132 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 133 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 134 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 135 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 136 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 137 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 138 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 143 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 144 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 145 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 146 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 147 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 148 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 149 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 154 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 155 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 156 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 157 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 158 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 163 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 164 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 165 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 166 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 167 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 168 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 169 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 170 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 171 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 172 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 173 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 174 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 175 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 176 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 177 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 178 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 179 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 180 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 185 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 186 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 191 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 192 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 193 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 194 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 195 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 196 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 197 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 198 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 199 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 200 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 201 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 202 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 203 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 204 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 205 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 206 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 207 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 208 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 209 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 210 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 211 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 212 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 217 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 218 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 219 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 220 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 221 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 226 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 227 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 228 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 229 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 230 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 231 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 232 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 233 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 234 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 235 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 236 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 237 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 238 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 239 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 240 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 241 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 242 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 243 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 244 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 245 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 246 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 247 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 248 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 249 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 250 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 251 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 252 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 253 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 258 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 259 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 260 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 261 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 262 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 263 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 264 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 265 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 266 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 267 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 268 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 269 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 274 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 275 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 276 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 277 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 278 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 279 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 280 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 281 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 282 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 283 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 288 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 289 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 290 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 291 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 292 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 293 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 294 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 295 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 296 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 297 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 298 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 299 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 300 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 301 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 302 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 303 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 304 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 305 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 306 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 311 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 312 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 317 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 318 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 319 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 320 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 321 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 322 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 323 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 328 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 329 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 330 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 335 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 336 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 337 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 342 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 343 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 344 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 349 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 350 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 351 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 352 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 353 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 358 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 363 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 364 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 365 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 366 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 367 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 368 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 369 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 370 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 371 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 372 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 373 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 374 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 375 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 376 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 377 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 378 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 379 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 380 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 381 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 382 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 383 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 384 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 385 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 386 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 387 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 388 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 389 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 390 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 391 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 392 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 393 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 394 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 395 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 396 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 397 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 398 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 399 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 400 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 401 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 402 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 403 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 404 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 405 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 406 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 407 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 408 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 409 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 410 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 411 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 412 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 413 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 414 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 415 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 416 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 417 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 418 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 419 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 420 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 421 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 422 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 423 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 424 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 425 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 426 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 427 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 428 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 429 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 430 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 431 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 432 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 433 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 434 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 435 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 440 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 441 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 442 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 443 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 444 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 445 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 446 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 447 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 452 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 453 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 454 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 455 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 456 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 457 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 458 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 459 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 460 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 461 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 462 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 463 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 464 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 473 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 474 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 475 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 476 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 477 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 478 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 479 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 480 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 481 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 482 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 483 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 484 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 485 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 486 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 487 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 488 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 489 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 490 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 491 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 492 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 493 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 494 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 495 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 496 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 497 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 498 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 499 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 500 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 501 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 502 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 507 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 508 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 509 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 510 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 511 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 516 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 517 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 518 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 519 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 520 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 521 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 522 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 523 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 524 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 525 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 526 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 527 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 528 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 529 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 530 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 531 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 532 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 533 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 534 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 535 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 536 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 537 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 542 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 543 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 544 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 545 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 546 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 547 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 548 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 549 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 550 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 555 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 556 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 557 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 558 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 559 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 564 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 565 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 566 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 571 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 572 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 573 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 574 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 575 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 576 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 577 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 578 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 579 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 580 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 581 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 586 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 587 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 588 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/low/shard_02/denovo81_s20.cif b/soup/full20/parents/low/shard_02/denovo81_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..55997e19c8f93694413e2e8fd3ae2e634827bfd6 --- /dev/null +++ b/soup/full20/parents/low/shard_02/denovo81_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 13 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 14 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 15 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 16 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 17 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 18 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 19 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 24 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 25 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 30 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 31 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 32 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 33 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 34 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 35 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 36 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 41 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 42 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 43 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 44 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 45 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 46 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 47 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 52 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 53 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 54 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 59 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 64 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 65 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 78 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 79 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 84 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 85 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 86 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 87 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 88 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 89 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 90 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 91 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 92 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 93 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 94 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 95 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 96 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 105 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 106 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 107 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 108 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 109 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 118 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 119 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 120 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 121 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 122 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 127 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 132 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 133 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 138 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 143 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 144 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 145 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 154 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 155 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 156 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 165 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 170 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 175 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 176 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 177 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 178 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 179 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 180 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 181 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 182 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 183 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 184 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 185 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 186 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 187 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 188 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 193 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 194 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 195 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 200 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 201 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 202 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 207 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 208 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 209 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 210 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 215 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 216 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 217 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 222 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 223 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 224 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 225 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 226 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 227 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 228 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 229 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 230 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 231 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 232 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 233 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 234 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 235 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 236 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 237 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 238 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 239 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 240 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 241 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 242 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 243 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 244 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 245 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 246 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 247 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 248 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 249 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 250 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 251 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 252 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 253 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 254 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 255 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 256 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 257 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 258 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 259 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 260 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 261 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 262 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 263 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 264 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 265 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 266 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 267 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 268 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 269 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 270 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 271 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 272 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 273 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 274 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 275 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 276 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 277 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 278 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 279 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 280 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 281 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 282 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 283 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 284 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 285 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 286 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 287 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 288 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 289 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 290 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 291 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 292 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 293 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 294 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 295 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 296 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 297 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 298 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 299 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 300 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 301 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 302 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 303 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 304 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 305 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 310 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 311 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 312 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 313 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 314 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 315 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 316 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 317 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 318 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 319 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 320 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 321 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 322 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 323 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 324 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 325 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 326 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 327 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 328 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 329 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 330 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 331 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 332 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 333 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 334 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 335 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 336 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 337 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 338 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 339 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 340 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 341 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 346 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 347 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 348 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 349 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 350 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 351 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 352 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 353 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 354 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 355 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 356 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 357 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 358 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 359 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 360 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 361 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 362 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 363 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 364 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 365 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 366 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 367 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 368 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 369 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 370 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 371 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 372 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 373 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 374 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 375 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 376 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 377 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 378 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 379 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 380 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 385 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 386 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 387 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 388 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 389 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 390 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 391 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 392 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 393 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 394 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 399 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 400 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 401 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 402 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 403 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 404 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 405 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 406 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 407 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 412 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 413 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 414 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 415 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 416 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 417 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 418 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 419 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 420 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 421 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 422 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 423 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 424 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 425 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 426 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 427 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 428 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 429 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 430 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 431 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 432 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 433 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 434 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 435 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 436 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 437 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 438 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 439 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 440 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 441 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 442 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 443 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 444 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 445 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 446 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 447 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 448 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 449 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 454 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 455 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 456 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 457 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 458 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 459 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 460 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 461 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 462 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 463 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 464 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 465 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 466 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 467 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 468 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 469 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 470 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 471 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 472 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 473 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 474 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 475 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 476 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 477 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 478 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 479 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 480 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 481 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 482 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 483 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 484 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 485 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 486 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 487 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 488 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 489 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 490 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 491 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 492 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 493 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 494 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 495 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 496 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 497 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 498 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 499 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 500 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 501 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 502 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 503 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 504 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 505 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 506 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 507 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 508 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 509 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 510 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 511 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 512 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 517 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 518 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 519 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 524 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 525 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 526 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 527 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 528 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 533 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 534 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 535 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 536 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 537 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 538 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 539 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 540 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 541 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 542 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 543 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 544 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 545 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 546 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 547 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 548 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 549 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 550 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 551 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 552 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 553 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 554 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 555 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 556 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 557 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 558 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 559 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 560 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 561 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 562 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 563 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 564 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 565 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 570 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 571 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 572 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 573 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 574 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/low/shard_02/denovo85_s20.cif b/soup/full20/parents/low/shard_02/denovo85_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..7e8cb7f2884085d33debae874a1617972a4a07cd --- /dev/null +++ b/soup/full20/parents/low/shard_02/denovo85_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 10 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 11 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 12 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 17 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 18 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 19 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 24 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 25 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 26 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 31 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 32 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 33 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 38 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 39 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 40 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 41 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 46 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 47 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 48 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 49 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 50 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 51 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 52 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 53 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 54 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 59 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 60 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 65 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 66 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 67 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 72 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 73 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 74 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 79 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 80 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 81 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 82 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 83 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 84 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 85 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 86 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 87 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 88 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 89 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 90 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 95 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 96 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 97 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 102 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 103 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 104 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 109 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 110 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 111 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 112 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 113 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 118 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 119 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 120 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 121 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 126 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 127 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 128 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 129 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 130 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 131 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 132 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 137 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 138 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 143 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 144 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 145 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 150 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 151 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 152 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 157 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 158 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 159 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 168 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 169 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 170 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 171 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 172 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 173 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 174 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 179 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 180 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 181 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 182 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 183 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 188 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 189 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 190 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 191 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 196 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 197 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 198 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 199 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 200 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 205 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 206 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 207 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 208 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 209 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 218 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 223 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 224 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 225 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 230 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 231 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 232 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 233 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 234 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 235 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 236 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 241 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 242 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 243 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 244 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 245 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 246 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 247 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 248 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 249 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 250 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 251 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 256 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 257 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 258 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 259 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 260 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 265 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 266 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 267 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 268 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 269 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 270 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 271 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 272 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 273 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 274 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 275 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 276 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 277 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 282 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 283 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 284 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 285 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 290 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 295 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 296 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 297 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 298 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 299 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 300 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 301 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 306 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 307 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 308 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 309 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 310 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 311 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 312 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 317 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 318 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 319 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 320 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 321 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 326 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 327 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 328 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 329 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 330 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 335 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 336 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 337 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 342 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 343 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 344 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 345 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 346 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 351 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 352 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 353 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 358 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 359 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 364 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 365 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 366 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 367 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 368 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 369 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 370 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 379 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 380 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 381 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 382 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 383 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 388 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 389 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 390 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 395 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 396 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 401 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 402 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 403 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 408 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 409 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 410 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 411 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 412 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 413 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 414 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 415 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 416 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 417 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 422 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 423 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 424 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 425 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 426 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 427 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 428 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 429 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 430 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 435 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 436 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 437 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 438 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 439 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 440 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 441 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 442 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 443 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 444 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 445 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 446 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 447 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 448 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 453 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 454 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 455 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 456 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 457 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 458 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 459 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 460 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 461 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 462 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 463 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 464 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 465 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 466 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 467 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 468 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 473 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 474 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 475 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 476 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 477 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 482 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 483 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 484 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 489 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 490 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 491 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 496 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 497 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 498 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 499 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 500 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 501 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 502 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 507 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 508 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 509 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 510 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 511 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 512 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 513 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 518 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 519 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 520 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 521 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 522 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 523 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 524 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 525 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 526 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 527 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 528 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 529 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 530 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 531 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 532 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 533 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 534 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 535 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 536 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 537 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 538 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 539 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 540 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 541 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 542 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 543 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 544 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 545 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 546 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 547 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 548 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 549 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 550 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 551 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 552 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 553 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 554 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 555 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 556 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 557 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 558 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 559 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 560 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 561 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 562 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 563 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 564 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 565 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 566 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 567 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 568 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 569 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 570 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 575 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 576 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 577 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 578 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 579 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 580 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 581 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 586 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 587 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 588 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 589 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 590 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 591 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 592 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 593 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 594 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 595 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 596 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/low/shard_02/denovo89_s20.cif b/soup/full20/parents/low/shard_02/denovo89_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b743514af6e219f6f75c39a47c5e631616b3f070 --- /dev/null +++ b/soup/full20/parents/low/shard_02/denovo89_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 21 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 22 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 23 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 24 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 33 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 34 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 39 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 40 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 41 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 42 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 47 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 48 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 49 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 50 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 51 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 52 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 53 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 58 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 59 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 64 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 65 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 66 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 71 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 72 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 77 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 78 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 79 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 80 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 89 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 90 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 91 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 92 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 93 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 102 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 103 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 104 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 105 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 106 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 107 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 108 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 109 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 110 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 115 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 120 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 121 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 122 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 123 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 124 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 125 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 126 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 135 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 136 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 137 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 138 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 139 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 140 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 141 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 142 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 143 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 144 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 145 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 146 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 147 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 148 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 149 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 150 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 151 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 152 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 153 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 154 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 155 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 156 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 157 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 158 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 159 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 160 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 161 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 166 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 167 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 172 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 173 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 174 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 175 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 176 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 181 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 182 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 183 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 184 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 185 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 186 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 187 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 188 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 189 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 190 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 191 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 192 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 193 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 194 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 195 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 196 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 197 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 198 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 203 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 204 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 205 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 206 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 211 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 212 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 213 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 218 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 219 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 220 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 221 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 222 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 223 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 224 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 229 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 230 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 231 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 232 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 233 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 234 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 235 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 236 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 241 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 242 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 247 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 252 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 253 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 254 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 255 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 260 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 261 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 262 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 263 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 264 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 265 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 266 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 267 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 268 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 269 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 274 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 275 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 276 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 277 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 278 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 279 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 280 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 281 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 282 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 283 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 284 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 285 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 286 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 291 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 292 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 293 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 294 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 299 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 300 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 301 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 302 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 303 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 304 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 305 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 306 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 311 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 312 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 313 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 314 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 315 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 316 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 317 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 318 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 319 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 324 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 325 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 326 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 327 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 328 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 333 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 334 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 335 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 336 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 337 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 338 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 339 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 340 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 341 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 342 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 343 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 344 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 345 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 350 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 351 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 352 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 353 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 354 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 355 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 356 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 357 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 358 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 359 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 364 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 365 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 366 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 367 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 368 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 369 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 370 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 371 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 372 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 373 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 374 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 379 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 384 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 385 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 386 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 387 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 388 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 397 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 398 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 399 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 400 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 401 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 402 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 403 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 404 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 405 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 406 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 407 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 408 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 409 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 410 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 411 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 412 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 413 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 418 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 419 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 420 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 421 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 422 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 423 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 424 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 425 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 426 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 427 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 428 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 429 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 430 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 431 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 432 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 433 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 434 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 435 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 440 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 441 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 442 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 447 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 452 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 453 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 454 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 455 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 456 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 457 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 458 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 459 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 460 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 461 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 462 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 463 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 464 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 465 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 466 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 467 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 468 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 469 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 470 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 471 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 472 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 477 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 478 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 483 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 484 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 485 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 486 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 487 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 488 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 489 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 490 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 491 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 492 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 493 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 494 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 495 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 496 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 501 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 502 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 503 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 504 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 505 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 506 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 507 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 508 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 509 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 510 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 511 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 512 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 513 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 514 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 515 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 516 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 517 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 518 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 523 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 524 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 525 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 530 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 531 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 532 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 533 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 534 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 535 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 536 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 541 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 542 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 543 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 544 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 545 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 546 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 547 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 548 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 549 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 550 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 551 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 556 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 557 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 558 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 559 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 560 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 561 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 562 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 563 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 564 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 569 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 570 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 571 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 572 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 573 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 574 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 575 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 576 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 577 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_03/denovo169_s20.cif b/soup/full20/parents/low/shard_03/denovo169_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..48f9e05e61a94dc0655671b4aef614cfaf8dbbd9 --- /dev/null +++ b/soup/full20/parents/low/shard_03/denovo169_s20.cif @@ -0,0 +1,604 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 13 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 27 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 28 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 29 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 30 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 35 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 36 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 37 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 50 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 51 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 52 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 53 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 54 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 59 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 64 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 65 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 66 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 67 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 68 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 69 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 70 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 75 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 80 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 81 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 82 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 83 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 88 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 89 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 94 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 95 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 96 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 101 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 102 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 103 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 104 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 105 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 106 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 107 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 108 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 109 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 110 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 111 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 116 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 117 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 118 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 123 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 124 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 125 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 126 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 127 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 132 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 133 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 134 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 135 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 136 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 137 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 138 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 143 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 144 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 149 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 150 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 151 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 152 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 153 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 158 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 159 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 160 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 161 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 170 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 171 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 172 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 173 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 174 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 183 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 184 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 185 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 186 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 191 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 192 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 193 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 194 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 195 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 196 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 197 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 202 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 203 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 204 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 205 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 206 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 207 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 208 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 209 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 210 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 211 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 212 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 213 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 214 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 215 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 216 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 217 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 218 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 219 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 220 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 221 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 222 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 223 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 224 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 229 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 230 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 231 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 232 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 233 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 234 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 235 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 236 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 237 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 238 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 239 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 240 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 241 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 242 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 243 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 244 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 245 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 246 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 247 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 248 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 249 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 250 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 251 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 252 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 253 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 254 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 255 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 260 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 261 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 262 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 263 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 264 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 265 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 266 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 267 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 268 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 269 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 270 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 271 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 272 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 273 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 274 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 275 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 276 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 277 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 278 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 279 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 280 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 281 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 282 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 283 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 284 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 285 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 286 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 287 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 288 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 289 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 290 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 291 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 292 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 293 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 294 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 299 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 300 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 301 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 302 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 303 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 304 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 305 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 306 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 307 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 308 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 309 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 310 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 311 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 312 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 313 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 314 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 315 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 316 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 317 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 318 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 323 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 324 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 329 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 330 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 331 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 332 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 333 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 334 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 335 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 336 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 337 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 338 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 339 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 340 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 341 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 342 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 343 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 344 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 345 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 346 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 347 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 348 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 349 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 350 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 351 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 352 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 353 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 354 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 355 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 356 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 357 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 358 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 359 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 360 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 361 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 362 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 367 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 368 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 369 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 370 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 371 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 372 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 373 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 374 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 379 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 384 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 385 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 386 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 387 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 388 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 393 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 394 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 395 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 396 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 397 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 398 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 399 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 400 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 401 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 402 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 403 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 404 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 405 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 406 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 411 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 412 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 413 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 414 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 415 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 416 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 417 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 418 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 419 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 420 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 421 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 422 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 427 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 428 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 429 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 430 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 431 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 432 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 433 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 434 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 435 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 436 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 437 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 438 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 439 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 440 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 441 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 442 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 443 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 444 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 445 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 450 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 451 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 452 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 453 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 454 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 455 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 456 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 457 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 458 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 459 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 460 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 461 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 462 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 463 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 464 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 465 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 466 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 467 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 468 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 469 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 470 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 471 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 472 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 473 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 474 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 475 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 476 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 481 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 482 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 483 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 488 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 489 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 490 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 491 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 492 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 493 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 494 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 495 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 496 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 497 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 498 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 499 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 500 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 501 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 502 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 507 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 508 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 509 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 510 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 511 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 516 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 517 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 518 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 519 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 520 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 521 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 522 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 523 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 528 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 529 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 530 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 535 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 536 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 537 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 542 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 543 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 544 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 545 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 546 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 547 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 548 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 549 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 550 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 551 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 552 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 553 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 554 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 555 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 556 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 557 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 558 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 559 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 564 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 565 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 566 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 567 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 568 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 569 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 570 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 571 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 572 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 573 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 574 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 575 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 576 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 577 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 578 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 579 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 580 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 581 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 582 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 583 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 584 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 585 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 586 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 587 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 588 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_03/denovo174_s20.cif b/soup/full20/parents/low/shard_03/denovo174_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..dee8837e8bf85e323af8cb69cdbd5cf223ca1dac --- /dev/null +++ b/soup/full20/parents/low/shard_03/denovo174_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 10 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 15 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 16 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 17 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 18 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 19 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 20 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 21 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 22 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 23 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 24 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 25 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 30 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 31 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 32 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 33 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 34 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 39 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 40 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 41 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 42 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 51 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 56 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 57 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 58 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 59 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 60 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 61 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 62 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 63 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 64 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 65 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 66 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 67 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 68 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 69 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 70 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 71 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 72 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 73 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 74 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 75 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 76 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 77 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 78 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 79 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 80 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 81 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 82 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 83 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 84 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 85 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 86 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 87 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 88 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 89 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 90 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 91 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 92 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 93 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 98 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 99 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 100 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 101 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 102 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 107 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 108 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 109 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 110 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 111 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 112 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 113 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 114 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 119 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 120 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 121 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 122 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 123 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 124 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 125 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 130 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 131 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 132 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 133 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 134 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 135 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 136 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 137 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 138 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 139 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 144 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 145 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 146 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 151 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 156 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 157 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 158 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 159 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 160 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 165 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 166 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 167 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 172 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 173 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 174 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 179 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 180 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 181 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 186 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 187 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 188 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 189 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 190 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 191 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 192 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 193 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 194 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 195 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 200 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 205 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 206 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 207 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 212 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 213 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 214 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 215 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 216 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 217 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 218 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 223 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 224 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 225 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 226 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 227 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 228 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 229 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 230 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 231 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 232 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 233 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 234 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 235 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 236 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 237 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 238 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 239 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 240 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 241 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 242 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 243 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 244 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 245 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 246 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 247 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 248 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 249 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 250 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 251 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 252 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 253 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 258 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 259 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 260 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 261 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 262 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 263 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 264 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 269 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 270 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 275 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 276 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 277 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 282 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 283 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 284 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 285 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 290 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 291 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 292 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 297 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 302 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 303 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 304 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 309 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 310 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 311 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 312 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 317 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 318 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 319 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 320 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 325 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 326 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 327 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 328 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 329 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 330 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 331 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 332 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 333 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 334 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 335 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 336 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 337 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 338 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 343 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 344 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 345 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 350 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 351 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 352 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 353 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 354 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 355 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 356 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 357 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 358 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 359 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 364 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 365 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 370 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 371 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 372 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 373 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 374 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 379 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 384 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 385 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 386 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 387 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 388 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 389 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 390 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 395 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 396 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 397 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 398 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 399 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 404 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 405 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 406 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 411 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 412 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 417 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 422 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 423 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 424 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 425 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 426 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 427 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 428 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 429 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 430 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 431 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 432 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 433 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 434 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 435 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 436 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 437 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 438 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 439 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 440 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 441 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 442 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 443 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 444 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 445 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 446 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 451 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 452 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 453 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 454 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 455 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 456 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 457 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 458 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 459 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 460 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 461 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 462 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 463 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 464 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 465 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 466 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 467 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 468 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 473 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 474 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 475 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 476 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 477 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 478 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 479 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 480 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 481 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 482 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 483 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 484 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 485 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 486 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 487 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 488 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 489 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 490 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 491 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 492 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 493 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 494 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 495 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 496 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 497 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 498 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 499 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 500 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 501 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 502 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 503 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 504 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 505 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 506 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 507 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 508 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 509 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 510 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 511 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 516 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 517 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 518 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 519 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 520 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 521 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 522 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 527 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 528 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 529 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 530 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 531 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 536 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 537 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 538 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 539 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 540 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 541 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 542 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 547 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 548 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 549 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 550 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 551 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 552 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 553 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 554 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 555 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 556 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 557 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 558 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 559 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 564 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 565 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 566 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 575 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 576 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 577 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 578 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 579 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 580 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 581 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 582 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 583 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 584 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 585 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/low/shard_03/denovo191_s20.cif b/soup/full20/parents/low/shard_03/denovo191_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..59c7e23bc9b5e272cad15902fdf3b695111aca50 --- /dev/null +++ b/soup/full20/parents/low/shard_03/denovo191_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 27 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 28 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 29 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 30 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 31 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 36 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 37 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 38 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 43 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 44 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 45 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 50 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 51 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 52 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 57 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 58 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 59 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 60 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 65 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 66 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 67 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 72 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 73 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 74 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 75 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 80 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 81 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 86 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 87 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 88 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 89 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 90 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 95 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 96 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 101 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 102 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 103 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 108 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 109 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 110 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 115 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 120 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 121 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 126 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 127 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 128 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 133 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 134 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 135 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 136 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 141 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 142 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 143 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 148 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 149 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 150 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 151 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 152 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 153 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 154 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 155 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 156 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 157 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 158 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 159 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 164 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 165 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 166 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 167 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 168 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 169 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 170 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 171 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 172 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 173 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 174 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 175 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 176 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 177 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 178 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 179 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 184 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 185 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 186 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 187 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 188 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 197 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 198 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 199 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 200 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 205 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 206 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 207 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 208 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 209 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 210 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 211 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 212 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 213 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 214 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 215 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 216 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 217 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 218 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 223 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 224 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 225 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 226 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 227 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 232 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 233 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 234 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 239 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 240 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 241 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 242 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 247 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 252 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 253 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 254 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 259 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 260 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 265 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 266 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 267 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 268 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 269 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 270 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 271 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 272 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 273 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 274 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 275 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 276 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 277 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 278 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 279 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 280 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 281 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 282 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 283 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 284 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 285 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 286 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 287 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 288 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 289 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 290 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 291 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 292 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 293 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 294 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 295 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 296 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 297 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 298 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 299 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 304 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 305 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 306 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 307 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 308 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 309 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 310 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 311 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 312 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 313 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 314 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 315 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 316 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 317 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 318 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 319 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 320 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 321 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 322 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 323 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 324 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 325 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 326 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 327 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 328 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 329 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 330 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 331 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 336 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 337 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 338 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 339 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 340 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 341 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 342 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 343 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 344 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 345 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 346 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 347 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 348 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 349 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 350 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 351 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 352 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 353 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 354 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 355 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 356 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 357 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 358 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 359 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 360 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 361 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 362 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 363 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 368 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 369 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 370 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 375 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 376 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 377 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 378 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 379 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 380 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 381 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 382 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 383 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 384 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 385 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 386 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 387 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 388 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 389 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 390 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 391 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 392 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 393 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 394 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 395 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 396 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 397 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 398 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 399 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 400 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 401 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 402 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 403 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 404 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 405 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 406 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 407 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 408 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 409 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 410 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 411 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 412 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 413 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 414 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 415 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 416 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 417 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 418 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 419 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 424 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 425 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 426 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 427 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 428 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 429 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 430 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 431 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 432 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 433 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 434 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 435 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 436 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 437 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 442 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 443 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 444 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 445 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 446 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 447 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 448 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 449 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 450 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 451 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 452 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 453 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 454 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 455 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 456 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 457 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 458 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 463 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 464 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 465 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 466 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 467 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 468 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 469 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 470 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 471 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 472 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 473 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 474 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 475 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 476 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 481 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 482 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 483 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 488 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 489 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 490 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 491 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 492 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 493 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 494 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 495 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 496 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 497 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 498 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 499 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 500 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 501 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 502 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 503 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 504 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 505 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 506 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 507 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 508 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 509 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 510 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 511 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 512 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 513 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 514 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 515 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 516 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 517 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 522 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 523 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 524 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 525 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 526 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 527 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 528 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 529 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 530 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 531 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 532 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 533 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 534 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 535 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 536 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 537 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 538 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 539 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 540 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 541 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 542 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 543 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 544 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 545 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 546 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 547 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 548 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 549 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 550 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 551 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 556 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 557 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 558 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 559 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 560 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 561 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 562 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 567 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 568 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 569 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 570 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 575 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 576 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 577 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_03/denovo20_s20.cif b/soup/full20/parents/low/shard_03/denovo20_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8bacedb5ad3ae1839044c52e64d9f332d430365a --- /dev/null +++ b/soup/full20/parents/low/shard_03/denovo20_s20.cif @@ -0,0 +1,574 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 10 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 11 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 12 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 13 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 40 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 41 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 42 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 47 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 48 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 49 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 50 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 55 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 56 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 61 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 62 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 63 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 64 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 65 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 70 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 71 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 72 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 73 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 74 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 75 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 76 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 81 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 82 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 83 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 84 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 85 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 90 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 91 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 100 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 105 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 106 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 107 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 112 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 113 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 114 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 115 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 116 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 117 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 118 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 119 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 120 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 121 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 122 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 123 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 124 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 125 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 126 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 127 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 128 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 133 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 138 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 139 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 140 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 141 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 142 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 143 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 144 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 145 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 146 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 147 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 148 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 149 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 150 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 155 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 156 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 157 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 162 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 163 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 164 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 165 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 170 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 171 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 172 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 173 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 174 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 179 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 180 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 181 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 186 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 187 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 188 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 193 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 194 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 195 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 196 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 197 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 198 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 199 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 204 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 205 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 206 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 211 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 212 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 213 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 218 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 219 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 224 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 225 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 230 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 231 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 232 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 237 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 238 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 239 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 244 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 245 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 246 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 251 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 252 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 253 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 254 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 255 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 256 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 257 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 262 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 263 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 264 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 265 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 270 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 271 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 272 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 277 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 278 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 279 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 284 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 285 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 286 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 291 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 292 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 293 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 294 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 295 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 296 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 297 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 298 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 299 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 304 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 305 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 306 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 311 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 312 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 313 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 314 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 315 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 320 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 321 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 322 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 323 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 324 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 325 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 326 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 327 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 328 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 329 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 334 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 335 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 336 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 337 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 338 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 343 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 344 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 345 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 346 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 347 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 348 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 349 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 350 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 351 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 352 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 353 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 354 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 359 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 360 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 361 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 362 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 363 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 368 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 369 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 370 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 371 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 372 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 373 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 374 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 379 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 380 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 381 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 382 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 383 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 384 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 385 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 386 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 387 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 388 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 389 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 390 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 391 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 392 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 393 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 398 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 399 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 400 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 401 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 402 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 403 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 404 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 409 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 410 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 411 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 416 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 417 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 422 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 423 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 424 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 429 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 430 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 431 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 440 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 441 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 442 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 443 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 444 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 445 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 446 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 451 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 452 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 453 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 458 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 459 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 460 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 465 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 466 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 471 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 472 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 473 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 474 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 475 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 476 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 477 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 478 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 483 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 484 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 485 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 486 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 487 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 488 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 489 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 490 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 491 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 492 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 493 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 494 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 495 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 496 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 497 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 502 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 503 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 504 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 509 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 510 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 511 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 512 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 513 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 514 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 515 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 516 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 517 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 518 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 519 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 520 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 521 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 522 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 523 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 524 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 525 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 526 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 527 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 528 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 529 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 530 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 531 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 532 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 533 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 534 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 535 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 536 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 537 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 538 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 539 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 540 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 541 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 542 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 543 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 544 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 545 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 546 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 547 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 548 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 549 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 550 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 551 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 552 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 553 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 554 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 555 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 556 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 557 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 558 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_03/denovo23_s20.cif b/soup/full20/parents/low/shard_03/denovo23_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..fc3ca0305b431d946f9a17f541a8e126e9fde2c3 --- /dev/null +++ b/soup/full20/parents/low/shard_03/denovo23_s20.cif @@ -0,0 +1,620 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 19 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 20 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 21 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 22 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 23 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 24 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 25 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 30 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 31 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 32 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 33 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 34 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 35 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 36 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 41 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 42 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 43 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 48 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 49 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 50 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 55 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 56 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 57 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 62 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 71 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 72 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 73 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 74 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 79 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 80 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 81 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 82 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 87 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 88 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 89 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 90 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 91 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 92 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 93 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 98 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 99 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 100 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 105 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 106 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 107 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 108 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 109 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 114 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 115 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 116 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 121 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 122 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 123 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 124 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 129 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 130 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 131 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 132 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 133 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 134 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 135 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 136 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 137 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 142 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 143 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 144 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 145 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 146 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 151 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 152 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 153 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 154 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 155 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 156 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 157 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 158 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 159 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 160 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 161 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 162 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 163 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 164 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 165 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 166 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 167 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 168 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 169 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 170 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 171 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 172 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 173 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 174 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 175 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 176 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 177 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 178 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 179 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 180 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 181 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 182 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 183 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 184 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 185 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 186 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 187 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 188 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 189 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 190 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 191 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 192 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 193 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 194 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 195 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 196 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 197 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 198 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 199 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 200 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 201 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 202 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 203 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 204 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 205 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 206 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 207 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 208 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 209 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 210 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 211 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 212 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 213 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 214 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 215 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 216 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 217 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 218 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 219 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 220 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 221 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 222 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 223 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 224 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 225 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 226 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 227 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 228 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 229 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 230 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 231 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 232 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 233 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 234 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 235 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 236 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 237 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 238 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 239 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 240 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 241 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 242 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 243 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 244 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 245 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 246 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 247 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 248 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 249 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 250 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 251 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 252 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 253 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 254 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 259 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 260 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 261 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 262 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 263 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 264 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 265 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 266 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 267 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 268 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 269 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 270 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 271 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 272 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 273 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 274 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 275 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 276 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 277 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 282 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 283 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 284 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 285 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 286 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 287 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 288 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 289 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 290 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 291 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 292 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 293 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 294 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 295 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 296 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 297 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 298 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 299 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 300 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 301 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 302 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 303 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 304 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 305 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 306 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 307 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 308 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 309 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 310 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 311 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 312 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 313 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 314 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 315 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 316 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 317 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 318 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 319 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 320 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 321 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 322 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 323 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 324 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 325 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 326 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 327 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 328 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 329 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 330 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 331 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 332 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 333 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 334 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 335 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 336 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 337 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 338 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 339 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 340 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 341 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 342 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 343 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 344 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 345 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 346 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 347 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 348 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 349 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 350 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 351 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 352 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 353 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 354 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 355 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 356 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 357 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 358 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 359 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 360 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 361 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 362 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 363 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 364 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 365 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 366 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 367 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 368 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 369 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 370 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 371 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 372 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 373 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 374 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 375 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 376 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 377 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 378 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 379 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 380 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 381 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 382 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 383 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 384 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 385 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 386 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 387 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 388 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 389 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 390 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 391 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 392 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 393 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 394 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 395 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 396 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 397 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 398 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 399 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 400 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 401 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 402 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 403 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 404 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 405 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 406 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 407 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 408 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 409 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 410 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 411 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 412 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 413 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 414 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 415 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 416 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 417 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 418 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 419 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 420 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 421 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 422 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 423 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 424 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 425 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 426 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 427 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 428 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 429 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 430 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 431 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 432 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 433 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 434 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 435 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 436 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 437 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 438 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 439 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 440 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 441 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 442 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 443 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 444 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 445 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 446 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 447 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 448 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 449 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 450 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 451 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 452 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 453 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 454 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 455 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 456 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 457 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 458 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 459 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 460 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 461 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 462 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 463 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 464 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 465 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 466 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 467 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 468 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 469 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 470 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 471 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 472 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 473 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 474 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 475 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 476 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 477 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 478 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 479 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 480 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 481 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 482 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 483 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 484 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 485 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 486 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 487 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 488 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 489 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 490 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 491 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 492 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 493 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 494 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 495 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 496 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 497 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 498 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 499 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 500 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 501 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 502 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 503 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 504 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 505 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 506 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 507 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 508 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 509 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 510 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 511 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 512 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 513 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 514 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 515 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 516 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 517 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 518 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 519 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 520 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 521 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 522 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 523 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 524 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 525 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 526 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 527 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 528 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 529 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 530 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 531 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 532 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 533 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 534 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 535 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 536 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 537 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 538 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 539 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 540 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 541 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 542 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 543 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 544 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 545 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 546 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 547 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 548 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 549 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 550 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 551 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 552 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 553 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 554 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 555 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 556 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 557 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 558 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 559 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 560 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 561 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 562 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 563 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 564 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 565 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 566 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 567 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 568 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 569 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 570 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 571 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 572 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 573 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 574 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 575 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 576 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 577 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 578 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 579 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 580 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 581 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 582 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 583 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 584 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 585 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 586 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 587 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 588 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 589 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 594 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 595 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 596 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 597 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 598 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 599 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 600 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 601 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 602 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 603 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 604 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_03/denovo61_s20.cif b/soup/full20/parents/low/shard_03/denovo61_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f4b0e260d966514b1b81cbe2cd622bbece006f5a --- /dev/null +++ b/soup/full20/parents/low/shard_03/denovo61_s20.cif @@ -0,0 +1,609 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 13 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 14 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 15 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 16 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 28 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 29 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 30 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 31 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 32 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 33 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 34 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 39 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 40 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 41 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 42 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 43 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 48 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 49 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 50 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 55 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 56 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 57 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 58 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 59 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 64 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 65 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 82 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 83 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 84 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 85 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 90 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 91 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 92 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 93 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 94 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 99 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 100 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 101 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 102 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 103 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 108 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 109 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 110 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 111 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 112 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 113 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 114 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 115 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 116 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 117 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 118 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 119 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 120 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 121 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 126 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 127 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 128 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 133 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 138 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 139 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 140 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 141 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 146 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 147 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 148 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 149 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 150 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 151 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 152 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 153 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 154 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 155 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 156 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 161 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 166 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 167 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 168 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 173 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 174 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 175 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 180 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 181 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 182 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 183 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 184 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 185 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 186 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 191 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 192 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 193 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 194 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 195 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 200 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 201 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 206 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 207 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 208 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 209 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 210 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 211 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 212 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 213 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 214 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 215 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 216 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 217 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 218 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 219 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 220 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 221 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 222 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 223 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 224 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 225 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 226 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 227 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 228 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 229 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 230 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 231 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 232 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 233 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 234 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 235 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 236 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 237 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 238 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 239 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 240 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 241 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 242 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 243 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 244 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 245 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 246 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 247 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 248 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 249 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 250 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 251 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 252 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 253 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 254 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 255 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 256 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 257 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 258 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 259 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 260 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 261 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 262 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 263 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 264 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 265 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 266 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 267 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 268 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 269 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 270 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 271 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 272 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 273 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 274 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 275 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 276 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 277 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 278 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 283 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 284 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 285 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 286 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 287 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 288 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 289 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 294 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 295 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 296 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 297 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 302 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 303 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 304 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 305 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 306 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 307 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 308 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 313 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 314 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 315 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 316 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 317 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 318 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 319 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 320 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 321 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 322 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 323 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 324 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 325 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 326 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 327 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 328 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 329 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 330 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 331 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 332 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 333 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 334 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 335 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 336 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 337 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 338 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 339 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 340 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 341 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 342 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 343 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 344 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 349 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 350 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 351 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 352 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 353 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 354 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 355 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 356 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 357 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 358 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 359 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 360 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 361 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 362 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 363 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 364 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 365 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 366 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 367 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 368 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 369 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 370 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 371 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 372 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 373 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 374 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 375 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 376 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 377 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 378 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 379 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 380 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 381 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 382 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 383 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 384 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 385 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 386 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 387 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 388 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 389 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 390 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 391 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 392 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 393 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 394 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 395 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 396 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 397 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 398 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 399 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 400 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 401 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 402 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 403 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 404 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 405 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 406 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 407 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 408 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 409 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 410 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 411 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 412 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 413 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 414 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 415 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 416 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 417 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 418 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 419 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 420 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 421 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 422 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 423 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 424 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 425 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 426 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 427 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 428 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 429 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 430 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 431 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 432 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 437 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 438 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 439 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 444 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 449 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 450 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 451 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 452 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 453 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 454 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 455 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 456 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 457 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 458 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 459 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 460 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 465 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 466 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 467 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 468 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 469 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 470 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 471 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 472 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 473 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 474 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 475 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 476 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 477 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 478 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 479 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 480 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 481 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 482 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 483 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 484 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 485 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 486 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 487 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 488 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 489 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 490 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 491 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 492 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 497 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 498 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 499 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 500 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 501 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 502 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 503 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 504 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 505 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 506 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 507 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 508 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 509 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 510 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 511 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 512 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 513 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 518 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 519 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 524 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 525 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 526 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 527 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 528 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 529 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 530 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 531 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 532 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 533 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 534 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 535 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 536 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 537 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 538 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 539 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 540 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 541 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 542 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 543 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 544 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 545 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 546 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 547 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 548 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 549 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 550 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 551 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 552 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 553 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 554 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 555 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 556 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 557 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 558 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 559 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 560 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 561 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 562 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 563 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 564 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 565 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 566 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 567 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 568 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 569 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 570 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 571 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 572 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 573 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 574 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 575 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 576 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 577 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 578 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 579 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 580 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 581 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 582 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 583 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 584 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 585 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 586 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 587 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 588 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 589 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 590 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 591 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 592 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 593 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_03/denovo66_s20.cif b/soup/full20/parents/low/shard_03/denovo66_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..243d2ec8593bf564e49a95786f56afbe7a5f10b1 --- /dev/null +++ b/soup/full20/parents/low/shard_03/denovo66_s20.cif @@ -0,0 +1,581 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 15 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 16 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 17 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 22 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 23 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 24 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 25 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 30 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 31 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 32 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 33 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 38 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 43 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 44 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 45 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 46 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 47 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 52 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 53 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 58 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 59 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 60 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 65 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 66 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 67 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 68 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 73 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 74 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 75 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 76 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 81 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 82 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 83 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 84 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 85 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 90 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 91 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 92 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 93 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 94 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 99 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 100 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 101 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 102 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 107 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 108 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 109 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 110 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 111 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 116 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 125 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 126 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 131 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 132 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 133 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 134 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 135 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 140 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 145 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 146 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 147 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 148 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 149 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 158 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 159 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 164 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 165 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 166 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 171 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 172 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 173 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 174 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 179 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 180 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 181 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 182 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 183 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 188 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 189 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 190 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 191 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 192 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 193 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 194 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 195 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 196 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 197 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 198 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 199 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 200 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 201 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 202 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 203 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 204 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 205 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 206 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 207 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 208 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 209 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 214 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 215 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 216 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 221 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 222 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 223 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 224 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 225 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 226 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 227 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 228 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 229 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 230 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 231 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 236 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 237 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 238 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 239 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 240 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 241 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 242 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 247 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 248 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 253 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 258 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 259 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 260 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 261 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 266 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 267 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 268 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 269 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 274 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 279 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 280 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 281 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 282 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 283 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 284 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 285 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 286 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 287 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 288 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 293 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 294 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 295 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 296 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 297 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 302 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 303 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 304 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 305 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 306 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 307 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 308 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 309 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 310 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 311 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 312 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 313 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 314 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 315 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 316 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 317 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 318 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 319 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 320 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 321 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 322 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 323 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 324 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 329 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 330 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 331 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 336 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 337 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 338 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 339 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 340 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 341 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 342 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 343 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 344 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 345 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 346 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 347 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 348 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 349 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 350 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 351 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 352 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 353 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 354 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 355 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 360 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 361 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 362 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 363 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 364 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 365 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 366 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 371 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 372 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 373 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 374 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 375 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 376 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 377 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 378 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 379 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 380 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 381 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 382 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 383 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 384 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 385 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 386 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 387 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 388 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 389 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 390 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 391 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 392 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 393 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 394 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 399 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 400 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 401 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 402 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 403 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 404 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 405 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 406 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 407 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 408 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 409 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 410 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 411 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 412 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 413 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 414 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 415 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 416 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 417 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 418 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 419 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 420 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 421 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 422 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 423 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 424 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 425 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 426 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 427 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 428 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 429 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 430 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 431 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 432 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 433 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 434 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 435 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 436 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 437 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 438 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 439 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 440 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 441 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 442 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 443 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 444 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 445 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 446 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 447 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 448 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 449 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 450 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 451 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 452 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 453 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 454 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 455 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 456 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 457 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 458 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 459 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 460 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 461 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 462 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 463 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 464 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 465 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 466 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 467 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 468 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 469 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 470 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 471 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 472 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 473 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 474 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 475 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 476 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 477 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 478 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 479 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 480 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 481 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 482 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 483 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 484 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 485 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 486 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 487 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 488 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 489 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 494 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 495 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 496 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 497 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 498 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 503 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 504 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 505 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 506 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 507 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 508 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 509 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 510 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 511 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 512 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 513 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 514 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 515 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 516 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 517 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 518 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 519 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 520 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 521 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 522 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 523 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 524 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 525 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 526 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 527 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 528 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 529 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 530 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 531 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 532 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 533 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 534 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 535 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 536 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 537 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 538 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 539 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 540 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 541 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 542 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 543 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 544 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 545 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 546 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 547 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 548 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 549 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 550 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 551 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 552 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 553 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 554 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 555 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 556 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 557 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 562 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 563 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 564 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 565 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/low/shard_03/denovo84_s20.cif b/soup/full20/parents/low/shard_03/denovo84_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6c9033cac1ac606ae604559e8bbb82616e2c5e9d --- /dev/null +++ b/soup/full20/parents/low/shard_03/denovo84_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 17 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 18 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 19 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 24 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 29 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 30 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 31 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 36 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 37 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 38 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 43 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 44 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 45 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 46 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 51 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 52 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 53 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 54 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 55 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 56 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 57 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 62 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 63 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 68 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 69 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 70 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 75 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 76 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 77 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 78 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 79 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 84 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 85 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 86 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 91 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 92 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 93 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 94 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 95 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 100 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 101 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 102 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 103 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 104 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 105 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 106 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 111 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 112 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 113 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 118 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 119 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 120 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 125 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 126 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 127 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 128 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 129 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 138 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 139 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 140 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 141 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 142 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 147 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 148 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 149 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 154 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 155 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 156 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 161 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 162 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 163 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 164 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 165 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 166 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 167 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 172 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 177 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 178 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 179 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 180 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 185 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 186 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 187 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 188 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 189 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 190 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 191 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 192 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 193 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 194 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 195 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 196 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 197 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 198 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 203 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 204 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 205 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 206 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 207 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 208 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 209 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 210 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 211 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 212 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 213 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 214 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 215 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 216 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 217 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 218 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 219 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 220 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 221 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 222 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 223 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 224 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 225 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 226 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 227 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 232 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 233 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 234 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 235 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 236 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 237 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 238 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 239 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 240 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 241 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 242 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 243 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 244 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 245 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 246 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 247 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 252 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 253 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 254 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 255 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 260 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 269 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 270 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 275 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 276 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 277 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 282 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 283 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 284 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 285 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 286 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 291 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 292 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 293 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 306 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 307 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 308 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 309 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 310 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 311 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 312 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 313 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 314 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 315 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 316 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 317 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 318 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 319 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 324 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 325 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 326 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 327 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 328 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 329 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 330 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 335 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 336 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 337 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 338 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 339 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 344 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 345 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 346 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 347 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 348 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 349 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 350 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 351 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 352 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 353 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 354 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 355 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 356 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 357 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 358 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 359 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 364 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 365 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 366 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 367 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 368 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 369 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 370 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 371 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 372 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 373 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 374 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 379 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 380 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 381 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 382 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 383 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 388 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 389 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 390 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 391 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 392 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 393 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 394 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 399 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 400 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 401 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 402 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 407 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 412 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 413 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 418 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 419 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 420 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 421 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 422 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 423 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 424 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 425 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 426 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 427 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 428 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 429 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 430 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 431 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 432 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 433 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 434 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 439 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 440 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 441 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 442 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 443 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 444 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 445 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 446 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 447 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 448 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 449 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 450 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 451 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 452 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 453 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 454 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 455 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 456 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 457 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 458 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 459 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 460 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 461 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 462 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 463 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 464 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 465 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 466 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 467 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 468 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 473 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 474 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 475 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 480 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 481 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 482 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 483 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 484 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 485 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 486 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 487 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 488 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 489 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 490 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 491 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 492 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 497 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 498 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 499 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 500 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 501 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 502 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 503 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 504 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 505 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 506 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 507 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 508 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 509 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 510 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 511 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 512 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 513 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 514 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 515 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 516 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 517 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 518 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 519 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 524 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 525 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 526 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 527 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 528 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 529 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 530 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 531 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 532 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 533 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 534 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 539 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 540 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 541 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 542 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 543 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 548 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 549 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 550 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 555 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 556 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 557 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 558 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 559 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 560 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 561 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 562 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 563 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 564 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 565 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 566 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 567 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 568 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 569 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 570 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 575 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 576 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 577 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 578 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 579 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 580 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 581 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 582 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 583 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 584 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 585 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/low/shard_03/denovo95_s20.cif b/soup/full20/parents/low/shard_03/denovo95_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f6be9031087891436ff2940368468353e97ac363 --- /dev/null +++ b/soup/full20/parents/low/shard_03/denovo95_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 13 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 14 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 19 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 20 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 21 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 26 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 27 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 28 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 33 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 34 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 39 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 40 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 45 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 46 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 47 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 48 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 49 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 50 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 51 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 52 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 53 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 54 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 55 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 60 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 61 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 62 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 67 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 68 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 69 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 74 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 75 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 76 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 77 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 82 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 83 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 84 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 85 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 86 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 91 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 92 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 93 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 94 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 95 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 100 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 101 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 106 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 107 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 108 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 113 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 118 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 119 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 120 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 125 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 126 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 131 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 132 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 133 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 134 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 135 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 140 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 141 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 142 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 143 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 144 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 145 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 146 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 151 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 152 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 153 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 154 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 155 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 164 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 165 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 166 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 171 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 172 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 173 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 174 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 175 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 176 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 177 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 178 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 179 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 184 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 185 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 186 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 187 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 188 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 189 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 190 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 191 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 192 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 193 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 194 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 195 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 196 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 197 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 198 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 199 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 200 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 205 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 206 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 211 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 212 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 217 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 218 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 219 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 220 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 221 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 222 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 223 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 224 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 225 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 226 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 227 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 228 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 229 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 230 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 235 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 236 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 237 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 242 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 243 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 244 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 249 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 254 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 255 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 256 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 257 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 258 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 259 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 260 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 261 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 266 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 267 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 268 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 273 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 274 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 275 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 276 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 277 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 278 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 279 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 280 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 281 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 282 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 283 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 284 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 285 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 286 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 287 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 288 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 289 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 290 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 291 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 292 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 293 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 294 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 295 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 296 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 297 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 298 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 299 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 300 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 301 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 302 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 303 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 308 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 309 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 310 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 311 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 312 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 313 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 314 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 315 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 316 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 317 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 318 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 319 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 320 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 321 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 322 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 323 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 324 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 325 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 326 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 327 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 328 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 329 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 330 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 331 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 332 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 333 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 334 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 335 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 336 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 337 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 338 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 339 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 340 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 341 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 342 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 347 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 348 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 349 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 350 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 351 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 352 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 353 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 354 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 355 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 356 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 357 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 358 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 359 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 360 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 361 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 362 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 363 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 368 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 369 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 370 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 371 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 372 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 373 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 374 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 375 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 376 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 377 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 378 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 379 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 380 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 381 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 382 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 383 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 384 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 385 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 386 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 387 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 388 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 389 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 390 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 391 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 392 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 393 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 394 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 395 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 396 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 397 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 398 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 399 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 400 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 401 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 402 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 403 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 404 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 409 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 410 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 411 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 412 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 413 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 414 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 415 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 416 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 417 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 418 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 419 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 420 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 421 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 422 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 427 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 428 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 429 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 430 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 431 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 432 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 433 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 434 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 435 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 440 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 441 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 442 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 451 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 452 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 453 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 458 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 459 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 460 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 461 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 462 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 463 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 464 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 465 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 466 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 467 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 468 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 469 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 470 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 471 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 472 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 473 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 474 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 475 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 476 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 477 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 478 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 483 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 484 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 485 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 486 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 487 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 488 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 489 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 490 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 491 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 492 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 493 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 494 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 495 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 496 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 497 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 498 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 499 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 500 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 501 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 502 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 503 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 504 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 505 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 506 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 507 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 508 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 509 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 510 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 511 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 512 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 513 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 514 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 515 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 516 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 517 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 518 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 519 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 520 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 521 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 522 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 523 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 524 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 525 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 526 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 527 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 528 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 529 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 530 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 531 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 532 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 533 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 534 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 535 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 536 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 537 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 538 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 539 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 540 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 541 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 542 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 543 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 544 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 545 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 546 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 547 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 548 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 549 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 550 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 551 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 552 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 553 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 554 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 555 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 556 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 557 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 558 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 559 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 560 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 561 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 566 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 567 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 568 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 569 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 570 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 575 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 576 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 577 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 578 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/low/shard_03/denovo97_s20.cif b/soup/full20/parents/low/shard_03/denovo97_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c39eee6266df326e0a69f250cd83035ff54c7a4c --- /dev/null +++ b/soup/full20/parents/low/shard_03/denovo97_s20.cif @@ -0,0 +1,621 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 15 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 16 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 17 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 18 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 19 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 20 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 21 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 26 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 27 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 28 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 33 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 34 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 35 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 36 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 37 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 38 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 39 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 40 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 41 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 42 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 43 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 44 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 45 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 46 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 47 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 56 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 57 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 58 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 59 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 60 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 69 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 70 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 71 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 72 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 73 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 82 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 83 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 84 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 85 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 86 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 87 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 88 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 93 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 94 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 95 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 96 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 105 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 106 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 107 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 108 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 117 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 118 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 119 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 120 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 121 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 122 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 123 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 128 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 129 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 130 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 131 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 136 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 137 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 138 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 139 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 140 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 141 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 142 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 147 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 148 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 149 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 150 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 151 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 156 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 157 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 158 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 159 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 160 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 161 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 162 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 163 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 164 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 165 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 166 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 167 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 168 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 169 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 174 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 175 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 176 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 177 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 178 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 179 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 180 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 181 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 182 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 183 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 184 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 185 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 186 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 187 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 188 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 189 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 190 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 191 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 192 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 193 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 194 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 195 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 196 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 197 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 198 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 199 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 200 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 201 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 202 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 203 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 204 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 205 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 206 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 207 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 208 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 209 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 210 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 211 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 212 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 217 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 218 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 219 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 220 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 225 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 226 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 227 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 228 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 229 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 230 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 231 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 232 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 233 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 234 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 235 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 236 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 237 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 238 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 239 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 240 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 241 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 242 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 243 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 244 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 245 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 246 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 247 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 248 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 249 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 250 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 251 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 252 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 253 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 254 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 259 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 260 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 261 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 262 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 263 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 264 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 265 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 266 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 267 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 268 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 269 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 270 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 271 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 272 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 273 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 274 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 275 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 276 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 277 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 278 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 279 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 280 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 281 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 282 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 283 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 284 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 285 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 286 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 287 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 288 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 289 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 290 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 291 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 292 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 293 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 294 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 295 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 296 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 297 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 298 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 299 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 300 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 301 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 302 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 303 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 304 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 305 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 306 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 311 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 312 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 313 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 314 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 319 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 320 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 321 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 322 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 323 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 324 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 325 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 326 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 327 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 328 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 329 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 330 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 331 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 332 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 333 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 334 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 335 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 336 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 337 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 338 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 339 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 340 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 341 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 342 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 343 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 344 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 349 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 350 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 351 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 352 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 353 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 358 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 359 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 360 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 361 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 362 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 363 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 364 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 365 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 366 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 367 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 368 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 369 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 370 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 371 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 372 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 373 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 374 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 375 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 376 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 377 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 378 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 379 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 380 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 381 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 382 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 383 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 384 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 385 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 386 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 387 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 388 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 389 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 390 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 391 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 392 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 393 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 394 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 395 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 396 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 397 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 398 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 399 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 400 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 401 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 402 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 403 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 404 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 409 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 410 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 411 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 412 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 413 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 414 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 415 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 416 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 417 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 418 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 419 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 420 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 425 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 426 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 427 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 428 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 429 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 430 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 431 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 432 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 437 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 438 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 439 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 440 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 441 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 442 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 443 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 444 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 445 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 446 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 447 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 448 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 449 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 450 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 451 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 452 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 453 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 454 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 455 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 456 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 457 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 458 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 459 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 460 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 461 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 462 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 463 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 464 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 465 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 466 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 467 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 468 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 469 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 470 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 471 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 472 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 473 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 474 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 475 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 476 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 477 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 478 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 479 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 480 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 481 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 482 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 483 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 484 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 485 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 486 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 487 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 488 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 489 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 490 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 491 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 492 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 493 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 494 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 495 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 496 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 497 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 498 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 499 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 500 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 501 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 502 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 503 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 504 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 505 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 506 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 507 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 508 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 509 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 510 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 511 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 512 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 513 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 514 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 515 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 516 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 517 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 518 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 519 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 520 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 521 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 522 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 523 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 524 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 525 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 526 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 527 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 528 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 529 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 530 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 531 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 532 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 533 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 534 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 535 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 536 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 537 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 538 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 539 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 540 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 541 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 542 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 543 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 544 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 545 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 546 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 547 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 548 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 549 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 550 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 551 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 552 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 553 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 554 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 555 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 556 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 557 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 558 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 559 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 560 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 561 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 562 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 563 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 564 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 565 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 566 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 567 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 568 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 569 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 570 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 571 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 572 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 573 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 574 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 575 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 576 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 577 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 578 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 579 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 580 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 581 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 582 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 583 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 584 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 585 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 586 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 587 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 588 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 589 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 590 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 591 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 592 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 593 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 594 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 595 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 596 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 597 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 598 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 599 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 600 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 601 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 602 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 603 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 604 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 605 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/low/shard_04/denovo102_s20.cif b/soup/full20/parents/low/shard_04/denovo102_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b3d573a0d10080f901c56f7ae7769345714fad28 --- /dev/null +++ b/soup/full20/parents/low/shard_04/denovo102_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 18 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 19 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 20 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 21 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 22 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 27 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 28 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 29 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 34 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 35 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 36 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 37 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 38 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 39 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 40 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 45 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 46 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 47 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 52 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 53 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 54 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 59 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 60 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 61 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 62 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 63 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 68 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 69 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 70 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 71 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 72 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 81 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 82 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 83 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 84 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 85 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 90 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 91 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 96 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 97 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 98 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 99 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 100 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 105 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 106 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 107 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 108 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 109 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 110 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 111 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 116 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 117 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 118 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 123 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 124 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 125 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 130 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 131 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 132 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 133 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 134 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 139 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 140 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 141 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 142 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 143 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 144 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 145 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 146 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 147 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 152 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 153 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 154 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 159 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 160 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 161 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 166 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 167 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 168 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 177 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 178 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 179 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 180 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 181 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 182 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 183 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 184 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 189 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 194 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 195 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 196 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 197 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 198 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 203 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 204 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 205 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 210 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 211 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 212 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 213 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 214 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 219 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 220 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 221 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 226 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 227 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 228 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 233 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 234 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 235 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 240 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 241 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 242 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 243 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 244 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 245 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 246 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 247 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 248 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 249 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 250 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 251 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 252 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 253 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 254 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 255 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 260 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 261 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 262 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 263 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 264 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 269 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 274 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 275 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 276 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 277 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 278 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 279 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 280 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 285 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 286 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 287 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 292 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 293 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 294 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 295 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 296 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 297 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 298 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 303 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 304 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 305 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 306 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 307 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 308 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 309 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 314 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 315 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 316 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 317 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 318 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 319 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 320 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 321 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 322 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 323 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 324 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 325 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 326 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 327 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 328 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 329 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 330 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 331 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 332 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 333 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 334 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 335 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 336 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 337 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 338 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 339 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 340 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 341 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 342 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 343 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 344 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 345 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 346 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 347 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 348 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 349 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 350 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 351 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 352 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 353 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 354 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 355 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 360 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 361 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 362 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 375 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 376 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 377 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 378 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 379 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 380 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 381 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 386 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 387 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 388 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 389 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 390 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 391 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 392 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 393 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 394 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 395 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 400 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 401 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 402 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 403 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 404 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 405 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 406 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 411 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 412 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 413 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 414 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 415 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 416 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 417 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 418 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 419 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 420 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 421 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 422 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 427 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 428 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 429 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 430 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 431 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 432 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 433 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 434 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 435 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 436 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 437 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 438 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 439 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 440 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 441 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 442 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 443 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 444 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 445 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 450 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 451 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 452 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 453 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 454 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 459 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 460 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 461 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 466 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 467 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 468 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 473 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 474 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 475 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 476 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 477 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 478 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 479 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 480 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 481 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 482 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 483 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 484 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 485 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 486 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 487 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 488 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 489 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 494 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 495 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 496 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 497 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 498 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 499 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 500 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 501 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 502 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 515 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 516 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 517 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 518 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 519 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 524 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 525 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 526 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 527 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 528 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 533 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 534 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 535 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 536 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 537 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 538 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 539 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 540 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 541 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 542 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 543 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 548 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 549 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 550 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 551 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 552 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 553 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 554 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 555 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 556 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 557 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 558 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 559 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 564 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 565 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 566 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 567 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 568 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 569 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 570 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 575 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 576 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 577 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 581 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 582 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 583 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 584 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 585 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/low/shard_04/denovo128_s20.cif b/soup/full20/parents/low/shard_04/denovo128_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f7994f3a956bfa51c3e62416b27cf7ce6782fff1 --- /dev/null +++ b/soup/full20/parents/low/shard_04/denovo128_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 12 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 13 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 14 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 15 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 16 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 17 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 18 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 27 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 28 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 29 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 30 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 35 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 36 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 41 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 42 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 43 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 48 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 49 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 50 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 51 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 52 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 53 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 54 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 59 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 60 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 61 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 66 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 67 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 68 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 69 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 70 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 75 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 76 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 77 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 78 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 79 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 80 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 81 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 86 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 87 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 88 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 89 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 90 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 91 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 92 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 93 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 94 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 95 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 96 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 97 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 98 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 99 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 100 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 101 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 102 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 103 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 104 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 105 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 106 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 107 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 112 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 113 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 114 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 115 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 116 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 117 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 118 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 119 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 120 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 125 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 126 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 127 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 128 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 129 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 134 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 135 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 136 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 137 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 138 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 139 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 140 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 141 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 142 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 143 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 144 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 149 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 150 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 151 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 152 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 157 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 158 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 159 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 160 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 161 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 162 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 163 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 168 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 169 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 174 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 175 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 176 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 181 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 182 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 183 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 184 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 185 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 186 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 187 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 192 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 193 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 194 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 195 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 196 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 197 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 198 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 203 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 204 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 205 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 206 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 207 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 208 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 209 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 210 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 211 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 212 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 213 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 214 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 215 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 216 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 217 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 218 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 219 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 220 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 221 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 222 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 223 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 224 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 225 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 226 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 227 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 228 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 229 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 230 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 231 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 232 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 233 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 234 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 235 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 236 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 237 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 238 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 239 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 240 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 241 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 242 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 243 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 244 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 245 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 246 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 247 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 248 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 249 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 250 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 251 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 252 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 253 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 254 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 255 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 256 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 257 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 258 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 259 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 260 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 261 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 262 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 263 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 264 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 265 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 266 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 267 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 268 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 269 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 270 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 271 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 272 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 273 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 274 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 275 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 276 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 277 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 278 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 279 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 284 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 285 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 286 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 287 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 288 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 289 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 290 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 291 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 292 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 293 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 294 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 295 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 296 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 297 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 298 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 299 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 300 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 301 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 302 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 303 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 304 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 305 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 306 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 307 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 308 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 309 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 310 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 311 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 312 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 313 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 314 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 315 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 316 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 317 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 318 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 319 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 320 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 321 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 322 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 323 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 324 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 325 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 326 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 327 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 328 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 329 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 330 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 331 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 332 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 333 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 334 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 335 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 336 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 337 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 338 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 339 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 340 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 341 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 342 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 343 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 344 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 345 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 346 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 347 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 348 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 349 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 350 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 351 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 352 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 353 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 354 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 355 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 356 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 357 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 358 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 359 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 360 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 361 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 362 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 367 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 368 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 369 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 370 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 371 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 372 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 373 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 374 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 375 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 376 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 377 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 378 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 379 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 380 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 381 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 382 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 383 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 384 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 385 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 386 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 387 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 388 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 389 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 390 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 391 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 392 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 393 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 394 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 395 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 396 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 397 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 398 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 399 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 400 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 401 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 402 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 403 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 404 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 405 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 406 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 411 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 412 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 413 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 414 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 415 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 416 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 417 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 418 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 419 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 420 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 421 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 422 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 423 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 424 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 425 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 426 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 427 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 428 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 429 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 430 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 431 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 432 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 433 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 434 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 435 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 436 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 437 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 438 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 439 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 440 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 441 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 442 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 443 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 444 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 445 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 446 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 447 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 448 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 449 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 450 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 451 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 452 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 453 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 454 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 455 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 456 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 457 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 458 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 459 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 460 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 461 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 462 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 463 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 464 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 465 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 466 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 467 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 468 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 469 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 470 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 471 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 476 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 477 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 478 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 479 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 480 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 481 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 482 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 483 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 484 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 485 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 486 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 487 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 488 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 489 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 494 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 495 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 496 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 497 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 498 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 499 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 500 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 501 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 502 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 503 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 504 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 505 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 506 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 507 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 508 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 509 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 510 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 511 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 516 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 517 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 518 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 519 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 520 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 521 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 522 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 523 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 524 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 525 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 526 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 527 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 528 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 529 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 530 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 531 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 532 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 533 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 534 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 535 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 536 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 537 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 538 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 539 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 540 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 541 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 542 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 547 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 548 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 549 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 554 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 555 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 556 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 557 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 558 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 559 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 560 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 561 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 562 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 563 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 564 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 565 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 566 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 567 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 568 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 569 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 570 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 571 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 572 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 573 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 574 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 575 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 576 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 577 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 578 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 579 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 580 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 581 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 586 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 587 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 588 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 589 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 590 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 591 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 592 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 593 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 594 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 595 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 596 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/low/shard_04/denovo172_s20.cif b/soup/full20/parents/low/shard_04/denovo172_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..927a393399de739be9b649df93dcd29f895a888a --- /dev/null +++ b/soup/full20/parents/low/shard_04/denovo172_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 22 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 23 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 24 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 25 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 26 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 31 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 32 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 33 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 38 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 39 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 40 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 45 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 46 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 47 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 56 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 61 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 62 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 63 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 64 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 65 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 66 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 67 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 72 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 77 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 78 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 79 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 80 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 81 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 86 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 87 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 88 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 89 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 98 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 99 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 100 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 105 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 110 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 111 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 112 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 117 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 118 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 119 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 120 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 125 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 126 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 131 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 132 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 133 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 138 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 143 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 144 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 145 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 150 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 151 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 156 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 161 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 162 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 163 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 164 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 165 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 170 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 171 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 172 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 173 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 174 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 175 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 176 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 177 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 178 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 179 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 180 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 181 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 182 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 183 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 184 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 185 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 186 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 187 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 188 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 189 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 190 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 191 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 192 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 193 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 194 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 195 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 196 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 197 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 198 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 199 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 200 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 205 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 206 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 207 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 212 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 213 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 214 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 215 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 216 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 217 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 218 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 223 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 224 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 225 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 226 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 227 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 228 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 229 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 230 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 231 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 232 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 233 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 234 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 235 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 236 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 237 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 238 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 239 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 240 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 241 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 242 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 243 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 244 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 249 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 250 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 251 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 252 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 253 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 258 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 259 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 260 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 265 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 266 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 267 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 272 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 273 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 274 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 275 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 276 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 281 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 282 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 283 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 288 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 289 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 290 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 291 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 296 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 297 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 298 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 299 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 300 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 301 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 302 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 303 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 304 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 305 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 306 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 307 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 308 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 309 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 310 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 311 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 316 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 317 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 318 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 323 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 324 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 325 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 326 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 327 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 328 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 329 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 330 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 331 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 332 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 333 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 334 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 335 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 336 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 337 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 338 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 339 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 340 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 341 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 342 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 343 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 344 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 345 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 350 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 351 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 352 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 353 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 358 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 359 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 360 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 361 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 362 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 363 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 364 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 369 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 370 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 371 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 372 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 373 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 378 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 379 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 380 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 381 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 382 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 383 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 384 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 385 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 386 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 387 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 388 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 389 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 390 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 391 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 392 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 393 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 394 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 395 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 396 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 397 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 398 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 399 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 400 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 401 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 402 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 403 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 404 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 405 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 406 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 407 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 408 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 409 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 410 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 411 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 412 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 413 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 414 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 415 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 416 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 417 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 418 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 419 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 420 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 421 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 422 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 423 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 424 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 425 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 426 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 427 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 428 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 429 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 430 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 431 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 432 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 433 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 434 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 435 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 436 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 437 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 438 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 443 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 444 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 445 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 450 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 451 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 452 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 453 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 454 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 459 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 460 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 461 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 466 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 467 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 468 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 469 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 470 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 471 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 472 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 473 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 474 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 475 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 476 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 477 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 478 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 479 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 480 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 481 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 482 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 483 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 484 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 485 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 486 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 487 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 488 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 489 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 490 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 491 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 492 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 493 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 494 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 495 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 496 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 497 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 498 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 499 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 500 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 501 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 502 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 503 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 504 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 505 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 506 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 507 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 508 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 509 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 510 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 511 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 512 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 513 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 514 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 515 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 516 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 517 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 518 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 519 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 520 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 521 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 522 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 523 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 524 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 525 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 526 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 527 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 528 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 529 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 530 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 531 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 532 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 533 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 534 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 535 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 536 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 537 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 538 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 539 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 540 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 541 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 542 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 543 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 544 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 545 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 550 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 551 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 552 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 553 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 554 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 555 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 556 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 557 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 558 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 559 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 560 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 561 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 562 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 563 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 564 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 565 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 566 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 567 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 572 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 573 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 574 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 579 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 580 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 581 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 582 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 583 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 584 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 589 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 590 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 591 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 592 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 593 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 594 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 595 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 596 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 597 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 598 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/low/shard_04/denovo175_s20.cif b/soup/full20/parents/low/shard_04/denovo175_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0acb380708b3f4b859eb93e070d009704ea7e321 --- /dev/null +++ b/soup/full20/parents/low/shard_04/denovo175_s20.cif @@ -0,0 +1,576 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 22 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 23 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 24 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 25 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 26 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 31 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 32 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 33 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 38 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 39 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 40 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 45 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 46 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 47 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 52 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 53 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 54 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 55 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 56 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 57 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 58 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 59 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 60 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 65 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 66 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 67 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 72 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 73 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 74 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 83 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 84 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 85 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 86 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 87 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 88 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 89 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 90 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 91 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 92 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 93 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 98 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 99 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 100 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 101 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 102 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 107 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 108 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 109 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 110 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 111 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 116 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 117 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 118 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 119 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 120 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 125 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 126 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 127 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 132 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 133 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 134 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 135 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 136 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 141 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 142 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 143 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 148 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 149 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 150 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 155 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 156 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 157 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 158 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 167 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 168 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 169 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 174 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 175 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 176 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 177 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 178 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 183 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 184 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 189 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 190 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 191 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 192 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 193 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 198 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 199 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 200 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 201 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 202 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 203 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 204 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 205 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 206 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 211 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 212 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 213 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 214 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 215 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 216 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 217 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 218 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 219 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 220 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 221 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 222 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 223 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 224 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 225 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 226 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 227 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 228 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 229 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 230 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 231 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 232 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 237 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 238 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 239 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 244 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 245 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 246 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 251 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 252 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 257 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 258 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 259 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 264 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 265 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 266 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 271 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 272 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 273 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 278 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 279 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 280 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 281 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 282 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 283 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 284 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 285 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 286 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 287 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 288 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 293 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 294 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 295 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 296 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 297 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 298 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 299 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 304 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 305 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 310 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 311 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 312 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 313 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 314 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 323 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 324 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 325 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 326 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 327 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 332 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 333 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 334 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 335 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 336 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 337 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 338 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 339 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 340 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 341 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 342 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 343 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 344 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 345 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 350 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 351 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 352 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 353 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 354 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 355 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 356 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 357 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 358 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 359 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 360 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 361 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 362 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 363 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 364 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 365 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 366 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 367 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 368 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 369 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 370 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 371 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 372 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 373 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 374 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 375 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 376 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 377 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 378 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 379 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 380 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 381 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 382 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 383 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 384 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 385 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 386 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 387 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 388 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 389 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 390 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 391 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 392 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 397 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 402 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 403 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 404 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 405 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 406 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 407 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 408 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 409 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 410 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 411 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 412 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 413 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 414 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 415 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 416 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 417 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 418 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 419 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 420 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 421 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 422 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 423 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 424 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 425 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 426 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 427 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 428 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 429 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 434 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 435 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 436 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 437 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 438 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 443 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 444 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 449 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 450 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 451 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 452 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 453 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 454 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 455 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 456 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 457 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 458 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 459 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 460 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 461 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 462 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 463 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 464 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 465 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 466 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 467 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 468 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 469 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 470 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 471 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 472 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 473 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 474 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 475 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 476 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 477 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 478 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 479 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 480 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 481 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 482 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 483 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 484 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 485 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 486 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 487 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 488 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 489 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 494 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 495 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 496 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 497 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 498 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 499 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 500 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 501 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 502 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 503 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 504 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 505 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 506 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 507 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 508 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 509 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 510 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 511 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 512 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 513 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 514 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 519 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 524 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 525 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 526 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 527 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 528 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 529 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 530 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 531 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 532 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 533 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 534 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 535 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 536 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 537 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 538 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 543 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 544 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 545 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 546 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 547 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 548 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 549 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 550 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 551 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 552 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 553 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 554 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 555 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 556 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 557 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 558 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 559 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 560 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_04/denovo176_s20.cif b/soup/full20/parents/low/shard_04/denovo176_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4c0dbe2975b6ac340153e46fc1af6c0cb4cc9cf5 --- /dev/null +++ b/soup/full20/parents/low/shard_04/denovo176_s20.cif @@ -0,0 +1,567 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 19 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 20 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 21 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 26 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 27 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 28 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 33 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 34 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 35 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 36 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 37 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 38 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 39 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 44 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 45 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 46 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 47 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 56 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 57 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 62 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 63 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 64 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 69 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 70 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 71 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 72 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 77 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 78 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 79 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 80 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 81 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 86 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 87 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 96 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 97 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 98 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 103 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 104 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 105 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 106 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 111 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 116 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 117 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 118 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 119 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 120 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 121 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 122 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 123 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 124 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 125 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 126 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 127 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 128 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 129 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 130 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 131 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 132 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 133 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 138 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 143 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 144 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 145 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 146 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 147 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 148 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 149 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 154 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 155 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 156 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 165 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 170 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 175 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 176 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 177 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 178 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 179 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 180 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 181 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 182 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 183 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 184 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 185 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 186 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 187 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 188 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 189 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 190 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 191 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 192 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 193 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 194 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 195 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 196 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 197 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 198 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 199 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 200 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 201 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 202 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 203 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 204 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 205 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 206 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 207 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 208 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 209 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 210 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 211 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 212 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 213 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 214 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 215 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 216 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 217 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 218 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 219 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 220 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 221 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 222 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 223 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 224 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 225 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 226 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 227 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 228 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 229 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 230 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 231 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 232 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 233 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 234 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 235 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 236 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 237 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 238 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 239 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 240 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 241 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 242 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 243 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 244 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 245 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 246 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 247 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 248 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 249 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 250 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 251 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 252 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 253 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 254 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 255 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 256 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 257 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 258 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 259 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 260 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 261 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 262 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 263 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 264 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 265 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 266 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 267 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 268 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 269 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 270 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 271 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 272 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 273 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 274 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 275 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 276 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 277 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 278 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 279 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 280 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 281 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 282 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 283 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 284 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 285 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 286 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 287 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 288 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 289 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 290 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 291 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 292 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 293 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 294 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 295 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 296 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 297 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 298 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 299 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 300 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 301 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 302 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 303 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 304 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 305 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 306 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 307 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 308 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 309 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 310 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 311 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 312 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 313 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 314 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 315 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 316 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 317 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 318 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 319 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 320 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 321 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 322 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 323 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 324 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 325 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 326 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 327 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 328 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 329 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 330 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 331 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 332 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 333 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 334 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 335 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 336 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 337 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 338 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 339 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 340 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 341 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 342 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 343 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 344 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 345 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 346 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 347 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 348 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 349 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 350 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 351 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 352 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 353 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 354 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 355 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 356 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 357 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 358 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 359 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 360 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 361 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 362 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 363 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 364 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 365 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 366 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 367 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 368 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 369 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 370 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 371 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 372 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 373 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 374 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 375 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 376 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 377 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 378 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 379 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 380 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 381 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 382 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 383 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 384 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 385 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 386 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 387 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 388 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 389 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 390 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 391 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 392 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 393 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 394 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 395 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 396 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 397 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 398 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 399 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 400 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 401 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 402 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 403 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 404 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 405 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 406 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 407 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 408 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 409 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 410 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 411 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 412 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 413 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 414 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 415 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 416 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 417 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 418 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 419 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 420 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 421 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 422 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 423 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 424 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 425 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 426 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 427 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 428 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 429 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 430 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 431 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 432 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 433 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 434 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 435 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 436 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 437 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 438 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 439 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 440 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 441 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 442 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 443 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 444 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 445 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 446 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 447 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 448 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 449 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 450 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 451 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 452 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 453 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 454 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 455 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 456 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 457 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 458 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 459 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 460 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 461 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 462 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 463 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 464 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 465 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 466 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 467 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 468 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 469 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 470 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 471 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 472 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 473 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 474 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 475 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 476 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 477 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 478 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 479 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 480 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 481 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 482 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 483 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 484 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 485 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 486 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 487 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 488 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 489 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 490 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 491 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 492 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 493 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 494 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 495 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 496 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 497 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 498 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 499 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 500 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 501 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 502 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 503 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 504 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 505 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 506 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 507 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 508 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 509 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 510 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 511 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 512 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 513 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 514 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 515 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 516 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 517 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 518 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 519 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 520 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 521 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 522 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 523 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 524 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 525 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 526 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 527 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 528 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 529 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 530 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 531 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 532 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 533 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 534 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 535 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 536 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 537 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 538 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 539 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 540 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 541 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 542 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 543 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 544 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 545 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 546 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 547 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 548 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 549 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 550 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 551 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_04/denovo34_s20.cif b/soup/full20/parents/low/shard_04/denovo34_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b327b910498419a1d93226d460351fc505fa66eb --- /dev/null +++ b/soup/full20/parents/low/shard_04/denovo34_s20.cif @@ -0,0 +1,603 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 15 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 16 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 17 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 18 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 19 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 24 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 25 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 30 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 31 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 32 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 33 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 34 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 39 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 40 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 41 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 46 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 47 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 52 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 53 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 54 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 55 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 56 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 57 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 58 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 59 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 60 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 61 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 62 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 63 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 64 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 69 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 70 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 71 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 72 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 73 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 74 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 75 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 84 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 85 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 86 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 87 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 88 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 89 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 90 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 95 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 100 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 101 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 102 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 103 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 104 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 105 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 106 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 107 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 108 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 109 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 110 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 111 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 112 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 113 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 118 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 119 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 120 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 121 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 122 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 123 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 124 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 125 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 126 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 127 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 128 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 129 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 130 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 131 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 132 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 133 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 134 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 135 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 136 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 137 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 138 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 139 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 140 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 141 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 142 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 147 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 148 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 149 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 150 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 151 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 156 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 157 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 158 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 159 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 160 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 161 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 162 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 163 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 164 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 165 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 166 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 167 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 172 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 173 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 174 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 175 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 176 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 181 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 182 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 183 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 188 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 189 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 190 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 195 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 196 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 197 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 202 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 203 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 204 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 205 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 206 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 207 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 208 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 209 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 210 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 211 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 212 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 213 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 214 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 215 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 216 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 217 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 218 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 219 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 220 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 225 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 226 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 227 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 228 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 233 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 234 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 239 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 240 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 241 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 242 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 247 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 248 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 249 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 250 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 251 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 252 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 253 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 258 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 259 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 260 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 265 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 266 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 267 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 268 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 269 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 270 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 271 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 272 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 273 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 274 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 275 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 276 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 277 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 278 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 279 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 280 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 281 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 282 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 283 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 288 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 289 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 290 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 291 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 296 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 297 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 298 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 299 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 300 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 301 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 302 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 303 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 304 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 305 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 306 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 307 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 308 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 309 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 310 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 311 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 312 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 317 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 322 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 323 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 324 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 325 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 326 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 327 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 328 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 329 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 330 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 331 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 332 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 333 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 334 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 335 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 336 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 337 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 342 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 343 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 344 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 345 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 346 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 347 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 348 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 349 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 350 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 355 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 356 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 357 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 362 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 367 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 368 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 369 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 370 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 371 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 372 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 373 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 374 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 375 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 376 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 377 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 378 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 379 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 380 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 381 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 382 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 383 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 384 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 393 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 394 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 395 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 396 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 397 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 398 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 399 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 404 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 405 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 406 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 411 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 416 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 417 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 418 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 419 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 420 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 425 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 426 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 431 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 432 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 433 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 434 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 435 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 436 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 437 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 438 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 439 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 440 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 441 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 442 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 443 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 444 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 445 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 446 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 451 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 452 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 453 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 454 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 455 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 456 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 457 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 458 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 459 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 460 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 465 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 466 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 467 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 468 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 469 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 470 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 471 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 472 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 473 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 474 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 475 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 476 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 477 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 482 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 483 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 484 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 485 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 486 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 491 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 492 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 497 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 498 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 499 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 500 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 501 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 506 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 507 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 508 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 509 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 510 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 511 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 512 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 513 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 514 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 519 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 520 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 521 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 522 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 527 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 528 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 529 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 530 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 535 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 536 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 537 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 542 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 543 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 544 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 545 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 546 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 547 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 548 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 549 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 550 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 555 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 556 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 557 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 558 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 559 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 560 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 561 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 562 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 563 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 564 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 565 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 566 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 567 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 568 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 569 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 570 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 571 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 572 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 573 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 574 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 575 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 576 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 577 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 578 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 579 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 580 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 581 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 582 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 583 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 584 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 585 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 586 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 587 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/low/shard_04/denovo49_s20.cif b/soup/full20/parents/low/shard_04/denovo49_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..13f3bcac7b70a19e876e48c028ba39b199796dc7 --- /dev/null +++ b/soup/full20/parents/low/shard_04/denovo49_s20.cif @@ -0,0 +1,607 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 18 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 19 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 20 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 21 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 22 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 23 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 24 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 29 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 30 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 35 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 36 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 37 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 38 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 39 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 44 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 45 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 46 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 51 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 52 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 53 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 54 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 55 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 56 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 57 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 62 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 63 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 64 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 69 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 70 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 71 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 72 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 73 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 78 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 79 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 80 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 81 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 86 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 87 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 88 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 89 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 90 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 95 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 96 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 97 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 98 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 99 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 104 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 105 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 106 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 107 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 108 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 109 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 118 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 119 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 124 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 125 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 130 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 135 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 136 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 137 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 142 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 143 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 144 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 145 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 146 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 147 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 148 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 149 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 150 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 151 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 152 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 153 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 158 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 159 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 160 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 161 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 162 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 163 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 164 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 169 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 170 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 171 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 176 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 177 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 178 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 179 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 180 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 181 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 182 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 183 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 184 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 185 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 186 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 191 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 192 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 193 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 194 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 195 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 196 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 197 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 198 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 199 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 200 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 201 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 202 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 203 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 204 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 205 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 206 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 207 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 208 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 209 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 210 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 211 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 212 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 213 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 214 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 215 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 220 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 221 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 222 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 223 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 224 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 229 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 230 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 231 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 232 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 233 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 234 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 239 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 240 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 245 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 246 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 247 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 248 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 249 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 254 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 259 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 260 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 261 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 262 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 263 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 268 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 269 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 270 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 275 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 276 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 281 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 282 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 283 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 284 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 285 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 286 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 287 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 288 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 289 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 290 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 295 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 296 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 297 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 298 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 299 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 300 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 301 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 306 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 307 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 308 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 309 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 310 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 311 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 312 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 313 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 314 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 315 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 320 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 321 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 322 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 327 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 332 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 333 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 334 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 335 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 336 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 337 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 338 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 339 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 340 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 341 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 342 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 343 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 344 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 345 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 350 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 351 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 352 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 353 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 354 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 355 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 356 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 357 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 358 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 359 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 360 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 361 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 362 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 363 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 364 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 369 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 370 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 371 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 372 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 373 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 374 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 375 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 376 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 377 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 378 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 379 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 380 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 381 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 382 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 383 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 384 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 385 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 386 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 387 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 388 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 389 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 390 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 391 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 392 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 393 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 394 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 395 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 396 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 401 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 402 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 403 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 412 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 413 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 414 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 415 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 416 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 417 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 418 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 427 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 428 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 433 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 434 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 435 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 436 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 437 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 438 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 439 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 440 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 441 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 442 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 443 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 444 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 445 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 446 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 447 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 448 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 453 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 454 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 455 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 456 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 457 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 458 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 459 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 460 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 461 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 462 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 463 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 464 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 465 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 466 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 467 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 468 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 469 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 470 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 471 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 472 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 473 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 474 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 475 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 476 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 477 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 482 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 483 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 484 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 489 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 490 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 491 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 492 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 501 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 502 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 503 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 504 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 505 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 506 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 507 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 508 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 509 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 510 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 511 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 512 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 513 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 514 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 515 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 516 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 517 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 518 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 519 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 524 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 525 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 526 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 527 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 528 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 529 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 530 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 531 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 532 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 533 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 534 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 535 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 536 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 537 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 538 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 539 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 540 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 541 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 542 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 543 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 544 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 545 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 546 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 547 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 548 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 549 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 550 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 551 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 552 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 553 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 554 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 555 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 556 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 557 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 558 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 559 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 560 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 561 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 562 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 563 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 564 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 565 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 566 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 567 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 568 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 569 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 570 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 571 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 572 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 573 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 574 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 575 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 576 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 577 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 578 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 579 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 580 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 581 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 582 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 583 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 584 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 585 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 586 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 587 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 588 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 589 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 590 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 591 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_04/denovo65_s20.cif b/soup/full20/parents/low/shard_04/denovo65_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..09f26b159f263df13919ba62843ade5b3e69ad0e --- /dev/null +++ b/soup/full20/parents/low/shard_04/denovo65_s20.cif @@ -0,0 +1,600 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 17 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 18 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 19 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 24 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 25 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 26 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 27 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 28 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 29 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 30 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 31 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 32 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 33 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 34 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 35 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 36 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 37 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 42 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 43 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 44 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 45 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 46 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 47 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 48 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 49 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 50 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 51 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 52 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 53 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 54 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 59 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 60 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 61 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 62 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 63 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 64 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 65 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 66 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 67 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 68 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 69 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 74 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 75 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 76 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 81 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 82 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 83 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 84 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 93 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 94 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 95 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 96 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 97 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 98 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 99 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 104 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 105 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 106 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 107 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 116 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 117 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 118 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 123 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 124 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 125 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 126 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 127 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 132 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 133 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 138 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 139 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 140 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 141 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 142 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 147 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 148 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 149 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 154 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 155 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 156 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 157 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 158 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 163 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 164 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 169 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 170 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 171 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 172 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 173 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 174 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 175 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 176 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 177 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 178 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 179 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 180 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 181 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 182 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 183 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 184 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 185 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 186 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 187 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 188 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 189 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 190 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 191 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 192 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 193 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 194 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 195 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 196 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 197 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 198 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 199 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 200 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 201 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 206 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 207 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 208 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 209 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 210 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 211 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 212 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 213 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 214 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 215 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 216 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 217 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 218 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 219 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 220 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 221 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 222 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 223 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 224 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 225 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 226 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 227 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 228 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 229 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 230 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 231 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 232 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 233 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 234 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 235 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 236 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 237 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 238 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 239 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 240 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 241 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 242 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 243 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 244 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 245 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 246 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 247 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 248 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 249 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 250 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 251 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 252 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 253 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 254 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 255 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 256 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 257 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 258 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 259 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 260 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 261 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 262 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 263 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 264 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 265 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 266 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 267 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 268 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 269 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 270 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 271 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 272 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 273 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 274 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 275 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 276 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 277 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 278 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 279 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 280 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 285 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 286 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 287 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 288 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 289 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 290 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 291 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 296 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 297 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 298 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 299 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 300 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 305 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 306 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 307 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 308 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 309 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 310 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 311 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 316 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 317 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 318 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 319 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 320 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 321 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 322 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 323 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 328 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 329 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 330 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 335 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 336 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 337 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 338 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 339 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 340 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 341 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 342 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 343 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 344 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 345 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 346 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 347 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 348 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 349 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 350 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 351 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 352 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 353 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 354 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 355 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 356 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 357 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 358 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 359 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 360 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 361 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 362 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 363 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 364 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 369 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 374 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 375 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 376 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 381 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 382 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 383 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 388 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 389 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 390 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 395 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 396 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 397 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 398 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 399 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 400 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 401 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 406 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 407 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 408 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 409 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 410 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 411 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 412 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 413 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 414 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 415 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 416 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 417 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 418 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 423 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 424 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 433 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 434 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 439 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 440 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 441 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 442 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 447 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 448 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 449 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 450 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 451 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 452 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 453 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 454 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 455 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 456 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 457 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 458 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 459 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 460 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 461 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 462 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 463 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 464 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 465 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 466 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 467 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 472 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 473 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 474 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 475 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 476 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 477 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 478 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 479 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 480 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 481 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 482 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 483 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 484 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 485 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 486 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 487 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 488 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 489 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 490 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 491 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 492 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 493 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 494 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 495 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 496 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 497 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 498 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 499 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 500 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 501 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 502 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 503 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 504 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 505 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 506 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 507 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 508 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 509 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 510 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 511 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 512 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 513 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 518 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 519 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 520 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 521 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 522 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 523 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 524 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 525 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 530 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 531 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 532 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 533 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 534 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 539 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 540 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 541 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 542 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 543 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 544 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 545 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 546 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 547 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 548 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 549 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 550 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 551 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 552 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 553 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 554 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 555 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 556 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 557 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 558 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 559 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 560 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 561 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 562 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 563 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 564 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 565 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 570 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 571 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 572 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 573 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 574 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 579 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 580 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 581 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 582 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 583 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 584 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/low/shard_04/denovo88_s20.cif b/soup/full20/parents/low/shard_04/denovo88_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ea2c85ddc37abfc5005a294a6727f7fd3446f13f --- /dev/null +++ b/soup/full20/parents/low/shard_04/denovo88_s20.cif @@ -0,0 +1,591 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 13 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 14 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 15 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 16 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 17 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 22 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 23 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 24 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 25 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 30 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 31 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 32 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 33 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 38 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 39 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 40 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 45 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 50 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 51 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 52 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 53 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 54 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 59 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 60 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 61 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 66 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 67 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 68 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 73 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 82 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 83 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 88 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 89 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 90 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 91 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 92 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 97 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 98 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 99 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 100 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 101 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 106 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 107 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 108 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 113 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 114 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 115 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 116 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 117 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 118 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 119 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 120 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 121 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 126 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 127 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 132 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 133 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 134 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 139 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 140 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 141 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 142 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 143 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 144 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 145 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 154 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 155 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 156 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 157 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 162 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 163 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 164 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 165 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 166 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 167 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 168 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 173 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 174 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 179 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 180 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 181 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 186 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 187 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 188 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 193 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 194 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 195 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 200 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 201 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 202 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 203 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 204 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 205 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 206 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 207 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 212 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 213 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 214 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 215 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 216 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 221 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 222 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 223 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 224 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 225 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 230 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 231 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 232 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 233 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 238 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 239 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 240 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 241 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 242 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 243 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 244 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 245 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 250 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 251 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 252 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 253 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 254 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 259 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 260 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 261 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 262 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 263 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 268 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 269 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 270 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 279 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 280 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 281 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 282 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 283 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 284 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 285 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 294 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 295 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 296 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 301 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 302 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 303 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 304 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 305 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 310 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 311 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 316 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 317 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 318 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 319 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 320 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 325 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 326 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 327 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 332 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 333 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 338 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 339 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 340 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 341 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 342 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 343 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 344 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 345 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 350 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 351 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 352 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 353 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 354 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 355 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 356 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 357 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 358 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 359 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 360 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 361 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 362 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 363 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 364 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 365 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 366 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 367 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 368 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 369 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 370 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 371 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 372 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 373 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 374 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 375 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 376 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 377 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 378 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 379 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 384 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 385 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 386 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 387 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 388 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 389 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 390 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 395 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 396 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 397 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 398 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 399 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 400 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 401 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 402 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 403 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 404 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 405 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 406 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 411 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 416 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 417 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 422 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 423 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 424 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 429 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 430 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 431 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 436 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 437 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 438 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 439 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 440 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 441 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 442 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 443 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 444 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 445 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 446 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 447 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 448 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 449 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 450 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 451 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 452 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 453 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 454 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 455 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 456 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 461 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 462 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 463 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 464 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 465 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 466 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 467 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 468 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 477 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 478 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 479 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 480 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 481 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 482 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 483 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 484 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 485 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 486 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 487 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 488 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 489 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 490 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 491 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 492 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 493 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 494 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 499 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 500 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 501 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 502 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 507 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 508 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 509 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 514 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 515 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 516 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 517 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 518 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 519 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 520 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 521 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 522 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 523 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 524 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 525 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 526 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 527 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 528 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 529 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 530 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 531 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 532 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 533 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 534 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 539 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 540 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 541 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 542 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 543 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 544 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 545 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 546 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 547 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 548 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 549 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 554 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 555 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 556 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 561 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 562 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 563 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 564 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 565 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 566 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 567 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 568 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 569 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 570 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 571 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 572 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 573 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 574 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 575 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/low/shard_04/denovo90_s20.cif b/soup/full20/parents/low/shard_04/denovo90_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0c58812b90f3d1dd6a97c9215a52d69532d3ed89 --- /dev/null +++ b/soup/full20/parents/low/shard_04/denovo90_s20.cif @@ -0,0 +1,570 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 13 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 14 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 15 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 16 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 17 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 18 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 19 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 24 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 25 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 26 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 31 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 32 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 33 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 34 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 39 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 40 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 41 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 46 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 47 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 48 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 57 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 58 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 63 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 64 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 65 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 66 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 71 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 72 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 73 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 74 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 79 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 80 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 81 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 86 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 87 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 88 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 93 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 94 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 95 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 96 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 97 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 102 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 107 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 108 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 109 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 114 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 115 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 116 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 117 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 118 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 123 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 124 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 125 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 126 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 127 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 128 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 129 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 130 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 135 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 136 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 137 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 142 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 143 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 144 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 145 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 146 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 147 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 148 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 149 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 154 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 159 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 160 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 161 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 162 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 163 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 164 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 165 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 170 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 175 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 180 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 181 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 182 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 183 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 184 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 185 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 186 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 187 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 188 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 189 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 190 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 191 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 192 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 193 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 194 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 195 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 196 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 197 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 198 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 199 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 200 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 201 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 202 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 203 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 204 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 205 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 206 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 207 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 208 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 209 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 210 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 211 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 212 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 213 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 214 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 215 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 216 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 217 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 218 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 219 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 220 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 221 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 222 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 223 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 224 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 225 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 226 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 227 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 228 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 229 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 230 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 231 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 232 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 233 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 234 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 235 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 236 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 237 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 238 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 239 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 240 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 241 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 246 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 247 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 248 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 249 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 250 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 251 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 252 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 253 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 254 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 255 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 256 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 257 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 258 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 259 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 260 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 261 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 262 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 263 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 264 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 265 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 266 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 267 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 268 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 269 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 270 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 271 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 272 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 273 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 274 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 275 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 276 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 277 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 278 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 279 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 280 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 281 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 282 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 283 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 284 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 285 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 290 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 291 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 292 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 293 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 294 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 295 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 296 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 297 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 298 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 299 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 300 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 301 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 302 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 303 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 304 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 305 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 306 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 307 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 308 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 309 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 310 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 311 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 312 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 313 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 314 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 315 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 316 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 317 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 318 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 319 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 320 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 321 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 322 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 323 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 324 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 325 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 326 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 327 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 328 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 329 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 330 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 331 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 332 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 333 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 334 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 335 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 336 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 337 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 338 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 339 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 340 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 341 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 342 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 343 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 344 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 345 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 346 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 347 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 348 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 349 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 350 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 351 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 352 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 353 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 354 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 355 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 356 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 357 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 358 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 359 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 360 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 361 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 362 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 363 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 368 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 369 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 370 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 371 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 372 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 373 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 374 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 375 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 376 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 377 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 378 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 379 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 380 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 381 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 382 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 383 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 384 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 385 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 386 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 387 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 388 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 389 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 390 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 391 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 392 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 393 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 394 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 395 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 396 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 397 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 398 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 399 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 400 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 401 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 402 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 403 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 404 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 405 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 406 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 407 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 408 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 409 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 410 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 415 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 416 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 417 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 418 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 419 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 420 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 421 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 422 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 423 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 424 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 425 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 426 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 431 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 432 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 437 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 438 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 439 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 440 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 441 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 442 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 443 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 444 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 445 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 446 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 447 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 448 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 449 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 454 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 455 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 456 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 457 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 458 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 463 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 464 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 465 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 466 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 467 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 468 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 469 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 470 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 471 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 472 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 473 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 474 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 475 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 476 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 477 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 478 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 479 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 480 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 481 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 482 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 483 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 484 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 485 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 486 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 487 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 488 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 489 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 490 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 491 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 492 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 493 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 494 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 495 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 496 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 497 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 498 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 499 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 500 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 501 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 502 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 503 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 504 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 505 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 506 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 507 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 508 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 509 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 510 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 511 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 512 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 513 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 514 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 515 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 516 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 517 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 518 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 519 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 520 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 521 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 522 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 523 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 524 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 525 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 526 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 527 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 528 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 529 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 530 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 531 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 532 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 533 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 534 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 535 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 536 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 537 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 538 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 539 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 540 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 541 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 542 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 543 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 544 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 545 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 546 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 547 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 548 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 549 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 550 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 551 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 552 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 553 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 554 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/low/shard_05/denovo121_s20.cif b/soup/full20/parents/low/shard_05/denovo121_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..16cec7dfe959ce2ba86d6dda4729e4cef4891735 --- /dev/null +++ b/soup/full20/parents/low/shard_05/denovo121_s20.cif @@ -0,0 +1,606 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 19 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 20 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 21 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 22 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 23 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 28 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 29 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 30 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 31 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 32 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 37 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 38 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 39 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 44 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 45 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 46 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 47 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 48 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 49 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 50 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 55 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 56 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 57 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 58 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 59 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 64 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 65 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 66 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 71 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 72 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 73 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 78 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 79 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 80 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 81 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 82 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 91 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 92 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 93 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 98 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 99 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 100 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 101 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 106 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 107 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 108 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 109 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 110 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 111 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 112 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 117 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 118 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 119 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 120 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 121 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 122 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 123 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 124 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 133 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 134 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 135 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 140 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 141 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 142 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 143 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 148 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 149 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 154 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 155 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 156 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 157 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 158 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 163 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 164 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 165 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 170 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 171 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 172 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 173 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 174 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 179 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 180 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 181 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 186 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 187 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 188 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 189 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 190 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 191 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 192 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 193 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 194 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 195 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 196 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 197 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 202 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 203 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 204 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 205 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 206 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 207 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 208 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 209 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 214 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 215 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 220 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 221 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 230 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 231 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 236 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 241 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 242 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 243 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 248 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 249 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 250 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 251 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 252 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 253 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 254 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 259 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 264 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 265 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 266 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 267 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 268 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 269 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 270 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 275 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 276 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 277 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 282 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 283 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 284 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 285 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 286 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 287 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 288 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 293 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 294 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 295 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 296 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 297 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 298 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 299 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 300 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 301 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 302 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 303 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 304 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 305 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 306 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 307 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 312 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 313 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 314 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 315 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 320 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 321 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 326 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 327 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 328 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 329 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 330 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 335 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 336 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 337 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 338 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 339 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 344 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 345 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 346 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 351 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 352 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 353 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 354 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 355 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 356 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 357 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 362 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 363 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 364 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 369 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 370 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 375 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 376 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 377 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 378 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 379 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 380 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 381 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 382 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 383 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 384 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 389 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 390 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 395 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 396 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 397 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 398 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 399 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 400 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 401 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 402 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 403 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 404 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 409 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 410 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 411 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 416 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 417 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 418 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 423 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 424 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 429 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 430 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 431 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 436 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 437 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 438 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 439 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 440 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 441 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 442 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 447 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 448 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 449 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 450 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 451 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 452 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 453 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 454 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 455 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 456 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 457 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 458 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 459 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 460 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 461 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 462 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 463 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 464 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 465 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 466 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 467 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 468 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 469 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 470 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 471 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 472 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 473 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 474 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 475 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 476 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 477 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 478 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 479 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 480 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 481 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 482 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 483 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 484 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 485 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 486 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 491 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 492 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 493 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 498 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 499 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 500 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 501 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 506 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 507 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 508 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 509 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 510 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 511 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 512 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 513 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 514 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 515 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 516 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 517 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 518 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 519 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 520 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 521 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 522 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 523 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 524 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 525 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 526 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 527 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 528 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 529 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 534 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 535 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 536 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 541 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 542 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 543 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 544 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 545 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 546 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 547 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 548 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 549 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 550 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 551 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 552 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 553 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 554 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 555 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 556 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 557 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 558 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 559 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 560 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 561 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 562 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 563 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 564 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 565 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 566 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 567 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 568 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 569 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 570 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 571 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 572 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 573 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 574 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 575 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 576 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 577 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 578 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 583 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 584 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 585 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 589 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 590 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_05/denovo123_s20.cif b/soup/full20/parents/low/shard_05/denovo123_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e8995448374afab01677f16dab373c7486be6061 --- /dev/null +++ b/soup/full20/parents/low/shard_05/denovo123_s20.cif @@ -0,0 +1,585 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 15 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 16 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 27 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 28 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 29 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 34 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 35 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 40 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 41 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 42 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 43 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 48 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 49 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 50 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 55 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 56 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 57 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 58 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 59 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 68 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 69 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 70 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 71 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 72 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 77 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 78 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 79 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 80 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 81 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 86 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 87 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 88 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 93 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 94 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 95 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 100 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 101 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 102 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 103 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 104 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 109 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 110 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 115 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 116 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 121 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 122 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 123 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 124 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 125 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 126 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 127 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 132 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 133 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 134 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 139 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 140 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 141 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 142 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 143 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 148 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 149 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 150 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 155 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 156 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 157 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 162 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 163 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 164 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 165 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 166 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 171 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 172 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 173 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 174 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 175 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 176 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 177 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 178 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 179 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 180 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 181 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 186 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 187 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 188 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 189 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 194 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 195 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 196 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 197 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 198 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 199 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 200 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 201 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 202 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 203 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 204 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 209 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 210 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 211 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 212 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 213 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 214 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 215 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 216 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 217 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 222 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 223 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 224 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 225 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 226 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 227 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 228 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 229 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 230 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 231 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 232 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 233 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 234 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 235 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 236 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 237 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 238 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 239 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 240 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 241 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 242 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 243 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 244 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 245 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 246 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 247 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 248 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 249 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 250 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 251 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 252 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 253 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 254 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 255 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 256 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 257 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 258 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 259 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 260 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 261 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 266 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 267 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 268 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 269 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 270 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 271 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 272 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 273 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 274 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 275 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 276 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 277 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 278 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 279 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 280 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 281 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 282 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 283 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 284 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 285 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 286 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 287 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 288 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 289 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 290 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 291 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 292 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 293 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 294 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 295 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 296 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 301 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 302 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 303 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 304 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 305 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 306 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 307 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 308 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 309 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 310 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 311 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 312 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 313 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 314 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 315 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 316 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 317 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 318 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 319 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 320 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 321 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 322 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 323 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 324 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 325 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 326 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 327 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 328 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 329 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 330 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 331 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 332 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 333 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 334 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 335 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 336 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 337 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 338 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 339 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 340 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 341 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 342 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 343 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 344 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 345 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 346 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 347 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 348 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 349 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 350 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 351 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 352 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 353 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 354 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 355 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 356 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 357 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 358 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 359 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 360 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 361 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 362 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 363 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 364 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 365 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 366 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 367 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 368 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 369 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 370 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 375 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 376 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 377 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 378 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 379 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 380 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 381 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 382 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 383 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 384 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 385 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 386 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 387 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 388 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 389 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 390 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 391 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 392 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 393 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 394 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 395 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 396 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 397 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 402 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 407 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 408 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 409 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 410 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 411 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 412 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 413 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 414 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 415 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 416 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 417 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 418 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 419 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 420 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 421 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 422 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 423 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 424 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 425 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 426 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 427 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 428 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 429 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 430 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 431 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 432 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 433 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 434 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 435 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 436 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 437 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 438 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 439 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 440 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 441 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 442 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 443 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 444 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 445 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 446 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 451 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 452 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 453 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 454 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 455 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 456 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 457 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 458 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 459 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 460 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 461 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 462 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 463 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 464 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 465 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 466 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 471 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 472 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 473 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 474 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 475 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 480 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 481 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 482 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 483 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 484 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 485 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 486 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 487 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 492 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 493 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 494 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 499 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 500 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 501 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 502 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 507 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 508 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 509 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 510 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 511 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 512 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 513 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 514 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 515 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 516 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 517 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 518 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 523 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 524 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 525 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 526 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 527 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 528 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 529 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 530 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 531 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 532 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 533 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 534 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 535 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 536 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 537 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 538 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 539 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 540 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 541 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 542 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 543 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 548 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 549 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 550 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 551 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 556 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 557 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 558 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 559 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 560 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 561 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 562 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 563 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 564 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 565 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 566 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 567 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 568 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 569 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/low/shard_05/denovo126_s20.cif b/soup/full20/parents/low/shard_05/denovo126_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..272cb268f643d50a4983820be1c8d988d57f40c0 --- /dev/null +++ b/soup/full20/parents/low/shard_05/denovo126_s20.cif @@ -0,0 +1,609 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 13 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 14 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 15 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 24 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 25 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 26 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 27 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 28 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 29 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 30 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 31 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 32 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 33 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 34 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 35 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 36 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 37 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 42 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 43 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 44 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 49 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 50 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 55 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 56 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 57 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 58 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 59 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 60 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 61 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 62 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 63 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 64 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 65 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 66 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 67 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 68 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 69 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 70 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 71 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 72 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 73 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 74 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 75 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 76 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 77 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 78 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 79 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 80 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 81 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 82 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 83 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 84 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 85 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 86 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 87 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 88 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 89 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 90 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 91 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 92 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 93 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 94 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 95 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 104 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 105 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 106 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 107 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 108 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 109 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 110 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 111 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 112 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 113 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 114 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 115 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 116 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 117 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 118 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 119 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 120 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 121 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 122 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 127 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 128 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 129 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 130 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 131 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 132 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 133 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 134 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 135 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 136 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 137 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 138 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 139 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 140 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 141 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 142 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 147 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 148 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 149 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 150 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 151 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 152 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 153 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 158 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 159 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 160 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 165 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 166 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 167 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 168 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 169 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 170 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 171 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 172 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 173 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 174 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 175 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 176 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 177 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 178 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 179 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 180 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 185 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 186 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 187 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 188 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 189 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 190 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 191 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 192 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 193 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 194 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 195 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 196 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 197 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 198 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 203 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 204 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 205 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 206 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 207 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 212 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 213 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 214 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 219 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 224 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 225 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 230 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 231 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 232 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 233 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 234 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 239 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 240 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 241 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 242 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 243 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 244 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 245 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 246 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 247 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 248 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 249 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 250 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 251 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 252 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 253 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 254 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 259 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 260 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 261 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 262 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 263 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 264 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 265 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 270 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 271 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 272 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 281 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 282 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 283 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 288 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 289 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 290 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 291 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 296 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 297 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 298 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 299 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 304 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 305 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 310 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 311 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 312 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 313 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 314 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 315 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 316 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 317 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 318 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 323 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 324 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 325 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 326 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 327 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 328 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 329 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 330 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 331 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 332 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 333 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 334 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 335 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 340 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 341 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 342 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 343 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 344 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 345 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 346 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 351 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 352 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 353 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 354 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 355 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 356 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 357 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 358 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 359 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 360 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 361 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 366 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 367 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 368 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 369 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 370 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 375 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 380 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 381 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 382 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 383 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 384 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 389 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 390 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 391 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 392 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 393 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 394 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 395 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 396 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 397 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 398 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 399 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 400 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 401 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 402 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 407 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 408 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 409 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 410 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 411 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 412 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 413 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 414 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 415 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 416 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 417 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 418 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 419 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 420 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 421 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 422 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 423 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 424 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 425 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 426 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 427 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 428 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 429 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 430 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 431 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 432 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 433 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 434 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 435 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 436 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 437 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 438 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 439 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 440 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 441 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 442 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 443 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 444 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 445 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 446 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 447 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 448 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 449 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 450 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 451 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 452 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 453 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 454 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 455 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 456 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 457 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 458 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 459 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 460 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 461 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 462 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 463 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 464 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 469 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 470 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 471 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 472 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 473 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 474 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 475 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 476 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 477 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 478 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 479 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 480 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 481 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 482 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 483 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 484 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 489 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 490 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 491 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 492 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 493 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 494 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 495 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 496 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 497 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 498 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 499 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 500 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 501 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 502 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 503 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 504 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 505 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 506 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 507 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 508 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 509 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 510 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 515 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 516 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 517 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 518 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 519 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 520 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 521 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 522 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 523 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 524 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 525 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 526 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 527 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 528 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 529 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 530 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 531 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 532 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 533 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 534 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 535 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 536 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 537 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 538 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 539 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 544 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 545 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 546 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 547 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 548 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 549 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 550 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 551 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 552 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 553 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 554 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 555 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 556 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 557 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 558 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 559 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 560 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 561 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 562 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 563 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 564 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 565 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 566 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 567 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 568 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 569 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 570 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 575 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 576 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 577 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 578 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 583 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 584 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 585 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 586 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 587 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 588 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 589 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 590 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 591 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 592 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 593 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/low/shard_05/denovo134_s20.cif b/soup/full20/parents/low/shard_05/denovo134_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6fa423ba0da98e977f23a386f8457e13fcf6f111 --- /dev/null +++ b/soup/full20/parents/low/shard_05/denovo134_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 11 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 12 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 13 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 18 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 19 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 20 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 21 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 26 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 27 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 28 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 33 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 38 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 39 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 40 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 41 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 42 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 43 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 44 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 49 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 50 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 51 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 60 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 61 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 62 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 67 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 68 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 69 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 70 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 75 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 76 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 77 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 78 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 79 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 84 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 85 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 86 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 87 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 88 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 89 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 90 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 95 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 96 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 97 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 98 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 99 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 104 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 105 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 106 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 107 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 108 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 113 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 114 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 115 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 120 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 121 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 122 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 127 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 128 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 133 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 134 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 135 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 136 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 137 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 142 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 143 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 144 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 145 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 146 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 151 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 152 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 153 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 158 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 159 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 160 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 161 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 162 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 163 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 164 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 169 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 170 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 171 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 172 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 173 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 174 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 175 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 176 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 177 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 178 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 179 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 180 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 189 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 190 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 191 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 192 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 193 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 194 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 195 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 196 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 197 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 198 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 203 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 204 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 205 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 206 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 207 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 212 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 213 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 214 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 215 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 216 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 217 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 218 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 219 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 220 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 225 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 226 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 227 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 232 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 233 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 234 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 239 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 240 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 241 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 242 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 243 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 244 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 245 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 246 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 247 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 248 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 249 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 250 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 251 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 252 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 253 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 254 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 255 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 256 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 257 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 258 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 259 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 260 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 261 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 262 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 263 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 264 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 265 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 266 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 267 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 268 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 269 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 270 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 271 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 272 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 273 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 274 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 275 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 276 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 277 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 278 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 279 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 280 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 285 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 286 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 287 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 288 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 289 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 290 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 291 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 292 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 293 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 294 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 299 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 300 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 301 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 302 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 303 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 304 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 305 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 306 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 307 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 308 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 309 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 310 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 311 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 312 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 313 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 314 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 315 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 316 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 317 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 318 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 319 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 320 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 325 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 330 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 331 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 332 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 337 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 338 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 339 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 340 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 345 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 346 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 347 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 348 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 353 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 354 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 355 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 356 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 357 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 358 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 359 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 360 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 361 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 362 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 367 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 368 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 369 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 370 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 371 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 372 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 373 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 374 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 375 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 376 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 377 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 378 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 379 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 380 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 381 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 382 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 383 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 384 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 385 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 386 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 387 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 388 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 393 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 398 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 403 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 404 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 405 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 406 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 407 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 408 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 409 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 410 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 411 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 412 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 417 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 418 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 419 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 420 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 421 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 422 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 423 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 424 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 425 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 426 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 427 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 428 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 429 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 430 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 435 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 436 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 437 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 438 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 439 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 440 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 441 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 442 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 443 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 444 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 445 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 446 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 447 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 448 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 449 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 450 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 451 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 452 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 453 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 454 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 455 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 456 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 461 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 462 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 463 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 464 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 465 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 466 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 467 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 472 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 473 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 474 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 475 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 476 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 477 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 478 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 483 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 484 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 485 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 486 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 487 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 488 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 489 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 490 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 491 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 492 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 493 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 494 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 495 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 496 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 497 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 498 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 499 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 500 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 501 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 502 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 503 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 504 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 505 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 506 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 507 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 508 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 509 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 510 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 511 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 512 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 513 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 514 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 515 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 516 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 517 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 518 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 519 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 520 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 521 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 522 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 523 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 524 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 525 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 530 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 531 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 532 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 533 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 534 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 535 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 536 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 537 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 538 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 539 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 540 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 541 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 542 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 543 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 544 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 545 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 546 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 547 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 548 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 549 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 550 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 551 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 552 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 553 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 554 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 559 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 560 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 561 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 562 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 563 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 564 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 565 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 566 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 567 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 568 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 569 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 570 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 571 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 572 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 573 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 574 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 575 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 576 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 577 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 578 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/low/shard_05/denovo147_s20.cif b/soup/full20/parents/low/shard_05/denovo147_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..fa1259a93519eb710820eaf311cca2f96ac76aa6 --- /dev/null +++ b/soup/full20/parents/low/shard_05/denovo147_s20.cif @@ -0,0 +1,563 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 21 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 22 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 31 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 32 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 33 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 34 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 35 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 40 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 41 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 42 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 47 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 48 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 49 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 50 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 51 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 60 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 61 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 62 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 63 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 68 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 69 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 70 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 75 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 76 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 81 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 82 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 83 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 84 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 85 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 86 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 87 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 96 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 97 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 98 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 99 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 100 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 105 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 106 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 111 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 116 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 117 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 118 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 119 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 120 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 121 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 122 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 127 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 128 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 129 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 130 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 131 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 132 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 133 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 134 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 135 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 136 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 137 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 142 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 147 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 148 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 149 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 150 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 151 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 152 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 153 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 158 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 159 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 164 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 165 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 166 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 167 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 172 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 173 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 174 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 175 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 176 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 177 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 178 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 183 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 184 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 185 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 186 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 187 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 192 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 193 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 194 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 195 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 196 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 197 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 198 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 199 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 204 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 205 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 206 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 207 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 208 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 213 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 218 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 219 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 220 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 221 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 226 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 227 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 228 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 229 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 230 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 231 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 232 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 233 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 234 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 235 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 244 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 245 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 246 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 251 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 252 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 253 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 254 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 255 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 256 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 261 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 262 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 263 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 264 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 265 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 266 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 267 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 268 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 269 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 270 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 271 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 272 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 273 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 274 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 275 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 276 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 277 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 278 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 283 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 284 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 285 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 286 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 287 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 288 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 289 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 290 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 291 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 292 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 293 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 294 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 295 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 296 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 301 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 302 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 303 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 304 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 305 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 306 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 307 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 308 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 309 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 310 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 311 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 312 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 313 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 314 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 315 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 316 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 317 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 318 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 319 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 320 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 321 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 322 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 323 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 324 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 325 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 326 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 327 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 328 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 329 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 330 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 331 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 332 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 333 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 334 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 335 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 336 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 337 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 338 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 339 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 340 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 341 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 342 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 343 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 344 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 345 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 346 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 347 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 348 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 349 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 350 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 351 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 352 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 353 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 354 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 355 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 356 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 357 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 358 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 359 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 360 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 361 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 362 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 363 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 364 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 365 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 366 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 367 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 368 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 369 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 370 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 371 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 372 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 373 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 374 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 375 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 376 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 377 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 378 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 379 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 380 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 381 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 382 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 383 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 384 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 385 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 386 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 387 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 388 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 389 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 390 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 391 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 392 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 393 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 394 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 395 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 396 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 397 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 398 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 399 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 400 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 401 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 402 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 403 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 404 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 405 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 406 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 407 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 408 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 409 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 410 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 411 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 412 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 413 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 414 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 415 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 416 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 417 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 418 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 419 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 420 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 421 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 422 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 423 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 424 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 425 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 426 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 427 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 428 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 429 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 430 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 431 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 432 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 433 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 434 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 435 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 436 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 437 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 438 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 439 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 440 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 441 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 442 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 443 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 444 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 445 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 446 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 447 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 448 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 449 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 450 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 451 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 452 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 453 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 454 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 455 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 456 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 457 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 458 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 459 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 460 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 461 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 462 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 463 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 464 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 465 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 466 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 467 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 468 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 469 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 470 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 471 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 472 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 473 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 474 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 475 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 476 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 477 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 478 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 479 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 480 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 481 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 482 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 483 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 484 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 485 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 486 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 487 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 488 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 489 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 490 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 491 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 492 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 493 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 494 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 495 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 496 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 497 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 498 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 499 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 500 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 501 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 502 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 503 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 504 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 505 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 506 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 507 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 508 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 509 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 510 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 511 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 512 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 513 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 514 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 515 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 516 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 517 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 518 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 519 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 520 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 521 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 522 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 523 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 524 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 525 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 526 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 527 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 528 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 529 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 530 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 531 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 532 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 533 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 534 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 535 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 536 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 537 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 538 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 539 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 540 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 541 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 542 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 543 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 544 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 545 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 546 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 547 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/low/shard_05/denovo160_s20.cif b/soup/full20/parents/low/shard_05/denovo160_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6e1eff16448febbdc25054f77801f5eebdbbbd56 --- /dev/null +++ b/soup/full20/parents/low/shard_05/denovo160_s20.cif @@ -0,0 +1,624 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 11 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 12 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 17 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 18 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 19 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 24 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 25 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 26 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 31 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 32 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 33 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 34 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 35 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 40 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 41 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 42 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 43 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 44 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 45 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 46 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 51 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 52 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 53 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 54 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 55 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 56 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 57 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 62 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 63 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 64 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 65 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 66 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 67 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 68 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 69 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 70 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 71 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 72 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 73 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 74 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 75 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 76 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 77 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 78 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 79 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 80 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 81 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 82 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 83 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 84 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 85 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 86 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 87 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 88 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 89 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 90 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 95 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 100 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 101 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 102 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 107 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 108 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 109 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 110 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 111 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 116 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 117 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 118 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 119 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 120 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 125 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 126 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 127 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 132 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 133 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 134 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 135 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 136 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 137 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 138 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 139 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 140 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 141 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 142 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 147 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 148 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 149 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 150 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 151 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 152 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 153 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 154 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 155 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 156 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 157 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 158 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 163 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 164 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 165 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 166 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 167 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 168 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 169 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 174 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 175 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 176 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 181 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 186 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 187 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 192 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 193 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 194 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 195 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 200 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 201 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 202 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 207 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 208 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 209 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 210 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 211 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 212 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 213 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 218 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 219 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 220 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 221 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 226 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 227 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 228 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 229 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 230 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 231 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 232 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 233 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 234 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 235 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 236 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 237 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 238 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 239 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 240 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 241 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 242 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 243 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 244 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 245 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 246 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 247 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 248 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 249 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 250 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 251 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 252 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 253 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 254 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 255 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 256 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 257 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 258 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 259 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 260 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 261 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 262 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 263 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 264 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 265 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 266 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 267 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 268 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 269 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 270 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 271 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 272 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 273 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 274 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 275 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 276 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 277 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 278 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 279 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 284 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 285 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 286 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 287 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 288 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 289 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 294 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 295 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 296 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 297 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 298 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 299 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 300 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 301 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 302 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 303 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 304 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 305 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 306 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 307 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 312 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 313 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 314 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 315 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 316 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 317 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 318 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 319 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 320 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 325 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 326 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 327 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 328 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 329 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 330 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 331 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 332 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 333 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 334 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 335 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 336 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 337 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 342 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 343 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 344 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 345 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 346 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 347 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 348 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 349 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 350 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 351 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 352 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 353 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 358 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 359 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 360 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 361 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 362 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 367 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 368 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 369 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 370 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 371 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 372 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 373 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 374 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 375 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 376 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 377 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 378 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 379 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 380 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 381 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 382 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 383 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 384 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 385 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 386 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 387 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 388 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 389 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 390 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 391 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 392 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 393 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 394 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 395 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 396 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 397 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 398 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 399 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 400 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 401 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 402 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 403 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 404 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 405 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 406 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 407 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 408 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 409 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 410 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 411 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 412 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 413 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 414 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 415 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 416 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 417 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 418 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 419 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 420 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 425 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 426 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 427 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 428 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 429 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 430 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 431 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 432 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 433 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 434 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 435 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 436 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 437 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 438 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 443 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 444 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 445 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 450 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 451 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 452 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 453 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 454 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 455 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 456 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 457 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 458 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 459 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 460 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 461 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 462 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 463 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 464 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 465 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 466 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 467 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 468 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 469 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 470 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 471 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 472 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 473 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 474 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 475 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 476 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 481 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 482 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 483 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 488 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 489 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 490 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 491 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 492 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 493 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 494 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 495 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 496 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 497 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 498 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 499 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 500 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 501 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 502 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 503 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 504 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 505 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 506 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 507 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 508 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 509 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 510 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 511 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 512 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 513 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 514 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 515 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 516 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 517 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 518 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 519 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 520 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 521 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 522 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 523 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 524 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 525 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 526 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 527 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 528 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 529 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 530 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 531 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 532 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 533 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 534 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 535 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 536 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 537 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 538 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 539 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 540 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 541 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 542 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 543 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 544 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 545 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 546 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 547 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 548 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 549 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 550 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 551 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 552 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 553 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 554 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 555 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 556 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 557 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 558 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 559 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 560 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 561 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 562 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 563 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 564 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 565 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 566 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 567 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 572 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 573 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 574 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 579 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 580 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 581 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 582 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 583 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 584 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 585 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 586 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 587 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 588 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 589 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 594 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 595 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 596 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 597 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 598 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 599 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 600 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 601 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 602 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 603 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 604 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 605 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 606 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 607 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 608 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_05/denovo19_s20.cif b/soup/full20/parents/low/shard_05/denovo19_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0344d39117a784a74cae08d9667098b7d28bc490 --- /dev/null +++ b/soup/full20/parents/low/shard_05/denovo19_s20.cif @@ -0,0 +1,597 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 15 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 16 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 21 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 22 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 36 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 37 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 38 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 39 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 40 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 41 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 42 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 43 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 44 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 45 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 46 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 47 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 48 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 49 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 50 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 51 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 52 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 53 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 54 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 55 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 56 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 57 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 58 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 59 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 60 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 61 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 62 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 63 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 64 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 65 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 66 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 67 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 68 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 69 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 70 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 71 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 72 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 73 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 74 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 75 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 76 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 77 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 78 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 79 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 80 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 81 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 82 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 83 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 84 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 85 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 86 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 87 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 88 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 89 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 98 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 99 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 100 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 101 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 102 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 103 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 104 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 105 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 106 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 107 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 108 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 109 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 110 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 111 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 112 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 113 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 114 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 119 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 120 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 121 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 122 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 123 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 124 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 125 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 130 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 131 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 132 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 133 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 134 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 139 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 140 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 141 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 142 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 143 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 144 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 145 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 150 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 151 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 152 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 157 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 158 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 159 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 160 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 165 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 166 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 167 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 168 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 173 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 174 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 175 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 176 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 177 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 178 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 179 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 184 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 189 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 190 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 191 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 196 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 197 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 198 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 203 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 204 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 205 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 210 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 211 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 212 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 213 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 214 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 219 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 220 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 221 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 222 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 223 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 224 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 225 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 226 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 227 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 228 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 229 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 230 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 231 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 236 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 237 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 238 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 239 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 240 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 245 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 246 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 247 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 248 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 249 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 250 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 251 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 252 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 253 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 254 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 255 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 256 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 257 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 258 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 259 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 260 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 261 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 262 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 263 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 264 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 265 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 274 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 275 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 276 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 277 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 278 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 279 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 280 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 285 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 286 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 287 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 288 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 289 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 290 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 291 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 292 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 293 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 294 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 295 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 296 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 297 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 298 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 299 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 300 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 305 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 306 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 307 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 308 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 309 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 310 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 311 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 316 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 317 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 318 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 323 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 328 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 329 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 330 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 335 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 336 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 337 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 338 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 339 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 340 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 341 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 342 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 343 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 344 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 349 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 350 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 355 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 356 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 357 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 362 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 363 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 364 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 365 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 366 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 367 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 368 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 369 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 370 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 371 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 372 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 373 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 374 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 375 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 376 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 377 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 378 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 379 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 384 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 389 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 390 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 391 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 392 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 393 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 398 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 399 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 400 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 401 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 402 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 403 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 404 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 405 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 406 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 407 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 408 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 409 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 410 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 411 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 412 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 413 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 414 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 415 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 416 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 417 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 418 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 419 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 420 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 421 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 422 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 423 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 424 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 425 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 426 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 427 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 428 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 429 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 430 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 431 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 432 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 433 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 434 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 435 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 436 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 437 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 438 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 439 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 440 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 441 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 442 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 443 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 444 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 445 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 446 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 447 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 448 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 449 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 450 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 455 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 456 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 457 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 462 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 463 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 464 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 465 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 466 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 467 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 468 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 477 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 478 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 479 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 480 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 481 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 482 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 483 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 484 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 485 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 486 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 487 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 488 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 489 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 490 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 491 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 492 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 493 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 494 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 495 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 496 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 497 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 498 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 499 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 500 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 501 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 502 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 503 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 504 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 505 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 506 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 507 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 508 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 509 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 510 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 511 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 512 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 513 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 514 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 515 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 516 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 517 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 518 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 519 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 520 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 521 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 522 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 523 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 524 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 525 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 526 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 527 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 528 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 529 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 530 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 531 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 532 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 533 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 534 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 535 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 536 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 537 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 538 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 539 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 540 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 541 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 542 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 543 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 548 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 549 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 550 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 551 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 552 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 553 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 554 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 555 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 556 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 557 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 558 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 559 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 564 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 565 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 566 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 567 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 568 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 569 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 570 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 571 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 572 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 573 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 574 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 575 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 576 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 577 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 578 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 579 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 580 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 581 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/low/shard_05/denovo50_s20.cif b/soup/full20/parents/low/shard_05/denovo50_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..bce65e33b4e1435f644727ceb6e2a9552a2d7aa1 --- /dev/null +++ b/soup/full20/parents/low/shard_05/denovo50_s20.cif @@ -0,0 +1,575 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 14 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 15 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 16 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 17 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 18 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 27 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 32 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 33 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 38 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 39 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 40 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 49 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 50 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 51 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 56 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 57 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 58 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 59 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 60 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 61 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 62 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 63 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 64 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 65 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 66 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 67 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 68 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 69 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 70 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 71 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 72 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 73 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 74 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 75 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 76 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 77 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 78 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 79 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 80 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 81 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 82 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 83 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 84 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 85 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 86 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 87 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 88 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 89 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 90 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 91 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 92 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 93 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 94 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 95 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 96 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 97 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 98 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 99 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 104 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 105 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 106 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 107 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 108 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 109 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 110 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 111 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 112 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 113 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 114 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 115 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 116 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 117 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 118 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 119 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 120 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 121 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 122 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 123 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 124 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 125 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 126 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 127 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 128 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 129 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 130 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 131 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 132 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 133 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 134 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 135 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 136 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 137 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 138 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 139 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 140 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 141 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 142 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 143 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 144 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 145 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 146 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 147 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 148 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 149 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 150 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 151 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 152 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 153 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 154 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 155 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 156 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 157 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 158 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 159 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 160 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 161 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 162 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 163 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 164 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 165 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 166 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 167 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 168 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 169 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 170 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 171 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 172 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 173 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 174 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 175 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 176 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 177 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 178 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 179 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 184 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 185 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 186 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 187 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 188 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 189 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 190 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 191 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 192 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 193 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 194 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 195 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 196 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 197 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 198 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 199 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 200 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 201 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 202 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 203 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 204 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 205 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 206 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 207 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 208 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 209 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 210 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 211 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 212 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 213 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 214 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 215 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 216 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 217 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 218 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 219 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 220 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 221 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 222 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 223 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 224 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 225 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 226 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 227 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 228 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 229 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 230 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 231 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 232 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 233 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 234 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 235 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 236 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 237 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 238 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 239 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 240 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 241 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 242 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 243 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 244 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 245 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 246 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 247 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 248 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 249 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 250 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 251 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 252 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 253 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 254 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 255 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 256 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 257 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 258 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 259 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 260 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 261 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 262 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 263 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 264 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 265 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 266 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 267 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 268 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 269 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 270 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 271 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 272 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 273 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 274 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 275 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 276 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 277 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 278 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 279 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 280 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 281 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 282 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 283 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 284 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 285 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 286 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 287 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 288 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 289 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 290 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 291 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 292 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 293 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 294 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 295 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 296 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 297 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 298 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 299 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 300 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 301 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 302 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 303 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 304 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 305 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 306 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 307 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 308 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 309 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 310 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 311 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 312 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 313 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 314 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 315 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 316 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 317 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 318 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 319 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 320 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 321 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 322 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 323 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 324 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 325 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 326 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 327 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 328 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 329 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 330 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 331 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 332 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 333 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 334 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 335 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 336 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 337 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 338 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 339 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 340 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 341 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 342 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 343 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 344 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 345 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 346 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 347 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 348 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 349 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 350 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 351 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 352 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 353 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 354 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 355 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 356 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 357 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 358 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 359 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 360 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 361 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 362 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 363 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 364 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 365 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 366 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 367 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 368 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 369 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 370 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 371 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 372 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 373 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 374 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 375 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 376 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 377 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 378 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 379 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 380 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 381 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 382 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 383 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 384 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 385 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 386 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 387 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 388 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 389 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 390 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 391 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 392 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 393 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 394 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 395 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 396 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 397 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 398 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 399 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 400 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 401 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 402 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 403 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 404 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 405 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 406 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 407 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 408 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 409 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 410 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 411 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 412 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 413 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 414 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 415 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 416 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 417 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 418 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 419 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 420 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 421 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 422 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 423 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 424 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 425 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 426 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 427 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 428 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 429 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 430 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 431 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 432 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 433 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 434 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 435 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 436 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 437 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 438 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 439 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 444 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 445 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 446 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 447 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 448 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 449 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 450 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 451 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 452 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 457 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 458 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 459 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 460 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 461 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 462 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 463 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 464 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 465 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 466 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 467 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 468 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 469 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 470 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 471 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 472 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 473 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 474 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 475 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 476 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 477 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 478 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 479 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 480 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 481 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 482 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 483 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 484 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 485 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 486 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 487 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 488 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 489 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 490 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 491 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 492 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 493 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 494 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 495 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 496 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 497 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 498 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 499 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 500 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 501 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 502 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 503 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 504 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 505 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 506 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 507 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 508 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 509 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 510 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 511 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 512 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 513 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 514 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 515 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 516 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 517 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 518 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 519 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 520 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 521 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 522 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 523 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 524 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 525 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 526 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 527 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 528 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 529 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 530 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 531 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 532 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 533 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 534 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 535 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 536 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 537 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 538 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 539 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 540 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 541 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 542 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 543 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 544 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 545 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 546 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 547 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 548 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 549 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 550 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 551 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 552 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 553 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 554 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 555 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 556 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 557 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 558 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 559 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/low/shard_05/denovo71_s20.cif b/soup/full20/parents/low/shard_05/denovo71_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..563bec5a33846da893d45cd6ae2c436f02d1e603 --- /dev/null +++ b/soup/full20/parents/low/shard_05/denovo71_s20.cif @@ -0,0 +1,578 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 10 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 11 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 12 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 17 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 18 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 19 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 24 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 25 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 26 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 27 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 32 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 33 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 34 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 35 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 36 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 37 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 38 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 43 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 48 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 49 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 54 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 55 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 56 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 61 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 62 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 63 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 64 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 65 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 70 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 75 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 76 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 77 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 78 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 79 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 80 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 81 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 86 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 87 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 88 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 89 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 90 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 99 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 104 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 105 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 106 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 107 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 108 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 109 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 110 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 115 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 116 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 117 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 118 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 119 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 124 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 125 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 126 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 135 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 136 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 137 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 138 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 139 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 140 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 141 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 142 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 143 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 144 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 145 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 146 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 147 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 148 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 149 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 150 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 151 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 152 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 153 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 154 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 155 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 156 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 157 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 158 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 159 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 160 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 161 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 162 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 163 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 164 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 165 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 166 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 167 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 168 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 169 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 170 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 171 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 172 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 173 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 174 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 175 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 184 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 185 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 186 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 187 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 188 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 189 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 190 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 191 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 192 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 193 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 194 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 195 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 196 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 197 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 198 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 199 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 200 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 201 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 202 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 203 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 204 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 205 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 206 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 207 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 208 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 209 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 210 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 211 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 212 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 213 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 214 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 215 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 216 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 217 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 218 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 219 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 220 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 221 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 222 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 227 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 228 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 229 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 230 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 231 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 232 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 233 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 234 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 235 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 236 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 237 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 238 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 239 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 240 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 241 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 242 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 243 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 244 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 245 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 246 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 247 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 248 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 249 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 250 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 251 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 252 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 253 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 254 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 255 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 256 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 257 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 258 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 259 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 260 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 261 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 262 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 263 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 264 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 265 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 266 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 267 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 268 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 269 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 270 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 271 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 272 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 273 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 274 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 275 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 276 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 277 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 278 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 279 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 280 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 281 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 282 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 283 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 284 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 285 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 286 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 287 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 288 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 289 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 290 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 291 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 292 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 293 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 294 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 295 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 296 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 297 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 298 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 299 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 300 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 301 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 302 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 303 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 304 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 305 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 306 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 307 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 308 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 309 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 310 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 311 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 312 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 313 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 314 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 315 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 316 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 317 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 318 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 319 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 320 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 321 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 322 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 323 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 324 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 325 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 326 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 327 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 328 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 329 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 330 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 331 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 332 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 333 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 334 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 335 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 336 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 337 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 338 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 339 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 340 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 341 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 342 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 343 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 344 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 345 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 346 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 347 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 348 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 349 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 350 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 351 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 352 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 353 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 354 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 355 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 356 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 357 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 358 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 359 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 360 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 361 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 362 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 363 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 364 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 365 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 366 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 367 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 368 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 369 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 370 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 371 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 372 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 373 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 374 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 375 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 376 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 377 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 378 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 379 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 380 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 381 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 382 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 383 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 384 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 385 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 386 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 387 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 388 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 389 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 390 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 391 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 392 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 393 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 394 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 395 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 400 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 401 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 402 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 403 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 404 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 405 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 406 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 407 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 412 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 413 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 414 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 415 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 416 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 417 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 418 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 419 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 420 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 421 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 422 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 423 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 424 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 425 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 426 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 427 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 428 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 429 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 430 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 431 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 432 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 433 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 434 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 435 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 436 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 437 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 438 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 439 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 440 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 441 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 442 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 443 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 444 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 445 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 446 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 447 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 448 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 449 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 450 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 451 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 452 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 453 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 454 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 455 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 456 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 457 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 458 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 459 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 460 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 461 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 462 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 463 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 464 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 465 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 466 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 467 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 468 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 469 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 470 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 471 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 472 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 473 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 474 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 475 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 476 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 477 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 478 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 479 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 480 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 481 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 482 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 483 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 484 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 485 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 486 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 487 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 488 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 489 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 490 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 491 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 492 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 493 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 494 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 495 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 496 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 497 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 498 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 499 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 500 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 501 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 502 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 503 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 504 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 505 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 506 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 507 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 508 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 509 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 510 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 511 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 512 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 513 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 514 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 515 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 516 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 517 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 518 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 519 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 520 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 521 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 522 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 523 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 524 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 525 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 526 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 527 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 528 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 529 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 530 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 531 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 532 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 533 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 534 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 535 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 536 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 537 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 538 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 539 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 540 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 541 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 542 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 543 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 544 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 545 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 546 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 547 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 548 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 549 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 550 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 551 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 552 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 553 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 554 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 555 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 556 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 557 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 558 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 559 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 560 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 561 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 562 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/low/shard_05/denovo82_s20.cif b/soup/full20/parents/low/shard_05/denovo82_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0562696058457540c64767e5b5e626485792a75f --- /dev/null +++ b/soup/full20/parents/low/shard_05/denovo82_s20.cif @@ -0,0 +1,590 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 17 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 18 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 19 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 20 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 25 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 26 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 27 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 32 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 33 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 34 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 35 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 36 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 41 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 42 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 43 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 52 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 53 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 54 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 55 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 56 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 61 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 62 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 63 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 68 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 69 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 70 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 79 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 80 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 81 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 82 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 83 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 84 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 85 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 86 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 87 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 88 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 89 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 90 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 91 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 92 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 93 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 94 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 95 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 96 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 97 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 98 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 99 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 100 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 101 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 102 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 103 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 104 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 105 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 106 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 107 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 108 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 109 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 110 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 111 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 112 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 113 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 114 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 115 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 116 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 117 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 118 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 119 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 120 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 121 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 122 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 123 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 124 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 125 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 126 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 127 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 128 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 129 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 130 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 131 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 132 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 133 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 134 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 135 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 136 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 137 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 138 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 139 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 140 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 141 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 142 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 143 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 144 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 145 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 146 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 147 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 148 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 149 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 150 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 151 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 152 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 153 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 154 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 155 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 156 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 157 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 158 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 159 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 160 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 161 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 162 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 163 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 164 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 165 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 166 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 167 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 168 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 169 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 170 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 171 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 172 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 173 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 174 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 175 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 176 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 177 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 178 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 179 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 180 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 181 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 182 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 183 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 184 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 185 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 186 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 187 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 188 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 189 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 190 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 191 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 192 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 193 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 194 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 195 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 196 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 197 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 198 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 199 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 200 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 201 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 202 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 203 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 204 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 205 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 206 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 207 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 208 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 209 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 210 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 215 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 216 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 217 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 218 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 219 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 220 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 221 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 222 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 223 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 224 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 225 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 226 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 227 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 228 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 229 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 230 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 231 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 232 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 233 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 234 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 235 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 236 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 237 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 238 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 239 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 240 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 241 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 242 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 243 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 244 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 245 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 246 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 247 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 248 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 249 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 250 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 251 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 252 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 253 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 254 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 255 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 256 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 257 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 258 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 259 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 260 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 261 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 262 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 263 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 264 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 265 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 266 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 267 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 268 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 269 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 270 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 271 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 272 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 273 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 274 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 275 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 276 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 277 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 278 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 279 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 280 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 281 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 282 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 283 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 284 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 285 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 286 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 287 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 288 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 289 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 290 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 291 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 292 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 293 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 294 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 295 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 296 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 297 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 298 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 299 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 300 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 301 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 302 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 303 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 304 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 305 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 306 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 307 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 308 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 309 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 310 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 311 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 312 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 313 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 314 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 315 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 316 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 317 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 318 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 319 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 320 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 321 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 322 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 323 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 324 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 325 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 326 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 327 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 328 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 329 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 330 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 331 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 332 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 337 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 338 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 339 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 340 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 341 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 346 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 347 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 348 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 349 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 350 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 351 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 352 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 353 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 354 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 355 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 356 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 357 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 358 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 359 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 360 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 361 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 362 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 363 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 368 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 369 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 370 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 371 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 372 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 373 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 374 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 375 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 376 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 377 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 378 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 379 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 380 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 381 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 382 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 383 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 384 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 385 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 386 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 387 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 388 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 389 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 390 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 391 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 392 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 393 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 394 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 395 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 396 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 397 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 398 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 399 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 400 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 401 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 402 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 407 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 408 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 409 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 410 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 411 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 412 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 413 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 414 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 415 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 416 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 417 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 418 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 419 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 420 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 421 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 422 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 423 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 424 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 425 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 426 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 427 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 428 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 429 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 430 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 431 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 436 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 437 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 438 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 439 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 440 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 441 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 442 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 443 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 444 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 449 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 450 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 451 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 452 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 453 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 454 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 455 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 460 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 461 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 462 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 463 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 464 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 465 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 466 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 471 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 472 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 473 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 474 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 475 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 476 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 477 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 478 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 483 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 484 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 485 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 486 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 487 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 488 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 489 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 490 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 491 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 492 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 493 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 494 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 495 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 496 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 497 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 498 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 499 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 500 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 501 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 502 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 503 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 504 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 505 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 506 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 507 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 508 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 509 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 510 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 511 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 512 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 513 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 514 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 515 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 516 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 517 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 518 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 519 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 520 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 525 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 526 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 527 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 528 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 529 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 530 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 531 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 532 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 533 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 534 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 535 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 536 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 537 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 538 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 539 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 540 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 545 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 546 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 547 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 548 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 549 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 554 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 555 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 556 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 561 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 562 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 563 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 564 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 565 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 566 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 567 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 568 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 569 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 570 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 571 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 572 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 573 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 574 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/low/shard_06/denovo0_s20.cif b/soup/full20/parents/low/shard_06/denovo0_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..58128baaa99f1ae890ccda6a5aaec8517839aa6b --- /dev/null +++ b/soup/full20/parents/low/shard_06/denovo0_s20.cif @@ -0,0 +1,597 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 10 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 11 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 12 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 13 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 14 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 15 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 16 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 21 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 22 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 23 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 24 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 25 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 43 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 44 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 45 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 46 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 51 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 52 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 53 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 54 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 55 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 56 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 57 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 58 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 59 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 60 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 61 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 62 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 63 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 64 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 69 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 70 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 71 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 72 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 77 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 78 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 79 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 80 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 81 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 86 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 87 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 88 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 89 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 90 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 95 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 96 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 97 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 98 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 99 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 104 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 105 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 106 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 111 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 112 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 113 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 122 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 123 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 124 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 125 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 130 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 131 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 132 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 133 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 134 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 139 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 140 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 141 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 146 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 147 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 152 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 153 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 154 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 155 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 156 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 157 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 158 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 163 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 164 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 165 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 170 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 171 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 172 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 173 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 174 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 175 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 176 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 181 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 186 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 187 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 192 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 193 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 194 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 195 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 196 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 197 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 198 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 199 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 200 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 201 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 202 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 207 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 208 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 209 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 210 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 211 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 212 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 213 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 214 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 215 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 216 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 217 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 218 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 219 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 220 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 221 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 222 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 223 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 224 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 225 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 226 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 227 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 228 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 229 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 230 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 231 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 232 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 233 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 234 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 235 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 236 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 237 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 238 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 239 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 240 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 241 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 242 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 243 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 244 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 245 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 246 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 247 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 248 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 249 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 250 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 251 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 252 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 253 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 254 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 255 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 256 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 257 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 258 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 259 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 260 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 261 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 262 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 263 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 264 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 265 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 266 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 267 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 268 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 269 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 270 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 271 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 272 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 273 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 274 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 275 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 276 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 277 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 282 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 283 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 284 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 289 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 290 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 291 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 296 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 297 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 302 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 303 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 304 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 305 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 306 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 311 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 312 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 317 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 318 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 319 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 320 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 321 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 322 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 323 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 324 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 325 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 326 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 327 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 328 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 329 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 330 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 335 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 336 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 337 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 342 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 343 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 344 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 349 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 350 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 351 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 352 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 353 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 354 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 355 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 360 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 361 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 362 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 363 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 364 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 365 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 366 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 367 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 368 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 369 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 370 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 371 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 372 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 373 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 374 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 375 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 376 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 377 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 378 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 379 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 380 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 381 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 382 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 383 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 384 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 385 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 386 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 387 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 392 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 393 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 394 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 399 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 400 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 401 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 402 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 403 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 404 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 405 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 406 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 407 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 408 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 409 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 410 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 411 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 412 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 413 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 414 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 415 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 416 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 421 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 422 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 423 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 424 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 425 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 426 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 427 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 428 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 429 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 430 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 431 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 432 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 433 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 434 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 435 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 436 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 437 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 438 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 439 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 440 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 441 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 442 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 443 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 444 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 445 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 446 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 447 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 452 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 453 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 454 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 455 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 456 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 457 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 458 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 459 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 460 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 461 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 462 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 463 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 464 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 465 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 466 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 467 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 468 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 473 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 474 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 475 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 476 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 477 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 478 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 479 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 480 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 481 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 482 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 483 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 484 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 485 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 486 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 487 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 488 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 489 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 490 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 491 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 492 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 493 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 498 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 499 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 500 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 505 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 506 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 511 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 512 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 513 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 514 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 515 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 516 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 517 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 518 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 519 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 520 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 521 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 522 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 523 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 524 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 525 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 526 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 527 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 528 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 529 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 530 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 531 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 532 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 533 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 534 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 535 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 536 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 537 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 538 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 539 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 540 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 541 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 542 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 543 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 544 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 545 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 546 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 547 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 548 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 549 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 550 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 555 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 556 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 557 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 558 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 559 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 560 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 561 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 562 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 563 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 564 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 565 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 566 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 567 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 568 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 569 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 570 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 571 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 572 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 573 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 574 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 575 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 576 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 577 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 578 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 579 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 580 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 581 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/low/shard_06/denovo113_s20.cif b/soup/full20/parents/low/shard_06/denovo113_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..17975c3e13a1f63b14b87ef552ad276b6359733d --- /dev/null +++ b/soup/full20/parents/low/shard_06/denovo113_s20.cif @@ -0,0 +1,595 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 25 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 26 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 27 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 32 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 33 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 38 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 39 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 40 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 41 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 42 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 47 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 48 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 49 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 50 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 51 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 56 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 57 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 58 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 59 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 64 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 73 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 74 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 75 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 76 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 77 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 82 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 83 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 84 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 89 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 94 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 95 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 96 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 97 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 98 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 99 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 100 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 101 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 102 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 107 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 108 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 109 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 110 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 111 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 112 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 113 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 118 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 119 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 120 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 125 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 126 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 127 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 132 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 133 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 134 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 135 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 136 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 141 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 142 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 143 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 148 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 149 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 150 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 151 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 152 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 157 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 158 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 159 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 172 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 173 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 174 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 179 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 180 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 181 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 182 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 183 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 184 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 185 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 186 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 187 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 188 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 193 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 194 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 195 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 200 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 201 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 202 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 207 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 208 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 209 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 210 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 211 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 212 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 213 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 218 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 219 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 220 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 221 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 222 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 223 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 224 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 229 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 230 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 231 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 232 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 241 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 242 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 243 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 244 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 245 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 246 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 247 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 248 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 249 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 250 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 251 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 252 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 253 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 254 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 255 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 256 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 257 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 258 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 259 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 260 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 261 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 262 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 263 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 264 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 265 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 266 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 267 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 268 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 273 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 274 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 275 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 276 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 277 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 278 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 279 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 280 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 281 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 282 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 283 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 284 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 285 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 286 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 287 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 288 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 289 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 290 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 291 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 292 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 293 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 294 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 295 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 296 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 297 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 298 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 299 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 300 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 301 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 302 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 303 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 304 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 309 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 310 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 311 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 316 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 317 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 318 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 319 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 320 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 321 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 322 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 323 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 324 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 325 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 326 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 327 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 332 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 333 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 338 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 339 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 340 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 341 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 342 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 343 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 344 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 349 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 350 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 351 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 352 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 353 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 354 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 355 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 356 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 357 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 358 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 359 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 360 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 361 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 362 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 363 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 364 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 365 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 366 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 367 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 368 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 369 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 370 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 371 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 372 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 373 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 374 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 375 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 376 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 377 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 378 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 379 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 384 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 385 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 386 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 387 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 388 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 389 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 390 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 391 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 392 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 393 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 394 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 399 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 400 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 401 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 402 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 403 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 404 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 405 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 406 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 407 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 408 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 409 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 410 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 411 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 412 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 413 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 414 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 415 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 416 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 417 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 418 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 419 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 420 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 421 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 422 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 423 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 424 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 425 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 426 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 427 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 428 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 433 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 434 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 439 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 440 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 441 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 442 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 447 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 448 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 449 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 450 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 451 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 452 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 453 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 454 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 455 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 456 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 457 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 458 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 459 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 460 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 461 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 462 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 463 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 464 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 465 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 466 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 471 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 472 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 473 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 474 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 475 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 476 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 477 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 478 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 479 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 480 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 481 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 482 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 483 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 484 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 485 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 486 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 487 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 488 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 489 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 490 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 491 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 492 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 493 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 494 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 495 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 496 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 497 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 498 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 499 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 500 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 501 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 502 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 503 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 504 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 505 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 506 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 507 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 508 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 509 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 510 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 511 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 512 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 513 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 514 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 515 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 516 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 517 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 518 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 519 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 520 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 521 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 522 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 523 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 524 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 525 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 526 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 527 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 528 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 529 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 530 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 531 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 532 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 537 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 538 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 539 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 540 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 545 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 546 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 547 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 552 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 553 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 554 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 559 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 560 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 561 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 562 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 563 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 564 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 565 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 566 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 567 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 568 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 569 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 570 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 571 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 572 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 573 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 574 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 575 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 576 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 577 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 578 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 579 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/low/shard_06/denovo144_s20.cif b/soup/full20/parents/low/shard_06/denovo144_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2988cb901fe93f8e33f2f269366b40109fec6233 --- /dev/null +++ b/soup/full20/parents/low/shard_06/denovo144_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 15 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 20 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 21 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 22 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 27 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 28 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 29 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 30 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 35 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 36 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 37 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 50 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 51 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 56 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 57 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 58 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 59 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 64 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 65 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 70 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 71 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 72 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 73 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 74 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 79 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 80 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 81 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 86 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 87 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 88 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 93 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 94 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 95 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 104 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 109 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 110 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 115 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 120 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 121 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 122 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 123 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 124 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 125 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 126 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 131 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 132 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 133 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 134 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 135 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 136 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 137 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 138 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 139 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 140 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 141 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 142 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 143 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 144 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 145 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 150 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 151 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 152 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 153 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 154 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 155 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 156 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 157 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 158 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 159 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 160 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 161 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 162 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 163 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 164 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 165 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 170 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 171 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 172 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 173 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 174 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 179 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 180 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 181 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 186 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 187 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 188 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 189 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 190 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 195 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 196 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 197 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 202 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 203 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 204 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 205 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 206 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 211 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 212 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 213 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 214 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 215 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 216 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 217 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 218 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 219 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 220 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 221 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 222 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 223 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 224 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 225 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 230 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 231 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 232 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 233 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 234 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 235 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 236 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 241 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 242 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 243 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 244 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 245 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 246 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 247 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 252 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 253 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 254 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 255 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 260 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 265 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 266 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 267 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 268 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 269 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 270 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 271 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 272 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 273 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 278 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 279 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 280 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 281 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 282 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 287 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 288 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 289 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 290 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 291 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 292 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 293 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 294 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 295 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 296 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 297 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 302 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 303 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 304 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 305 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 306 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 307 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 308 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 309 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 310 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 319 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 320 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 321 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 326 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 327 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 328 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 329 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 330 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 335 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 336 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 337 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 342 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 347 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 348 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 349 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 350 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 351 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 352 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 353 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 354 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 355 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 356 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 357 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 358 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 359 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 360 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 361 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 362 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 363 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 364 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 369 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 370 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 371 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 372 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 373 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 374 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 375 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 376 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 377 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 378 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 379 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 380 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 381 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 382 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 383 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 384 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 385 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 386 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 387 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 388 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 389 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 390 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 391 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 392 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 393 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 394 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 395 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 396 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 397 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 402 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 403 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 404 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 409 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 410 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 411 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 412 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 413 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 414 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 415 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 416 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 417 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 418 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 419 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 420 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 421 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 422 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 423 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 424 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 425 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 426 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 427 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 428 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 429 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 430 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 431 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 432 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 433 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 434 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 435 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 436 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 437 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 438 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 439 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 440 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 441 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 442 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 443 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 444 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 445 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 446 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 447 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 448 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 449 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 450 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 451 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 452 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 453 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 454 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 455 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 456 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 457 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 458 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 459 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 460 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 461 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 462 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 463 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 464 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 465 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 466 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 467 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 468 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 473 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 474 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 475 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 480 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 485 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 486 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 487 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 488 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 489 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 490 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 491 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 492 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 493 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 494 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 495 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 496 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 497 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 498 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 499 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 504 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 505 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 506 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 507 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 508 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 509 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 510 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 511 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 512 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 513 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 514 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 515 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 516 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 517 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 518 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 519 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 520 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 521 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 522 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 523 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 524 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 525 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 526 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 527 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 528 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 529 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 530 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 531 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 532 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 533 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 534 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 535 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 536 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 541 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 542 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 543 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 544 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 545 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 546 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 547 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 548 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 549 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 550 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 551 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 552 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 553 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 554 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 559 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 560 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 561 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 562 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 563 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 564 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 565 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 566 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 567 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 568 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 569 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 570 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 575 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 576 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 577 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 578 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 579 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 580 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 581 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 582 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 583 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 584 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 585 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/low/shard_06/denovo162_s20.cif b/soup/full20/parents/low/shard_06/denovo162_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..9adecbafc19f99c375b25e055b5d5d5f64c8b73d --- /dev/null +++ b/soup/full20/parents/low/shard_06/denovo162_s20.cif @@ -0,0 +1,621 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 12 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 13 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 14 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 15 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 16 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 17 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 18 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 23 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 24 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 25 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 26 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 27 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 28 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 29 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 30 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 31 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 32 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 33 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 34 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 35 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 40 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 41 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 42 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 47 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 48 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 49 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 50 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 59 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 60 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 61 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 62 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 67 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 68 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 69 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 74 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 75 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 76 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 81 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 82 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 83 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 84 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 89 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 90 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 91 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 96 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 97 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 98 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 103 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 104 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 105 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 106 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 107 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 108 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 109 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 110 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 111 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 112 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 113 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 114 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 115 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 124 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 125 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 126 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 127 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 128 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 133 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 134 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 135 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 140 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 141 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 142 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 147 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 148 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 149 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 154 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 155 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 156 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 157 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 158 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 163 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 168 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 169 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 170 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 171 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 172 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 177 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 178 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 179 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 184 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 185 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 194 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 195 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 196 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 197 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 198 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 199 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 200 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 201 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 206 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 207 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 212 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 213 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 218 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 219 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 220 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 221 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 222 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 223 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 224 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 229 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 230 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 231 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 232 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 233 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 238 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 239 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 240 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 245 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 246 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 247 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 252 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 253 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 254 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 255 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 256 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 257 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 258 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 263 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 264 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 265 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 266 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 267 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 268 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 269 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 274 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 275 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 276 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 277 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 278 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 279 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 280 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 281 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 282 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 283 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 284 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 285 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 286 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 287 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 288 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 289 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 290 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 291 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 292 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 293 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 294 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 295 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 296 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 297 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 298 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 299 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 300 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 301 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 302 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 303 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 304 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 305 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 306 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 307 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 308 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 309 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 310 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 311 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 312 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 313 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 314 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 315 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 316 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 317 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 318 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 319 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 320 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 321 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 322 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 323 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 328 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 329 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 330 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 335 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 336 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 337 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 338 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 339 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 340 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 341 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 342 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 343 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 344 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 345 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 346 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 347 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 348 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 349 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 350 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 351 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 352 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 353 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 354 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 359 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 360 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 361 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 362 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 363 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 364 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 365 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 366 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 367 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 368 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 369 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 370 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 371 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 372 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 373 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 374 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 375 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 376 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 377 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 378 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 379 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 380 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 381 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 382 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 383 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 384 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 385 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 386 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 387 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 388 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 397 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 398 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 399 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 400 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 401 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 402 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 403 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 404 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 405 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 406 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 407 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 408 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 409 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 410 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 411 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 412 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 413 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 414 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 415 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 416 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 417 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 418 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 419 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 420 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 425 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 426 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 427 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 428 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 429 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 430 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 431 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 432 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 433 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 434 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 435 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 436 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 437 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 438 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 439 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 440 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 441 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 442 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 443 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 444 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 445 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 446 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 447 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 448 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 449 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 450 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 451 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 452 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 453 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 454 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 455 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 456 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 457 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 458 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 459 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 460 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 461 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 462 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 463 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 464 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 465 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 466 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 467 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 468 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 469 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 470 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 471 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 472 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 473 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 474 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 475 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 476 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 477 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 478 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 479 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 480 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 481 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 482 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 483 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 484 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 489 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 490 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 491 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 492 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 493 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 494 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 495 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 496 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 497 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 498 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 499 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 500 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 501 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 502 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 503 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 504 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 505 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 506 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 507 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 512 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 513 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 514 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 519 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 520 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 521 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 522 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 523 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 528 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 529 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 530 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 535 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 536 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 537 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 538 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 539 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 540 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 541 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 542 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 543 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 544 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 545 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 546 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 547 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 548 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 549 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 550 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 551 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 552 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 553 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 554 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 555 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 556 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 557 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 558 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 559 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 560 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 561 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 562 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 563 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 564 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 565 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 566 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 567 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 568 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 569 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 570 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 571 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 572 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 573 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 574 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 575 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 576 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 577 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 578 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 579 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 580 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 581 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 582 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 583 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 584 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 585 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 586 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 587 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 588 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 589 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 594 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 595 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 596 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 597 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 598 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 599 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 600 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 601 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 602 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 603 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 604 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 605 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_06/denovo199_s20.cif b/soup/full20/parents/low/shard_06/denovo199_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2883db7dc93ce7889d784bf956aac01b16a03d2f --- /dev/null +++ b/soup/full20/parents/low/shard_06/denovo199_s20.cif @@ -0,0 +1,613 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 14 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 19 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 24 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 25 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 26 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 31 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 32 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 33 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 34 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 35 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 36 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 37 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 38 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 39 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 40 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 41 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 42 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 43 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 44 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 45 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 46 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 51 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 52 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 53 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 54 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 55 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 60 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 65 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 66 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 67 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 68 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 69 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 70 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 71 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 72 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 73 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 74 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 75 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 80 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 81 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 82 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 83 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 84 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 89 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 90 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 91 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 92 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 97 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 98 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 99 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 100 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 101 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 102 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 103 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 108 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 109 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 110 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 111 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 116 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 117 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 118 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 119 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 124 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 125 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 126 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 127 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 132 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 133 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 134 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 139 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 140 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 141 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 146 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 147 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 148 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 149 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 154 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 155 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 156 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 157 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 158 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 167 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 172 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 173 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 174 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 175 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 176 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 177 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 178 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 183 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 184 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 185 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 186 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 187 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 200 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 201 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 206 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 207 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 208 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 209 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 210 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 211 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 212 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 217 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 218 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 219 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 224 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 225 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 226 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 227 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 228 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 229 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 230 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 231 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 232 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 233 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 234 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 235 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 236 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 237 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 238 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 243 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 244 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 245 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 246 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 247 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 248 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 249 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 254 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 255 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 256 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 257 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 258 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 259 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 260 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 261 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 262 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 263 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 264 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 269 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 274 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 275 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 276 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 277 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 278 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 279 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 280 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 281 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 282 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 283 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 284 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 285 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 286 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 287 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 288 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 289 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 290 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 291 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 292 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 293 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 294 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 299 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 300 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 301 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 302 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 303 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 304 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 305 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 306 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 307 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 308 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 313 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 314 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 315 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 316 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 317 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 322 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 323 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 324 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 329 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 330 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 335 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 336 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 337 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 338 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 339 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 340 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 341 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 342 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 343 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 344 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 345 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 346 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 347 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 348 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 349 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 350 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 351 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 352 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 353 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 354 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 355 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 356 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 361 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 362 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 363 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 368 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 369 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 370 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 375 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 376 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 377 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 378 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 379 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 384 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 389 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 390 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 391 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 392 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 393 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 398 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 399 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 400 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 401 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 402 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 403 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 404 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 405 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 406 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 407 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 408 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 409 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 410 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 411 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 412 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 413 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 414 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 415 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 416 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 417 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 418 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 419 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 420 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 421 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 422 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 423 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 424 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 425 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 426 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 427 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 428 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 429 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 430 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 431 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 432 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 433 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 434 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 435 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 436 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 437 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 438 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 439 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 440 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 441 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 442 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 443 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 444 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 445 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 446 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 447 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 448 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 449 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 450 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 451 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 452 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 453 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 454 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 455 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 456 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 457 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 462 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 463 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 464 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 465 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 466 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 467 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 468 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 469 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 470 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 471 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 472 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 473 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 474 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 475 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 476 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 477 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 478 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 479 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 480 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 481 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 482 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 483 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 484 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 485 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 486 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 487 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 488 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 489 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 490 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 491 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 492 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 493 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 494 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 495 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 496 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 497 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 498 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 499 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 500 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 501 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 502 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 503 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 504 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 505 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 506 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 511 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 512 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 513 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 514 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 515 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 516 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 517 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 518 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 519 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 520 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 521 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 522 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 527 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 528 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 529 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 530 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 531 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 536 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 537 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 538 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 539 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 540 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 541 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 542 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 543 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 544 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 545 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 546 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 547 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 548 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 549 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 550 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 551 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 552 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 553 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 554 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 555 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 556 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 557 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 558 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 563 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 564 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 565 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 566 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 567 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 568 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 569 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 570 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 571 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 572 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 573 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 574 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 575 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 576 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 577 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 578 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 583 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 584 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 585 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 586 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 587 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 588 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 589 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 590 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 591 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 592 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 593 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 594 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 595 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 596 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 597 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/full20/parents/low/shard_06/denovo36_s20.cif b/soup/full20/parents/low/shard_06/denovo36_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f87d406a8adad0ca857d592ab54280b6e65a9fba --- /dev/null +++ b/soup/full20/parents/low/shard_06/denovo36_s20.cif @@ -0,0 +1,602 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 15 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 16 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 43 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 44 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 49 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 50 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 51 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 56 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 57 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 58 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 59 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 60 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 61 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 62 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 67 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 68 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 69 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 74 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 75 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 80 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 81 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 82 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 83 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 84 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 89 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 90 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 91 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 92 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 93 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 102 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 103 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 104 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 109 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 110 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 111 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 112 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 113 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 118 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 119 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 120 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 121 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 122 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 127 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 128 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 129 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 130 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 135 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 136 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 137 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 142 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 143 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 144 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 145 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 146 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 155 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 156 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 157 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 162 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 163 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 164 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 169 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 170 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 171 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 176 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 177 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 178 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 179 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 180 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 185 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 186 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 187 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 188 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 189 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 190 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 191 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 192 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 193 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 194 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 195 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 196 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 197 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 198 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 199 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 200 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 201 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 202 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 203 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 204 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 205 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 206 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 207 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 212 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 213 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 214 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 215 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 216 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 217 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 218 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 219 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 220 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 221 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 222 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 223 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 224 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 225 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 226 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 227 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 228 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 229 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 230 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 231 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 232 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 233 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 234 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 235 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 236 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 237 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 238 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 239 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 240 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 241 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 242 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 243 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 244 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 245 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 246 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 247 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 248 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 249 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 250 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 251 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 252 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 253 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 254 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 255 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 256 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 257 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 258 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 259 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 260 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 261 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 262 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 263 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 264 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 265 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 266 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 267 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 268 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 269 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 270 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 271 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 272 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 273 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 274 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 275 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 276 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 277 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 278 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 279 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 280 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 281 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 282 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 283 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 284 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 285 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 286 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 287 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 296 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 297 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 298 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 299 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 300 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 305 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 306 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 307 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 308 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 309 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 310 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 311 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 312 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 313 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 314 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 315 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 316 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 317 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 318 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 319 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 320 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 321 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 322 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 323 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 324 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 325 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 326 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 327 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 328 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 329 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 330 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 331 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 332 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 333 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 334 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 335 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 336 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 337 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 338 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 339 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 340 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 341 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 342 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 343 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 344 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 345 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 346 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 347 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 348 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 349 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 350 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 351 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 352 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 353 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 354 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 355 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 356 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 357 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 358 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 359 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 360 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 361 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 362 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 363 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 364 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 365 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 366 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 367 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 368 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 369 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 370 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 371 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 372 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 373 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 374 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 375 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 376 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 377 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 378 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 379 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 380 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 381 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 382 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 383 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 384 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 385 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 386 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 387 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 388 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 389 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 390 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 391 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 392 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 393 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 394 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 395 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 396 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 397 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 398 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 399 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 400 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 401 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 402 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 403 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 404 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 405 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 406 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 407 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 408 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 409 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 410 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 411 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 412 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 413 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 414 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 415 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 416 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 417 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 418 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 419 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 420 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 421 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 422 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 423 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 424 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 425 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 426 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 427 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 428 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 429 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 430 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 431 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 432 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 433 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 434 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 435 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 436 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 437 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 438 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 439 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 444 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 445 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 446 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 447 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 452 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 453 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 454 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 455 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 456 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 457 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 458 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 459 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 460 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 461 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 462 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 463 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 464 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 465 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 466 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 467 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 468 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 473 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 474 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 475 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 476 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 477 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 478 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 479 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 480 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 481 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 482 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 483 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 484 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 485 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 486 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 487 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 488 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 489 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 490 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 491 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 492 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 493 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 494 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 499 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 500 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 501 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 506 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 515 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 516 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 517 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 518 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 519 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 520 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 521 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 526 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 527 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 528 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 529 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 530 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 531 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 532 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 533 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 534 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 535 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 536 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 537 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 538 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 539 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 540 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 541 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 542 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 543 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 544 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 545 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 546 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 547 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 548 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 549 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 550 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 551 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 552 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 553 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 554 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 555 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 556 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 557 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 558 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 563 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 564 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 565 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 566 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 567 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 568 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 569 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 570 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 571 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 572 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 573 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 574 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 575 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 576 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 577 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 578 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 579 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 580 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 581 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 582 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 583 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 584 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 585 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 586 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_06/denovo43_s20.cif b/soup/full20/parents/low/shard_06/denovo43_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5c06a367901f086392c32e4fa377d991a1c2f2a7 --- /dev/null +++ b/soup/full20/parents/low/shard_06/denovo43_s20.cif @@ -0,0 +1,608 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 13 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 14 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 15 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 16 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 28 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 29 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 34 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 47 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 48 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 49 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 50 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 51 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 52 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 53 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 58 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 59 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 60 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 61 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 62 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 63 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 64 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 69 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 70 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 71 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 72 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 73 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 78 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 79 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 80 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 85 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 86 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 87 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 92 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 93 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 94 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 95 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 96 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 101 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 110 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 111 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 112 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 113 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 118 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 119 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 120 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 125 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 126 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 127 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 128 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 129 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 130 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 131 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 132 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 133 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 134 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 135 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 136 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 141 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 142 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 143 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 144 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 145 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 150 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 151 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 156 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 157 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 158 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 159 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 160 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 161 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 162 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 167 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 168 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 169 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 170 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 171 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 172 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 173 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 174 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 175 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 176 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 177 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 178 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 179 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 180 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 181 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 182 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 183 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 184 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 185 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 186 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 191 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 192 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 193 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 194 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 195 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 196 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 197 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 198 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 199 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 200 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 201 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 202 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 203 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 204 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 205 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 206 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 207 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 208 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 213 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 214 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 215 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 220 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 221 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 222 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 223 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 228 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 229 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 230 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 231 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 232 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 233 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 234 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 235 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 236 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 237 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 238 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 243 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 244 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 245 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 246 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 247 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 252 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 253 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 254 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 259 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 260 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 269 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 270 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 271 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 272 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 277 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 282 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 283 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 284 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 285 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 286 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 287 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 288 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 293 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 294 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 295 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 296 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 297 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 298 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 299 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 304 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 305 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 306 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 311 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 312 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 313 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 314 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 315 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 316 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 317 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 318 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 319 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 320 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 321 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 326 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 327 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 328 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 329 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 330 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 335 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 336 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 337 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 342 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 343 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 344 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 345 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 346 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 347 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 348 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 349 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 350 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 351 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 352 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 353 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 354 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 355 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 356 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 357 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 362 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 363 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 364 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 365 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 366 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 367 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 368 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 369 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 370 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 371 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 372 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 373 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 374 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 375 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 376 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 377 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 378 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 379 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 380 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 385 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 386 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 387 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 388 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 389 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 390 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 391 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 392 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 393 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 394 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 395 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 396 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 397 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 398 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 399 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 400 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 401 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 402 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 403 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 404 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 405 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 406 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 407 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 408 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 409 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 410 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 411 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 412 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 413 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 414 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 415 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 416 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 417 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 418 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 419 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 420 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 425 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 426 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 427 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 428 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 429 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 430 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 431 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 432 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 433 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 434 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 435 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 436 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 437 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 438 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 439 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 440 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 441 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 442 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 443 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 444 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 445 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 446 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 451 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 456 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 457 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 458 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 459 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 460 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 465 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 466 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 467 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 468 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 469 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 470 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 471 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 472 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 473 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 474 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 475 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 476 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 477 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 482 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 483 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 484 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 485 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 486 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 487 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 488 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 489 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 490 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 491 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 492 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 493 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 494 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 495 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 496 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 497 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 498 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 503 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 504 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 505 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 506 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 507 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 508 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 509 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 510 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 511 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 512 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 513 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 514 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 515 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 516 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 517 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 518 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 519 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 520 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 521 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 522 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 523 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 524 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 525 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 530 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 531 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 532 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 533 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 534 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 539 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 540 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 541 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 542 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 543 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 544 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 545 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 546 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 547 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 548 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 549 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 550 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 551 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 552 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 553 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 554 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 555 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 556 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 557 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 558 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 559 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 564 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 565 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 566 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 567 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 568 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 569 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 570 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 575 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 576 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 577 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 578 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 579 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 580 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 581 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 582 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 583 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 584 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 585 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 586 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 587 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 588 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 589 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 590 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 591 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 592 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/low/shard_06/denovo64_s20.cif b/soup/full20/parents/low/shard_06/denovo64_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4bfbb9167c091a615d4a35022527375d31f5cb24 --- /dev/null +++ b/soup/full20/parents/low/shard_06/denovo64_s20.cif @@ -0,0 +1,590 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 13 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 14 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 15 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 16 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 29 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 30 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 31 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 32 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 33 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 42 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 43 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 44 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 49 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 50 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 51 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 52 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 53 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 54 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 55 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 60 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 61 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 62 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 67 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 68 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 69 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 70 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 71 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 76 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 77 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 78 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 83 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 84 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 85 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 86 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 87 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 88 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 89 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 90 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 91 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 92 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 93 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 94 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 95 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 96 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 101 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 102 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 103 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 104 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 105 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 106 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 107 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 108 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 109 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 110 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 111 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 112 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 117 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 118 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 123 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 124 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 125 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 126 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 127 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 132 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 133 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 134 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 143 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 148 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 149 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 150 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 151 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 152 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 161 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 162 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 163 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 164 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 165 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 166 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 167 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 168 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 169 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 170 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 171 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 172 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 173 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 174 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 175 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 176 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 177 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 178 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 179 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 180 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 185 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 190 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 191 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 192 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 193 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 194 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 195 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 196 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 197 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 198 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 199 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 204 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 205 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 206 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 211 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 212 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 213 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 214 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 215 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 216 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 217 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 218 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 219 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 220 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 221 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 222 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 223 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 228 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 229 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 230 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 231 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 232 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 233 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 234 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 239 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 240 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 241 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 246 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 247 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 248 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 253 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 254 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 255 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 256 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 257 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 262 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 263 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 264 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 265 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 266 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 267 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 268 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 269 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 270 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 271 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 272 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 273 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 274 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 275 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 276 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 277 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 278 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 279 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 280 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 281 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 282 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 283 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 284 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 289 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 290 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 291 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 292 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 293 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 294 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 295 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 296 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 297 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 298 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 299 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 300 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 301 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 310 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 311 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 312 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 317 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 318 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 323 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 324 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 325 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 330 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 331 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 332 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 333 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 334 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 335 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 336 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 337 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 338 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 339 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 340 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 341 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 342 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 343 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 344 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 345 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 350 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 351 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 352 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 353 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 354 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 355 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 356 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 361 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 362 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 363 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 364 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 365 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 366 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 367 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 372 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 373 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 374 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 379 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 380 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 381 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 382 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 383 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 384 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 385 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 386 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 387 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 388 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 389 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 390 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 391 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 392 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 393 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 398 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 399 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 400 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 401 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 402 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 407 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 412 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 413 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 418 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 419 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 420 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 421 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 422 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 423 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 424 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 425 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 426 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 427 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 428 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 429 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 430 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 431 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 432 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 437 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 438 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 443 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 444 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 445 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 446 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 447 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 452 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 453 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 454 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 455 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 456 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 457 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 458 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 459 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 460 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 461 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 462 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 463 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 464 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 465 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 466 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 471 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 472 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 473 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 474 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 475 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 476 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 477 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 478 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 479 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 480 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 481 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 482 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 483 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 484 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 485 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 486 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 487 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 488 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 489 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 490 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 491 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 492 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 493 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 494 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 495 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 496 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 501 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 502 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 503 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 504 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 505 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 506 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 507 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 508 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 509 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 510 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 511 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 512 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 513 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 514 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 515 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 516 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 517 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 518 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 519 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 520 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 521 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 522 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 523 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 524 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 525 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 530 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 531 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 532 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 533 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 534 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 535 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 536 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 541 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 542 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 543 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 548 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 549 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 554 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 559 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 560 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 561 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 562 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 563 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 564 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 565 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 570 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 571 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 572 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 573 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 574 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/low/shard_06/denovo91_s20.cif b/soup/full20/parents/low/shard_06/denovo91_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a320d3847bd36178130c84f483196c36dc342570 --- /dev/null +++ b/soup/full20/parents/low/shard_06/denovo91_s20.cif @@ -0,0 +1,613 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 14 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 15 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 20 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 21 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 22 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 23 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 24 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 29 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 30 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 31 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 32 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 33 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 38 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 39 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 40 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 45 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 46 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 47 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 48 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 49 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 50 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 51 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 56 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 57 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 58 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 59 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 60 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 65 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 66 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 67 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 68 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 69 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 74 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 79 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 80 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 81 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 82 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 83 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 84 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 85 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 86 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 87 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 88 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 89 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 90 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 91 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 92 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 93 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 94 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 95 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 96 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 97 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 98 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 99 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 100 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 101 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 102 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 103 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 104 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 105 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 106 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 107 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 112 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 113 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 114 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 115 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 116 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 117 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 118 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 119 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 120 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 121 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 122 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 123 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 124 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 125 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 126 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 127 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 128 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 129 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 134 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 135 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 136 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 137 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 138 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 139 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 140 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 141 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 142 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 151 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 152 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 153 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 154 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 155 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 156 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 157 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 158 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 159 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 160 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 161 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 162 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 163 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 164 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 165 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 166 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 167 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 168 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 169 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 170 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 171 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 172 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 173 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 174 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 175 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 176 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 177 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 178 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 179 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 180 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 185 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 186 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 191 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 192 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 193 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 194 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 195 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 196 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 197 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 202 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 211 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 212 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 213 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 214 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 215 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 216 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 217 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 222 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 227 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 228 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 229 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 230 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 231 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 236 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 237 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 238 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 243 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 244 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 245 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 246 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 247 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 248 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 249 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 250 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 251 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 252 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 253 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 254 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 255 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 256 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 257 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 258 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 259 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 260 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 261 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 262 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 263 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 264 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 269 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 270 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 271 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 272 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 273 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 274 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 275 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 276 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 277 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 278 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 279 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 284 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 285 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 286 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 291 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 292 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 293 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 298 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 299 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 300 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 305 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 306 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 307 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 308 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 309 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 314 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 315 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 316 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 317 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 318 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 319 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 320 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 321 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 322 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 323 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 324 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 325 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 326 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 327 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 328 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 329 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 330 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 331 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 332 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 333 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 334 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 335 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 336 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 337 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 338 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 343 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 344 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 345 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 346 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 347 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 348 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 349 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 350 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 351 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 352 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 353 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 354 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 355 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 356 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 361 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 362 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 363 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 364 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 369 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 370 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 371 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 372 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 373 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 378 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 379 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 380 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 381 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 382 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 383 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 384 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 385 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 386 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 387 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 388 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 389 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 390 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 391 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 392 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 393 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 394 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 395 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 396 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 397 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 398 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 399 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 400 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 401 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 402 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 403 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 404 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 405 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 406 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 407 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 408 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 409 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 410 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 411 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 412 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 413 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 414 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 415 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 416 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 417 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 418 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 419 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 420 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 425 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 426 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 427 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 428 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 429 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 430 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 431 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 432 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 433 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 434 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 435 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 436 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 437 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 438 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 439 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 440 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 441 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 442 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 443 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 444 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 449 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 450 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 451 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 456 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 457 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 458 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 459 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 460 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 461 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 462 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 463 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 464 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 465 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 466 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 467 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 468 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 469 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 470 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 471 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 472 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 473 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 474 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 475 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 476 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 481 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 482 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 483 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 484 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 485 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 486 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 487 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 488 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 489 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 490 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 491 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 492 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 493 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 494 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 495 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 496 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 497 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 498 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 499 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 500 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 501 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 502 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 503 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 504 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 505 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 506 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 507 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 508 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 509 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 510 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 511 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 512 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 513 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 514 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 515 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 516 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 517 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 518 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 519 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 520 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 521 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 522 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 523 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 524 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 525 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 526 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 527 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 528 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 529 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 530 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 531 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 532 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 533 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 534 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 535 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 536 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 537 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 538 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 539 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 540 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 541 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 542 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 543 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 544 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 545 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 550 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 551 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 552 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 553 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 554 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 555 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 556 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 557 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 558 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 559 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 560 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 561 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 562 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 563 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 564 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 565 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 566 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 567 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 576 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 577 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 578 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 579 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 580 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 581 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 582 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 583 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 584 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 585 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 586 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 587 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 588 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 589 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 590 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 591 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 592 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 593 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 594 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 595 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 596 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 597 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_06/denovo9_s20.cif b/soup/full20/parents/low/shard_06/denovo9_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3ffa6fc14e11a08f89129e0addcc626d121eeb49 --- /dev/null +++ b/soup/full20/parents/low/shard_06/denovo9_s20.cif @@ -0,0 +1,581 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 12 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 13 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 18 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 19 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 20 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 25 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 30 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 31 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 32 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 33 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 34 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 39 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 40 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 41 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 46 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 47 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 48 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 49 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 50 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 55 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 56 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 61 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 62 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 63 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 64 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 65 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 66 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 67 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 68 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 69 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 70 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 71 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 72 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 73 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 74 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 75 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 80 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 81 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 82 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 83 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 84 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 85 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 86 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 87 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 88 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 89 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 90 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 91 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 92 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 93 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 94 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 95 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 100 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 101 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 102 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 107 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 108 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 109 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 110 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 111 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 112 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 113 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 114 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 115 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 116 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 117 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 122 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 123 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 124 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 125 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 126 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 127 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 128 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 129 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 130 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 131 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 132 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 133 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 134 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 135 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 136 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 137 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 138 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 139 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 144 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 145 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 146 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 151 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 152 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 153 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 158 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 159 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 160 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 165 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 166 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 167 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 168 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 169 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 174 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 175 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 176 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 181 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 182 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 183 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 184 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 185 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 190 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 191 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 192 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 193 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 194 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 195 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 196 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 197 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 198 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 199 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 200 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 201 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 206 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 207 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 208 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 213 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 214 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 215 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 216 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 217 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 218 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 219 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 224 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 225 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 230 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 231 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 232 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 237 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 238 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 239 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 244 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 249 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 250 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 251 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 252 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 253 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 254 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 255 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 256 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 257 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 258 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 259 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 260 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 261 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 262 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 263 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 264 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 265 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 266 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 267 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 268 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 273 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 274 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 275 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 276 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 277 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 278 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 279 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 280 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 281 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 282 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 283 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 284 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 285 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 286 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 287 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 288 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 289 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 290 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 291 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 292 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 293 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 294 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 295 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 296 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 297 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 298 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 299 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 300 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 301 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 302 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 303 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 304 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 305 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 306 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 307 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 308 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 309 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 310 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 311 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 312 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 313 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 314 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 315 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 316 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 317 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 318 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 319 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 320 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 321 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 322 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 323 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 324 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 325 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 326 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 327 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 328 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 329 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 330 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 331 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 332 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 333 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 334 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 335 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 336 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 337 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 338 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 339 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 340 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 341 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 342 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 343 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 344 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 345 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 346 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 347 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 348 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 349 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 350 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 351 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 352 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 353 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 354 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 355 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 356 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 357 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 358 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 359 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 360 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 361 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 362 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 363 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 364 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 365 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 366 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 367 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 368 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 369 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 370 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 371 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 372 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 373 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 374 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 375 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 376 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 377 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 378 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 379 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 380 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 381 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 382 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 383 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 384 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 385 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 386 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 387 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 388 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 389 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 390 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 391 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 392 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 393 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 394 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 395 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 400 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 401 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 402 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 403 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 404 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 405 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 406 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 407 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 408 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 409 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 410 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 411 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 412 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 413 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 414 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 415 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 416 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 417 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 418 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 419 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 420 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 421 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 422 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 423 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 424 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 425 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 426 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 427 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 428 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 429 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 430 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 431 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 432 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 433 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 434 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 435 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 436 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 437 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 438 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 439 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 440 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 441 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 442 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 443 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 444 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 445 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 446 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 447 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 448 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 449 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 454 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 455 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 456 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 457 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 458 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 463 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 464 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 465 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 466 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 467 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 468 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 469 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 470 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 471 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 472 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 473 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 474 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 475 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 476 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 477 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 478 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 479 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 480 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 481 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 482 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 483 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 484 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 485 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 486 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 487 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 488 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 489 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 494 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 495 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 496 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 497 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 502 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 503 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 504 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 509 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 510 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 511 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 516 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 517 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 518 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 519 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 520 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 521 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 522 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 523 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 524 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 525 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 526 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 527 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 528 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 529 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 530 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 531 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 532 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 533 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 534 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 535 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 536 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 537 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 538 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 539 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 540 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 541 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 542 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 543 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 544 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 545 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 546 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 547 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 548 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 549 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 550 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 551 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 552 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 553 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 554 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 555 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 556 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 557 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 558 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 559 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 560 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 561 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 562 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 563 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 564 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 565 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/low/shard_07/denovo124_s20.cif b/soup/full20/parents/low/shard_07/denovo124_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..1ef57ecfb44ce7e3409514fbc1b5c09fa3a90c2c --- /dev/null +++ b/soup/full20/parents/low/shard_07/denovo124_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 14 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 15 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 16 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 21 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 22 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 23 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 24 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 25 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 30 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 31 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 32 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 33 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 34 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 35 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 36 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 41 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 42 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 43 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 44 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 45 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 46 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 47 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 48 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 49 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 50 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 51 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 52 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 53 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 54 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 55 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 56 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 57 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 58 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 59 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 60 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 61 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 62 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 63 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 64 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 65 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 66 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 67 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 68 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 69 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 70 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 71 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 72 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 73 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 74 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 75 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 76 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 81 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 82 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 83 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 84 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 89 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 90 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 91 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 92 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 93 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 94 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 95 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 96 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 97 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 98 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 99 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 104 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 105 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 106 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 107 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 108 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 109 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 110 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 115 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 116 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 117 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 122 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 123 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 128 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 129 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 130 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 139 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 140 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 141 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 142 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 147 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 152 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 153 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 154 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 155 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 156 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 161 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 162 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 163 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 164 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 177 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 182 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 183 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 184 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 185 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 186 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 187 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 188 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 193 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 194 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 195 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 200 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 201 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 202 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 203 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 204 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 205 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 206 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 211 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 212 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 213 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 218 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 219 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 220 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 221 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 222 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 227 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 228 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 233 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 234 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 235 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 244 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 245 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 246 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 247 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 248 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 253 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 254 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 255 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 256 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 257 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 262 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 263 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 264 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 265 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 266 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 267 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 268 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 269 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 270 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 271 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 272 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 273 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 274 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 275 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 276 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 277 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 278 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 279 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 280 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 281 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 282 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 287 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 288 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 289 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 290 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 291 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 292 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 293 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 294 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 295 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 296 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 297 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 298 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 299 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 300 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 301 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 302 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 303 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 304 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 305 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 306 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 307 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 308 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 309 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 310 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 315 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 316 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 317 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 318 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 319 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 324 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 325 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 326 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 327 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 328 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 329 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 330 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 331 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 332 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 333 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 334 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 335 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 336 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 337 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 338 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 343 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 344 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 345 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 350 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 351 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 352 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 353 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 354 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 359 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 360 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 361 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 362 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 363 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 368 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 369 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 370 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 371 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 372 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 373 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 374 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 379 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 380 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 381 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 382 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 383 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 384 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 385 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 386 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 387 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 388 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 389 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 390 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 391 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 392 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 393 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 394 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 395 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 396 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 397 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 398 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 399 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 400 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 401 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 402 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 403 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 404 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 405 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 406 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 407 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 408 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 409 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 410 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 411 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 412 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 413 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 414 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 415 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 416 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 417 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 418 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 419 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 420 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 425 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 426 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 427 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 428 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 429 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 430 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 431 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 432 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 433 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 434 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 435 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 436 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 437 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 438 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 439 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 444 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 449 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 450 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 451 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 456 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 457 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 458 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 459 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 460 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 465 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 466 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 467 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 468 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 469 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 470 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 471 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 472 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 473 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 474 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 475 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 476 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 477 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 478 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 479 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 480 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 481 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 482 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 483 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 484 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 485 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 486 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 487 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 488 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 489 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 490 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 491 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 492 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 493 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 494 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 495 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 496 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 497 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 498 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 499 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 500 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 501 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 502 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 503 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 504 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 505 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 506 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 507 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 508 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 509 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 510 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 511 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 512 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 513 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 514 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 519 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 520 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 521 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 522 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 523 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 528 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 529 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 530 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 535 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 536 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 537 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 542 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 543 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 544 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 545 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 546 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 547 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 548 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 549 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 550 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 555 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 556 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 557 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 558 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 559 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 560 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 561 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 562 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 563 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 564 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 565 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 566 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 571 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 572 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 577 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 578 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 579 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 580 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 581 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 582 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 583 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 584 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 585 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_07/denovo141_s20.cif b/soup/full20/parents/low/shard_07/denovo141_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..94e5f5a150f6fc0a2f1e8d228dcb2ad001d6f36c --- /dev/null +++ b/soup/full20/parents/low/shard_07/denovo141_s20.cif @@ -0,0 +1,607 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 29 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 30 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 35 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 36 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 37 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 38 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 39 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 44 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 49 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 50 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 51 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 56 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 57 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 58 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 59 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 64 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 65 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 66 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 67 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 72 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 77 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 78 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 79 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 80 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 81 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 86 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 87 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 88 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 93 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 94 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 95 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 100 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 101 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 110 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 111 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 112 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 117 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 118 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 119 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 124 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 125 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 126 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 131 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 132 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 133 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 138 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 139 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 140 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 141 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 142 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 147 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 148 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 149 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 150 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 151 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 156 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 157 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 158 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 159 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 160 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 161 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 162 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 167 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 168 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 169 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 174 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 175 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 176 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 181 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 182 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 183 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 184 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 185 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 190 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 191 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 192 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 193 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 194 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 195 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 196 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 197 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 198 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 199 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 204 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 205 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 214 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 215 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 216 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 217 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 218 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 223 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 224 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 225 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 226 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 227 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 232 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 233 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 238 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 239 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 240 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 241 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 242 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 243 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 244 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 245 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 246 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 247 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 248 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 249 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 250 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 251 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 256 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 257 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 258 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 263 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 264 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 265 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 266 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 267 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 268 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 269 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 270 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 271 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 272 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 273 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 278 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 279 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 280 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 281 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 286 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 287 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 288 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 289 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 290 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 291 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 292 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 293 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 294 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 295 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 296 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 297 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 298 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 299 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 300 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 301 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 302 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 303 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 304 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 305 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 306 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 307 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 308 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 309 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 310 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 311 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 312 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 313 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 314 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 315 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 316 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 317 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 322 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 323 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 324 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 325 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 326 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 327 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 328 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 329 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 330 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 335 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 336 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 337 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 338 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 339 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 340 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 341 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 342 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 343 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 344 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 345 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 350 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 351 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 352 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 353 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 358 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 359 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 360 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 365 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 366 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 367 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 368 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 369 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 374 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 375 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 376 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 377 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 378 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 379 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 380 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 381 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 382 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 383 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 384 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 385 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 386 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 387 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 388 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 389 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 390 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 391 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 392 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 393 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 394 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 395 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 396 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 397 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 398 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 399 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 400 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 401 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 402 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 403 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 404 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 405 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 406 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 407 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 408 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 409 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 410 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 411 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 412 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 413 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 414 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 415 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 416 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 417 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 418 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 419 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 420 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 421 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 422 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 423 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 428 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 429 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 430 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 431 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 432 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 437 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 438 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 439 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 440 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 441 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 442 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 443 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 444 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 449 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 450 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 451 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 456 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 457 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 458 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 459 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 460 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 461 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 462 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 463 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 464 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 465 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 466 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 467 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 468 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 473 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 478 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 479 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 480 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 481 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 482 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 483 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 484 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 489 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 490 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 491 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 492 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 497 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 498 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 499 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 500 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 501 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 506 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 507 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 508 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 509 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 510 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 511 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 512 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 513 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 514 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 515 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 516 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 517 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 518 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 519 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 520 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 521 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 522 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 523 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 528 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 529 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 534 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 535 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 536 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 537 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 538 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 539 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 544 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 545 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 546 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 547 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 548 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 549 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 550 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 555 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 556 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 557 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 558 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 559 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 564 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 565 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 566 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 575 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 576 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 577 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 578 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 583 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 584 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 585 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 586 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 587 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 588 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 589 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 590 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 591 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_07/denovo168_s20.cif b/soup/full20/parents/low/shard_07/denovo168_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4d3e147d637f77d9d09f71effe5112625bae7ef2 --- /dev/null +++ b/soup/full20/parents/low/shard_07/denovo168_s20.cif @@ -0,0 +1,604 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 15 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 16 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 17 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 18 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 23 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 24 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 25 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 26 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 27 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 36 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 37 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 38 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 47 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 48 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 49 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 54 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 55 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 60 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 61 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 62 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 67 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 68 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 69 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 70 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 75 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 76 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 77 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 78 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 83 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 84 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 85 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 86 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 87 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 92 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 93 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 94 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 99 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 100 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 105 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 106 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 115 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 116 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 117 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 118 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 119 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 124 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 125 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 126 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 131 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 132 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 133 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 138 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 139 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 140 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 141 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 142 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 147 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 148 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 149 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 150 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 155 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 156 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 157 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 158 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 159 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 160 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 161 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 166 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 167 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 168 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 173 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 174 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 175 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 176 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 177 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 178 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 179 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 184 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 185 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 186 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 187 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 188 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 193 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 194 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 195 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 200 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 201 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 202 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 203 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 204 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 205 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 206 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 207 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 208 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 209 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 214 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 215 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 216 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 217 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 218 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 219 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 220 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 221 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 222 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 223 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 224 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 229 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 230 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 231 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 232 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 233 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 234 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 235 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 240 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 241 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 242 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 247 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 248 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 249 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 254 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 255 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 256 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 261 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 262 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 263 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 264 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 265 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 266 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 267 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 272 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 273 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 274 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 279 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 280 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 281 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 282 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 283 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 284 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 285 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 286 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 287 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 288 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 289 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 290 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 291 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 292 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 293 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 294 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 295 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 296 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 297 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 298 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 299 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 300 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 301 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 306 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 307 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 308 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 309 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 314 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 315 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 316 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 317 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 318 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 319 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 320 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 321 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 322 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 323 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 324 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 325 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 326 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 327 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 328 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 329 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 330 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 331 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 332 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 337 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 338 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 343 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 344 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 345 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 346 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 347 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 348 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 349 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 350 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 351 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 352 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 353 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 354 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 359 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 360 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 361 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 362 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 367 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 372 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 373 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 374 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 375 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 376 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 381 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 382 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 383 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 388 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 389 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 390 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 391 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 392 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 397 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 398 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 399 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 408 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 409 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 410 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 411 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 412 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 413 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 414 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 415 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 416 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 417 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 418 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 419 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 424 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 425 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 426 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 439 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 440 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 441 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 442 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 447 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 448 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 449 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 450 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 451 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 452 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 453 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 454 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 455 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 456 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 457 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 458 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 459 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 460 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 461 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 462 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 463 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 464 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 465 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 466 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 467 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 468 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 473 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 474 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 475 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 476 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 477 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 482 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 483 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 484 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 485 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 486 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 487 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 488 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 489 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 490 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 491 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 492 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 493 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 494 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 495 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 496 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 497 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 498 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 499 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 500 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 501 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 502 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 507 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 508 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 509 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 510 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 511 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 516 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 517 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 518 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 519 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 520 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 521 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 522 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 523 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 524 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 529 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 530 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 531 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 532 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 533 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 534 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 535 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 536 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 537 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 538 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 539 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 540 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 541 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 542 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 543 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 544 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 545 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 546 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 547 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 548 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 549 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 550 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 551 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 552 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 553 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 554 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 555 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 556 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 557 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 558 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 559 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 564 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 565 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 566 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 567 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 568 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 569 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 570 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 571 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 572 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 573 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 574 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 575 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 576 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 577 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 578 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 579 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 580 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 581 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 582 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 583 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 584 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 585 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 586 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 587 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 588 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_07/denovo21_s20.cif b/soup/full20/parents/low/shard_07/denovo21_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..49a7fa08c12b52cda46cb3dddd3400185ffcbc89 --- /dev/null +++ b/soup/full20/parents/low/shard_07/denovo21_s20.cif @@ -0,0 +1,578 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 10 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 15 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 16 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 17 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 18 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 19 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 20 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 21 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 22 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 23 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 24 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 25 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 30 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 31 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 32 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 41 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 42 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 47 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 48 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 49 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 50 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 51 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 52 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 53 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 58 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 59 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 60 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 65 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 66 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 67 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 68 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 69 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 74 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 75 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 76 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 77 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 82 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 83 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 84 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 85 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 86 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 91 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 92 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 97 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 98 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 99 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 104 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 105 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 106 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 107 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 108 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 113 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 114 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 115 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 116 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 117 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 118 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 119 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 124 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 125 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 126 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 131 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 132 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 133 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 138 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 139 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 140 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 145 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 146 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 147 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 152 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 153 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 154 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 155 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 156 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 165 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 166 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 167 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 172 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 173 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 174 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 179 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 180 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 181 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 190 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 191 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 192 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 197 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 198 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 199 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 200 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 201 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 202 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 203 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 204 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 205 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 206 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 207 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 212 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 213 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 214 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 215 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 216 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 217 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 218 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 219 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 220 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 221 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 222 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 223 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 224 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 225 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 226 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 231 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 232 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 233 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 234 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 235 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 236 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 237 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 238 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 239 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 240 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 241 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 242 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 243 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 244 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 245 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 246 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 247 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 248 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 249 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 250 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 251 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 252 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 253 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 254 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 255 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 256 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 257 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 258 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 259 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 260 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 261 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 262 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 263 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 264 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 265 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 266 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 267 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 268 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 269 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 270 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 271 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 272 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 273 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 274 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 275 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 276 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 277 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 278 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 279 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 280 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 281 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 282 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 283 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 284 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 285 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 286 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 287 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 288 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 289 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 290 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 291 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 292 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 293 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 294 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 295 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 296 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 297 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 298 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 299 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 300 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 301 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 302 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 303 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 304 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 305 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 306 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 307 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 308 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 309 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 310 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 311 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 312 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 313 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 314 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 315 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 316 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 317 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 318 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 319 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 320 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 321 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 322 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 323 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 324 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 325 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 326 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 327 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 328 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 329 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 330 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 331 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 332 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 333 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 334 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 335 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 336 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 337 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 338 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 339 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 340 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 341 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 342 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 343 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 344 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 345 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 346 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 347 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 348 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 349 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 350 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 351 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 352 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 353 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 354 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 355 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 356 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 357 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 358 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 359 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 360 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 361 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 362 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 363 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 364 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 365 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 366 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 367 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 368 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 369 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 370 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 371 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 372 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 373 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 374 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 375 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 380 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 381 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 382 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 383 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 384 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 385 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 386 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 387 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 388 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 389 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 390 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 391 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 392 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 393 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 394 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 395 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 396 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 397 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 398 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 399 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 400 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 401 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 402 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 403 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 404 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 405 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 406 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 407 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 408 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 409 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 410 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 411 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 412 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 413 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 414 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 415 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 416 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 417 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 418 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 419 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 420 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 421 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 422 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 423 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 424 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 425 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 426 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 427 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 428 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 429 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 430 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 431 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 436 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 437 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 438 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 439 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 440 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 441 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 442 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 443 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 444 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 445 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 446 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 447 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 448 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 449 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 450 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 451 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 452 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 453 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 454 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 455 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 456 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 457 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 458 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 459 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 464 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 465 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 470 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 475 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 476 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 477 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 478 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 479 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 480 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 481 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 482 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 483 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 484 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 485 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 486 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 487 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 488 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 489 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 490 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 491 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 492 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 493 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 494 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 495 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 496 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 497 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 498 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 499 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 500 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 501 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 502 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 503 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 504 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 505 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 506 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 507 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 508 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 509 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 510 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 511 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 512 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 513 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 514 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 515 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 516 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 517 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 518 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 519 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 520 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 521 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 522 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 523 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 524 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 525 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 526 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 527 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 528 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 529 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 530 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 531 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 532 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 533 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 534 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 535 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 536 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 537 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 538 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 539 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 540 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 541 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 542 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 543 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 544 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 545 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 546 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 547 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 548 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 549 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 550 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 551 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 552 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 553 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 554 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 555 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 556 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 557 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 562 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_07/denovo45_s20.cif b/soup/full20/parents/low/shard_07/denovo45_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a2b38f7ac44656075e3b3cf2e0b3b881700294e8 --- /dev/null +++ b/soup/full20/parents/low/shard_07/denovo45_s20.cif @@ -0,0 +1,571 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 25 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 30 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 31 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 32 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 33 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 34 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 39 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 40 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 41 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 46 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 47 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 48 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 49 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 50 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 51 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 52 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 53 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 54 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 55 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 56 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 57 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 58 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 59 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 60 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 61 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 62 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 63 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 64 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 65 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 66 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 67 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 68 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 69 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 70 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 71 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 72 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 73 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 78 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 79 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 80 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 81 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 82 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 83 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 84 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 85 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 86 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 87 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 88 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 89 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 98 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 99 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 100 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 101 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 102 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 107 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 108 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 109 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 110 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 111 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 116 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 117 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 118 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 119 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 120 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 121 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 122 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 123 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 124 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 125 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 126 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 127 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 128 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 129 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 130 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 131 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 132 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 133 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 134 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 135 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 136 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 137 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 138 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 139 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 144 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 145 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 146 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 151 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 156 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 161 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 162 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 163 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 164 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 165 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 170 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 171 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 172 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 173 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 174 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 175 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 176 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 177 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 178 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 179 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 180 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 181 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 186 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 187 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 188 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 193 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 194 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 195 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 200 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 201 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 202 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 203 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 204 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 209 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 210 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 211 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 212 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 217 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 218 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 223 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 224 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 225 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 226 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 227 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 228 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 229 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 230 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 231 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 232 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 233 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 234 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 239 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 240 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 241 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 242 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 243 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 244 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 245 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 246 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 247 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 248 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 253 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 254 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 255 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 256 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 257 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 258 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 259 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 260 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 261 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 266 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 267 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 268 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 273 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 274 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 275 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 276 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 277 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 278 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 279 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 284 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 285 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 286 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 287 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 288 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 289 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 290 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 291 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 292 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 293 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 294 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 295 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 296 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 297 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 298 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 299 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 300 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 301 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 302 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 303 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 304 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 305 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 306 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 307 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 308 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 309 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 310 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 311 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 312 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 313 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 314 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 315 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 316 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 317 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 318 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 319 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 320 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 321 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 322 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 323 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 324 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 325 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 326 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 327 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 328 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 329 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 330 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 331 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 332 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 333 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 334 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 335 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 336 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 337 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 338 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 339 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 340 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 341 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 342 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 343 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 344 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 345 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 346 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 347 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 348 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 349 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 350 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 351 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 352 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 353 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 354 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 355 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 356 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 357 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 358 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 359 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 360 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 361 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 362 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 363 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 364 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 365 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 366 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 367 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 368 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 369 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 370 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 371 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 372 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 373 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 374 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 375 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 376 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 377 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 378 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 383 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 384 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 385 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 386 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 387 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 388 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 389 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 390 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 391 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 392 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 393 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 394 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 395 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 400 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 401 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 402 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 403 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 404 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 405 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 406 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 407 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 412 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 413 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 414 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 415 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 416 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 417 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 418 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 419 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 420 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 421 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 422 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 423 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 424 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 425 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 426 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 427 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 428 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 429 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 430 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 431 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 432 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 433 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 434 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 435 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 436 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 437 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 438 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 439 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 440 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 441 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 442 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 443 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 444 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 445 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 446 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 447 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 448 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 449 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 450 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 451 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 452 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 453 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 454 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 455 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 456 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 457 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 458 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 459 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 460 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 461 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 462 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 463 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 464 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 465 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 466 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 467 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 468 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 469 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 470 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 471 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 472 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 473 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 474 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 475 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 476 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 477 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 478 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 479 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 480 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 481 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 482 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 483 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 484 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 485 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 486 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 487 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 488 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 489 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 490 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 491 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 492 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 493 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 494 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 495 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 496 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 497 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 498 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 499 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 500 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 501 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 502 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 503 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 504 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 505 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 506 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 507 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 508 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 509 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 510 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 511 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 512 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 513 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 514 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 515 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 520 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 521 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 522 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 523 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 524 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 525 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 526 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 527 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 528 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 529 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 530 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 531 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 532 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 533 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 534 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 535 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 536 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 537 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 538 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 539 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 540 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 541 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 542 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 543 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 544 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 545 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 546 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 547 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 548 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 549 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 550 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 551 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 552 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 553 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 554 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 555 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_07/denovo48_s20.cif b/soup/full20/parents/low/shard_07/denovo48_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..def8bd2e6fbf20fd2d9ee3a269e5fa616663aaf9 --- /dev/null +++ b/soup/full20/parents/low/shard_07/denovo48_s20.cif @@ -0,0 +1,588 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 10 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 15 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 16 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 17 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 18 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 19 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 20 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 21 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 26 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 27 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 28 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 33 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 34 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 35 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 36 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 37 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 42 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 43 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 44 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 49 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 50 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 51 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 56 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 73 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 74 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 75 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 80 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 81 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 82 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 83 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 84 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 89 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 90 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 95 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 96 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 97 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 98 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 99 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 100 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 101 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 102 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 103 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 104 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 105 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 110 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 111 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 120 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 121 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 122 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 123 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 124 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 125 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 126 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 127 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 128 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 133 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 134 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 135 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 136 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 137 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 138 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 139 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 140 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 141 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 142 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 143 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 144 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 145 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 146 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 147 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 148 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 149 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 150 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 151 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 152 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 153 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 154 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 155 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 156 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 157 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 158 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 159 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 160 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 161 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 166 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 167 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 168 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 169 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 174 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 175 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 176 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 177 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 182 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 183 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 184 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 185 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 186 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 187 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 188 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 189 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 190 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 195 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 200 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 201 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 202 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 203 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 204 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 205 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 206 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 207 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 212 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 213 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 214 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 215 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 216 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 217 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 218 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 219 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 220 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 221 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 222 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 223 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 224 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 225 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 226 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 227 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 228 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 229 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 230 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 231 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 232 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 233 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 234 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 235 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 236 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 237 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 238 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 239 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 240 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 241 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 242 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 243 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 244 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 245 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 246 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 247 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 248 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 249 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 250 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 251 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 252 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 253 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 254 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 255 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 256 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 257 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 258 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 259 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 260 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 261 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 262 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 263 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 264 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 265 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 266 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 267 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 268 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 269 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 270 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 271 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 272 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 273 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 274 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 275 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 276 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 277 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 278 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 279 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 284 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 285 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 286 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 287 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 288 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 289 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 290 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 291 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 292 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 293 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 294 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 295 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 296 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 297 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 298 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 299 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 300 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 301 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 302 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 303 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 304 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 305 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 306 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 307 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 308 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 309 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 310 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 311 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 312 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 313 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 314 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 315 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 316 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 317 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 318 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 319 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 320 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 321 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 322 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 323 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 324 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 325 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 326 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 327 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 328 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 329 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 330 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 331 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 332 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 333 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 334 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 335 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 336 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 337 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 338 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 339 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 340 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 341 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 342 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 343 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 344 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 345 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 346 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 347 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 348 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 349 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 350 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 351 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 356 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 357 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 358 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 359 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 360 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 361 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 362 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 363 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 368 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 369 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 370 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 371 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 372 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 373 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 374 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 375 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 376 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 377 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 378 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 383 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 384 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 385 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 386 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 387 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 388 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 389 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 390 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 391 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 392 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 393 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 394 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 395 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 400 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 401 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 402 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 403 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 404 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 405 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 406 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 407 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 408 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 409 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 410 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 415 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 416 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 417 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 418 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 419 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 424 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 425 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 426 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 427 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 428 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 429 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 430 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 431 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 432 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 433 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 434 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 435 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 436 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 437 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 438 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 439 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 440 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 441 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 442 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 443 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 444 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 445 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 446 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 447 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 448 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 449 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 450 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 451 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 452 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 453 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 454 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 455 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 456 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 457 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 458 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 459 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 460 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 461 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 462 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 463 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 464 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 465 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 470 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 471 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 472 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 473 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 474 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 475 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 476 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 477 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 478 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 479 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 480 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 481 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 482 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 483 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 484 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 485 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 486 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 487 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 488 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 489 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 490 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 491 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 492 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 493 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 494 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 495 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 496 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 497 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 502 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 503 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 504 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 505 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 506 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 507 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 508 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 509 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 510 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 511 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 512 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 517 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 518 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 519 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 520 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 521 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 522 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 523 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 524 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 525 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 526 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 527 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 528 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 529 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 530 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 531 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 532 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 533 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 534 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 535 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 536 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 537 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 538 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 543 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 544 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 545 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 546 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 547 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 552 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 553 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 554 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 555 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 556 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 557 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 558 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 559 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 560 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 561 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 562 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 563 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 564 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 565 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 566 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 567 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 568 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 569 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 570 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 571 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 572 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/low/shard_07/denovo52_s20.cif b/soup/full20/parents/low/shard_07/denovo52_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..fefd608bb73426a815d22c376217124dca8f69af --- /dev/null +++ b/soup/full20/parents/low/shard_07/denovo52_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 17 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 18 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 19 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 20 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 21 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 22 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 23 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 28 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 29 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 30 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 31 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 32 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 37 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 42 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 43 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 44 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 49 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 50 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 51 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 56 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 69 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 70 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 71 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 72 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 73 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 74 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 75 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 84 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 85 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 86 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 91 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 92 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 93 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 98 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 103 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 104 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 105 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 106 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 107 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 108 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 109 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 114 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 115 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 120 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 121 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 126 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 127 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 128 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 129 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 130 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 139 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 140 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 141 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 142 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 143 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 148 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 149 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 150 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 151 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 152 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 153 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 154 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 159 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 160 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 161 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 162 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 171 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 172 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 173 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 174 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 175 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 176 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 177 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 178 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 179 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 180 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 185 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 190 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 191 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 192 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 193 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 194 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 195 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 196 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 197 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 198 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 199 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 200 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 201 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 202 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 207 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 208 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 209 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 210 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 211 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 212 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 213 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 214 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 215 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 216 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 217 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 222 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 223 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 224 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 225 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 226 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 227 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 228 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 229 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 230 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 231 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 232 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 233 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 234 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 235 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 236 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 237 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 238 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 239 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 240 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 241 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 242 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 243 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 244 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 245 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 246 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 247 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 248 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 253 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 254 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 255 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 256 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 257 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 258 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 259 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 260 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 261 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 262 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 263 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 264 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 265 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 266 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 271 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 272 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 273 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 274 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 275 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 276 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 277 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 278 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 283 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 284 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 285 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 286 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 287 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 288 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 289 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 294 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 295 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 296 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 301 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 302 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 303 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 304 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 305 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 310 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 311 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 312 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 317 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 318 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 319 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 320 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 321 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 322 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 323 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 324 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 325 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 326 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 327 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 328 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 329 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 330 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 331 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 332 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 333 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 334 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 335 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 340 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 341 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 342 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 347 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 348 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 349 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 354 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 355 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 356 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 361 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 362 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 363 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 364 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 365 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 366 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 367 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 368 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 369 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 370 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 371 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 372 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 373 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 374 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 375 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 376 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 377 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 378 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 379 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 384 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 385 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 386 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 387 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 388 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 389 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 390 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 391 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 392 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 393 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 394 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 399 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 400 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 401 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 402 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 403 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 404 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 409 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 410 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 411 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 412 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 413 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 414 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 415 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 416 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 417 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 418 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 419 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 420 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 421 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 422 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 423 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 424 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 425 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 426 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 427 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 428 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 429 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 430 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 435 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 440 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 441 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 442 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 447 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 448 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 449 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 450 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 451 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 452 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 453 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 454 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 455 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 456 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 457 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 458 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 459 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 460 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 461 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 462 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 463 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 464 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 465 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 466 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 467 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 472 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 473 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 474 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 475 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 476 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 477 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 478 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 479 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 480 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 485 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 486 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 487 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 488 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 489 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 490 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 491 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 492 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 493 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 494 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 495 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 496 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 497 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 498 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 499 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 508 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 509 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 510 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 515 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 516 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 517 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 518 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 519 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 520 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 521 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 522 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 523 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 524 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 525 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 526 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 527 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 528 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 529 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 530 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 531 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 532 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 533 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 534 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 535 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 536 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 545 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 546 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 547 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 548 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 549 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 550 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 551 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 552 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 553 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 554 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 559 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 560 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 561 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 562 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 563 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 564 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 565 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 570 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 571 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 572 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 573 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 574 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/low/shard_07/denovo53_s20.cif b/soup/full20/parents/low/shard_07/denovo53_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..aeb36aaf817c82c4af9829b25c875ee5ceb7dded --- /dev/null +++ b/soup/full20/parents/low/shard_07/denovo53_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 13 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 14 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 15 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 20 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 25 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 26 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 27 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 28 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 29 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 30 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 31 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 32 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 33 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 34 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 35 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 36 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 41 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 42 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 43 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 44 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 45 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 46 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 47 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 48 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 49 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 50 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 51 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 52 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 53 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 54 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 55 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 56 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 57 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 58 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 59 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 60 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 61 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 62 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 63 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 64 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 65 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 66 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 67 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 68 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 69 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 70 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 71 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 72 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 73 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 74 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 75 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 76 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 77 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 78 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 79 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 80 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 81 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 82 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 83 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 84 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 85 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 86 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 87 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 88 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 89 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 90 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 91 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 92 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 93 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 94 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 95 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 96 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 97 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 98 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 99 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 100 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 101 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 102 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 103 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 104 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 105 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 106 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 107 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 108 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 109 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 110 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 111 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 112 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 113 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 114 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 115 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 116 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 117 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 118 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 119 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 120 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 121 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 122 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 123 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 124 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 125 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 126 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 127 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 128 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 129 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 130 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 131 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 132 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 133 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 134 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 135 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 136 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 137 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 138 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 139 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 140 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 141 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 142 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 143 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 144 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 145 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 150 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 151 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 152 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 153 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 154 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 155 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 156 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 161 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 162 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 163 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 164 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 165 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 170 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 171 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 172 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 173 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 174 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 175 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 176 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 177 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 178 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 179 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 180 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 181 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 182 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 183 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 184 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 185 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 186 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 187 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 188 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 193 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 194 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 195 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 200 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 201 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 202 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 203 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 204 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 209 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 210 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 211 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 216 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 217 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 218 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 219 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 220 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 221 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 222 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 223 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 224 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 225 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 226 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 227 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 228 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 229 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 230 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 231 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 232 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 233 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 234 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 235 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 236 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 237 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 238 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 239 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 240 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 241 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 242 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 243 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 244 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 245 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 246 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 247 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 248 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 253 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 254 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 255 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 256 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 257 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 258 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 259 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 260 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 261 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 262 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 263 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 264 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 265 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 266 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 267 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 268 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 269 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 270 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 271 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 272 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 273 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 274 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 275 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 276 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 277 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 278 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 283 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 284 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 285 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 286 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 287 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 288 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 289 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 290 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 291 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 292 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 293 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 294 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 295 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 296 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 297 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 298 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 299 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 300 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 301 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 306 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 307 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 308 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 309 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 310 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 311 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 312 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 313 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 314 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 315 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 316 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 317 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 318 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 319 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 320 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 321 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 322 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 323 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 324 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 329 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 330 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 331 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 332 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 333 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 334 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 335 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 336 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 337 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 338 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 339 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 340 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 341 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 342 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 343 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 344 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 345 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 346 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 347 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 348 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 349 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 350 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 351 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 352 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 353 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 354 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 355 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 356 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 357 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 362 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 363 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 364 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 365 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 366 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 367 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 368 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 369 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 370 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 371 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 372 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 373 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 374 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 375 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 376 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 377 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 378 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 379 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 380 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 381 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 382 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 383 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 384 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 385 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 386 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 387 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 388 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 389 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 390 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 391 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 392 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 393 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 398 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 399 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 400 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 401 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 402 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 403 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 404 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 409 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 410 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 411 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 412 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 413 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 414 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 415 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 416 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 417 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 418 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 423 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 424 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 425 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 426 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 427 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 428 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 429 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 430 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 431 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 432 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 433 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 434 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 435 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 436 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 437 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 438 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 439 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 440 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 441 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 442 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 443 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 444 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 445 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 446 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 447 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 448 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 453 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 454 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 455 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 456 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 457 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 462 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 463 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 464 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 465 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 466 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 467 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 468 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 469 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 470 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 471 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 472 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 473 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 474 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 475 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 476 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 477 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 478 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 479 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 480 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 481 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 482 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 483 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 484 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 489 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 490 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 491 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 496 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 497 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 498 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 503 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 504 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 505 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 506 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 507 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 508 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 509 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 510 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 511 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 512 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 513 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 514 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 515 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 516 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 517 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 518 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 519 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 520 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 521 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 522 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 523 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 524 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 529 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 530 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 531 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 532 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 533 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 534 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 535 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 536 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 537 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 538 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 539 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 544 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 545 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 546 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 547 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 548 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 549 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 550 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 551 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 552 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 553 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 554 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 555 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 556 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 557 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 558 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 559 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 564 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 565 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 566 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 567 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 568 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 569 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 570 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 571 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 572 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 573 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 574 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 575 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 576 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 577 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 578 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 579 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 580 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 581 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 582 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 583 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 584 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 585 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 586 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 587 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 588 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 589 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 590 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 591 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 592 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 593 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 594 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 595 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 596 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/low/shard_07/denovo72_s20.cif b/soup/full20/parents/low/shard_07/denovo72_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3459ec6da8f07907c0f4b0aff6fd58b1227d8d82 --- /dev/null +++ b/soup/full20/parents/low/shard_07/denovo72_s20.cif @@ -0,0 +1,599 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 15 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 16 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 17 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 18 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 19 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 20 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 21 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 22 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 23 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 24 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 25 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 26 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 31 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 32 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 37 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 42 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 47 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 48 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 49 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 50 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 55 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 56 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 57 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 58 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 59 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 60 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 61 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 62 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 63 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 64 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 65 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 66 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 67 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 68 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 69 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 70 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 71 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 72 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 73 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 74 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 75 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 76 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 77 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 78 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 79 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 80 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 81 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 82 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 83 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 84 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 85 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 86 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 87 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 88 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 89 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 90 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 91 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 92 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 93 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 94 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 95 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 96 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 97 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 98 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 99 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 104 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 105 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 106 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 107 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 108 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 109 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 110 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 111 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 112 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 113 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 114 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 115 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 116 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 117 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 122 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 123 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 124 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 125 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 126 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 127 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 128 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 133 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 134 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 135 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 136 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 137 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 138 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 139 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 140 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 141 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 142 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 143 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 144 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 145 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 146 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 147 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 148 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 149 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 150 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 151 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 152 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 153 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 154 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 155 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 156 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 157 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 158 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 159 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 160 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 161 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 162 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 163 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 164 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 165 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 166 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 167 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 168 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 169 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 170 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 175 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 176 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 177 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 178 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 179 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 180 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 181 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 186 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 187 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 188 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 193 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 194 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 195 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 196 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 197 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 198 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 199 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 200 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 205 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 206 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 207 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 208 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 209 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 210 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 211 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 212 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 213 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 214 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 215 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 216 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 217 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 218 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 219 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 220 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 221 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 222 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 223 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 224 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 225 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 226 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 227 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 228 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 229 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 230 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 231 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 232 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 233 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 234 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 235 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 236 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 237 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 238 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 239 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 240 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 241 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 246 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 247 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 248 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 249 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 250 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 251 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 252 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 253 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 254 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 255 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 256 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 257 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 258 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 259 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 260 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 261 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 262 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 263 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 264 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 265 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 266 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 267 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 268 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 269 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 270 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 271 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 272 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 273 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 274 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 275 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 276 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 277 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 278 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 279 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 284 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 285 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 286 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 287 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 288 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 289 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 290 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 291 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 292 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 293 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 294 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 295 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 296 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 297 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 302 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 303 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 304 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 305 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 306 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 307 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 308 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 309 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 310 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 311 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 312 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 313 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 314 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 315 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 316 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 317 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 318 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 319 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 320 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 321 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 322 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 323 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 324 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 325 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 326 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 327 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 328 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 329 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 330 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 331 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 336 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 337 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 338 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 339 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 340 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 341 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 342 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 343 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 344 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 345 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 346 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 347 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 348 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 349 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 350 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 351 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 356 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 357 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 358 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 359 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 360 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 361 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 362 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 363 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 364 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 365 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 366 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 367 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 368 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 369 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 370 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 371 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 372 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 373 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 374 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 375 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 376 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 377 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 378 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 379 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 380 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 381 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 382 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 387 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 388 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 389 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 390 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 391 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 392 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 393 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 394 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 395 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 396 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 397 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 398 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 399 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 400 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 401 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 402 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 403 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 404 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 405 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 406 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 407 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 408 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 409 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 410 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 411 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 412 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 413 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 414 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 415 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 416 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 417 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 418 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 419 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 420 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 421 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 422 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 423 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 424 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 425 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 426 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 427 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 428 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 429 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 434 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 435 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 436 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 437 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 438 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 439 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 440 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 441 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 442 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 443 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 444 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 449 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 450 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 451 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 452 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 453 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 458 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 459 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 460 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 461 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 462 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 463 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 464 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 465 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 466 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 467 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 468 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 469 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 470 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 471 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 472 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 473 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 474 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 475 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 476 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 477 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 478 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 479 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 480 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 481 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 482 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 483 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 484 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 485 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 486 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 487 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 492 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 493 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 494 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 495 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 496 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 497 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 498 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 499 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 504 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 505 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 506 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 507 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 508 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 509 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 510 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 511 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 512 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 513 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 514 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 515 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 516 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 517 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 518 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 519 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 520 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 521 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 522 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 523 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 524 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 525 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 526 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 527 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 528 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 533 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 534 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 535 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 536 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 537 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 538 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 539 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 540 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 541 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 542 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 543 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 544 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 545 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 546 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 547 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 548 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 549 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 550 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 551 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 552 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 553 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 554 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 555 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 556 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 557 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 558 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 559 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 564 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 565 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 566 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 567 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 568 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 569 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 570 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 571 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 572 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 573 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 574 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 575 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 576 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 577 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 581 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 582 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 583 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/full20/parents/low/shard_07/denovo79_s20.cif b/soup/full20/parents/low/shard_07/denovo79_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..60713df74f3b25fc3953afbc6881bc922e4faf50 --- /dev/null +++ b/soup/full20/parents/low/shard_07/denovo79_s20.cif @@ -0,0 +1,564 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 10 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 11 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 12 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 13 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 14 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 15 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 16 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 17 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 18 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 19 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 20 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 21 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 22 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 23 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 24 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 25 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 26 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 27 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 28 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 29 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 30 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 31 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 32 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 33 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 34 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 35 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 36 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 37 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 38 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 39 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 40 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 41 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 42 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 43 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 44 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 45 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 46 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 47 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 48 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 49 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 50 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 51 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 52 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 53 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 54 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 55 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 56 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 57 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 58 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 59 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 60 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 61 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 62 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 63 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 64 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 65 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 66 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 67 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 68 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 69 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 70 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 71 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 72 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 73 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 74 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 75 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 76 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 77 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 78 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 79 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 80 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 81 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 82 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 83 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 84 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 85 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 86 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 87 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 88 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 89 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 90 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 91 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 92 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 93 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 94 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 95 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 96 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 97 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 98 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 99 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 100 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 101 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 102 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 103 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 104 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 105 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 106 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 107 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 108 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 109 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 110 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 111 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 112 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 113 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 114 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 115 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 116 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 117 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 118 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 119 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 120 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 121 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 122 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 123 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 124 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 125 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 126 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 127 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 128 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 129 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 130 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 131 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 132 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 133 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 134 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 135 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 136 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 137 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 138 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 139 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 140 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 141 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 142 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 143 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 144 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 145 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 146 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 147 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 148 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 149 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 150 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 151 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 152 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 153 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 154 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 155 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 156 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 157 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 158 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 159 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 160 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 161 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 162 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 163 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 164 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 165 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 166 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 167 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 168 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 169 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 170 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 171 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 172 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 173 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 174 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 175 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 176 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 177 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 178 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 179 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 180 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 181 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 182 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 183 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 184 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 185 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 186 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 187 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 188 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 189 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 190 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 191 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 192 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 193 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 194 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 195 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 196 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 197 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 198 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 199 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 200 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 201 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 202 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 203 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 204 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 205 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 206 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 207 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 208 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 209 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 210 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 211 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 212 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 213 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 214 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 215 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 216 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 217 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 218 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 219 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 220 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 221 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 222 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 223 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 224 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 225 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 226 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 227 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 228 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 229 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 230 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 231 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 232 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 233 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 234 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 235 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 236 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 237 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 238 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 239 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 240 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 241 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 242 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 243 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 244 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 245 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 246 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 247 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 248 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 249 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 250 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 251 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 252 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 253 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 254 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 255 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 256 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 257 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 258 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 259 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 260 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 261 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 262 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 263 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 264 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 265 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 266 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 267 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 268 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 269 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 270 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 271 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 272 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 273 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 274 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 275 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 276 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 277 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 278 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 279 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 280 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 281 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 282 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 283 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 284 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 285 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 286 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 287 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 288 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 289 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 290 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 291 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 292 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 293 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 294 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 295 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 296 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 297 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 298 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 299 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 300 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 301 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 302 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 303 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 304 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 305 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 306 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 307 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 308 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 309 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 310 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 311 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 312 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 313 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 314 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 315 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 316 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 317 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 318 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 319 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 320 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 321 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 322 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 323 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 324 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 325 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 326 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 327 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 328 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 329 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 330 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 331 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 332 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 333 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 334 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 335 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 336 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 337 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 338 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 339 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 340 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 341 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 342 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 343 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 344 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 345 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 346 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 347 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 348 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 349 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 350 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 351 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 352 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 353 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 354 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 355 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 356 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 357 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 358 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 359 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 360 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 361 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 362 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 363 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 364 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 365 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 366 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 367 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 368 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 369 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 370 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 371 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 372 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 373 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 374 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 375 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 376 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 377 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 378 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 383 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 384 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 385 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 386 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 387 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 388 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 389 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 390 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 391 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 392 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 393 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 394 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 395 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 396 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 397 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 398 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 399 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 400 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 401 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 402 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 403 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 404 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 405 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 406 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 407 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 412 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 413 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 414 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 415 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 416 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 417 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 418 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 419 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 420 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 421 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 422 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 423 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 424 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 425 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 426 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 427 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 428 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 429 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 430 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 431 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 432 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 433 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 434 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 435 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 436 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 437 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 438 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 439 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 440 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 441 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 442 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 443 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 444 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 445 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 446 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 447 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 448 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 449 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 450 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 451 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 452 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 453 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 454 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 455 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 456 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 457 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 458 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 459 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 460 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 461 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 462 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 463 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 464 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 465 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 466 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 467 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 468 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 469 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 470 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 471 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 472 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 473 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 474 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 475 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 476 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 477 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 478 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 479 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 480 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 481 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 482 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 483 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 484 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 485 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 486 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 487 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 488 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 489 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 490 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 491 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 492 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 493 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 494 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 495 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 496 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 497 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 498 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 499 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 500 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 501 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 502 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 503 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 504 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 505 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 506 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 507 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 508 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 509 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 510 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 511 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 512 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 513 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 514 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 515 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 516 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 517 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 518 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 519 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 520 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 521 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 522 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 523 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 524 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 525 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 526 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 527 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 528 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 529 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 530 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 531 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 532 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 533 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 534 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 535 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 536 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 537 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 538 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 539 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 540 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 541 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 542 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 543 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 544 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 545 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 546 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 547 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 548 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_08/denovo100_s20.cif b/soup/full20/parents/low/shard_08/denovo100_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..7a5f3bb46ed31254138ae89eb1771442f79e7abd --- /dev/null +++ b/soup/full20/parents/low/shard_08/denovo100_s20.cif @@ -0,0 +1,586 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 24 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 25 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 26 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 27 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 28 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 41 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 42 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 43 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 44 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 45 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 46 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 47 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 48 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 49 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 50 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 51 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 56 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 57 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 58 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 59 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 60 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 61 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 62 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 63 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 64 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 65 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 66 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 67 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 68 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 69 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 70 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 71 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 72 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 73 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 74 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 75 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 76 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 77 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 78 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 79 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 80 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 81 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 82 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 83 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 84 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 85 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 86 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 87 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 88 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 89 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 90 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 91 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 92 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 93 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 94 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 95 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 96 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 97 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 98 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 99 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 100 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 101 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 102 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 103 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 104 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 105 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 106 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 107 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 108 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 109 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 110 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 111 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 112 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 113 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 114 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 115 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 116 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 117 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 118 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 119 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 120 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 121 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 122 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 123 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 124 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 125 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 126 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 127 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 128 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 129 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 130 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 131 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 132 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 133 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 134 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 135 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 136 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 137 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 138 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 139 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 140 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 141 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 142 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 143 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 144 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 145 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 146 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 147 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 148 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 149 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 150 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 151 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 152 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 153 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 154 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 155 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 156 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 157 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 158 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 159 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 160 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 161 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 162 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 163 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 164 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 165 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 166 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 167 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 168 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 169 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 170 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 171 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 172 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 173 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 174 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 175 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 176 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 177 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 178 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 179 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 180 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 181 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 182 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 183 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 184 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 185 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 186 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 187 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 188 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 189 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 190 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 191 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 192 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 193 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 194 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 195 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 196 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 197 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 198 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 199 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 200 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 201 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 202 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 203 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 204 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 205 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 206 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 207 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 208 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 209 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 210 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 215 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 216 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 217 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 222 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 223 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 224 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 225 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 226 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 231 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 232 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 233 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 234 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 235 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 236 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 237 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 238 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 239 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 240 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 241 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 242 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 243 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 244 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 245 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 246 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 247 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 248 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 249 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 250 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 251 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 252 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 253 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 254 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 255 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 256 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 257 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 258 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 259 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 260 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 261 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 262 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 263 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 264 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 265 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 266 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 267 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 268 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 269 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 270 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 271 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 272 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 273 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 274 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 275 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 276 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 277 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 278 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 279 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 280 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 281 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 282 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 283 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 284 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 285 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 290 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 291 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 292 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 293 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 294 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 295 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 296 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 297 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 298 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 299 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 300 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 301 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 302 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 303 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 304 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 305 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 306 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 307 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 308 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 309 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 310 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 311 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 312 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 313 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 314 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 315 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 316 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 317 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 318 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 319 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 320 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 321 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 322 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 323 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 324 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 325 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 326 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 327 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 328 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 329 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 330 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 331 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 332 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 333 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 334 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 335 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 336 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 337 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 338 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 339 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 340 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 341 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 342 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 343 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 344 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 345 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 346 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 347 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 348 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 349 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 350 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 351 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 356 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 357 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 358 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 359 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 360 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 361 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 362 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 363 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 364 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 365 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 366 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 367 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 368 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 369 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 370 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 371 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 372 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 373 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 374 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 375 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 376 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 377 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 378 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 379 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 380 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 381 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 382 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 387 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 388 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 389 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 390 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 391 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 392 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 393 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 394 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 395 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 396 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 397 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 398 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 399 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 400 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 401 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 402 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 403 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 404 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 405 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 406 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 407 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 408 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 409 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 410 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 411 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 412 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 417 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 418 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 419 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 420 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 421 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 422 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 423 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 424 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 425 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 426 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 427 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 428 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 429 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 430 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 431 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 432 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 433 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 434 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 435 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 436 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 437 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 438 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 439 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 440 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 441 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 442 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 443 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 444 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 445 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 446 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 451 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 452 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 457 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 458 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 463 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 464 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 465 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 466 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 467 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 468 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 469 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 470 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 471 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 472 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 473 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 474 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 475 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 476 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 477 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 478 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 479 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 480 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 481 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 482 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 483 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 484 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 485 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 486 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 487 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 488 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 489 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 490 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 491 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 492 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 493 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 494 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 495 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 496 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 497 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 498 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 499 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 500 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 501 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 502 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 503 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 504 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 509 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 510 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 511 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 512 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 517 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 518 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 519 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 524 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 525 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 526 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 527 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 528 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 529 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 530 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 531 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 532 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 533 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 534 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 535 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 536 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 537 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 538 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 539 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 540 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 541 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 542 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 543 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 544 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 545 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 546 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 547 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 548 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 549 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 550 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 551 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 552 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 553 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 554 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 555 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 556 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 557 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 558 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 559 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 560 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 561 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 562 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 563 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 564 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 565 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 566 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 567 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 568 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 569 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 570 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/full20/parents/low/shard_08/denovo117_s20.cif b/soup/full20/parents/low/shard_08/denovo117_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ecb6951fab27478f590da8b62b1dbd42bc0bd2ad --- /dev/null +++ b/soup/full20/parents/low/shard_08/denovo117_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 21 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 22 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 23 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 24 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 25 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 26 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 27 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 32 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 33 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 34 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 35 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 36 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 37 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 38 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 43 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 44 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 45 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 46 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 47 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 52 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 53 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 54 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 59 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 60 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 65 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 78 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 79 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 80 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 81 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 82 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 83 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 84 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 85 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 86 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 87 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 88 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 89 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 90 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 91 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 92 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 93 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 94 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 95 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 100 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 101 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 102 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 107 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 108 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 109 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 114 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 119 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 120 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 121 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 126 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 127 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 128 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 129 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 130 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 135 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 136 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 137 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 138 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 139 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 140 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 141 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 146 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 147 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 148 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 149 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 154 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 155 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 156 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 161 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 162 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 163 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 164 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 165 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 170 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 171 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 172 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 173 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 174 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 175 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 176 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 177 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 178 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 183 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 184 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 189 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 190 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 195 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 196 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 197 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 198 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 199 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 200 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 201 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 206 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 207 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 208 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 209 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 210 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 211 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 212 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 213 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 214 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 215 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 216 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 217 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 222 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 223 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 224 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 229 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 230 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 231 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 236 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 237 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 238 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 239 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 240 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 245 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 246 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 247 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 248 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 249 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 250 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 251 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 252 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 253 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 254 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 255 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 260 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 261 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 262 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 263 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 264 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 265 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 266 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 267 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 268 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 269 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 270 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 271 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 272 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 273 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 274 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 275 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 276 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 277 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 278 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 279 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 280 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 281 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 282 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 283 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 284 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 285 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 286 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 287 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 288 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 289 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 290 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 291 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 292 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 293 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 294 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 295 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 296 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 297 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 302 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 303 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 304 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 305 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 306 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 307 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 308 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 309 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 310 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 311 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 316 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 317 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 322 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 323 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 328 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 329 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 330 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 331 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 332 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 333 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 334 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 335 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 336 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 337 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 338 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 339 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 340 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 345 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 346 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 347 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 348 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 349 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 354 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 355 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 356 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 357 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 358 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 363 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 364 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 365 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 366 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 367 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 368 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 369 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 370 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 371 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 372 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 373 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 374 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 375 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 376 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 377 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 378 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 379 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 380 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 381 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 386 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 387 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 392 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 393 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 394 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 399 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 400 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 401 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 402 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 403 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 404 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 405 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 406 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 411 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 412 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 413 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 414 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 415 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 416 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 417 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 418 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 419 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 420 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 421 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 422 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 423 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 424 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 425 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 426 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 427 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 428 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 429 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 430 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 431 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 432 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 433 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 434 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 435 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 440 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 441 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 442 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 443 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 444 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 445 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 446 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 451 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 452 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 453 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 454 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 455 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 456 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 457 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 458 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 459 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 460 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 461 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 462 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 463 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 464 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 465 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 466 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 467 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 468 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 469 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 470 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 471 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 472 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 473 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 474 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 475 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 476 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 477 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 478 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 479 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 480 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 481 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 482 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 483 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 484 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 489 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 490 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 491 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 492 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 493 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 498 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 499 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 500 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 501 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 502 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 507 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 508 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 509 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 510 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 515 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 516 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 517 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 518 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 519 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 520 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 521 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 522 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 523 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 524 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 525 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 530 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 531 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 532 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 533 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 534 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 539 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 540 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 541 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 542 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 543 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 544 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 545 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 546 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 547 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 548 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 549 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 550 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 551 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 552 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 553 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 554 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 555 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 556 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 557 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 558 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 559 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 560 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 561 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 562 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 563 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 564 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 565 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 566 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 567 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 568 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 569 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 570 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 571 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 572 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 573 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 574 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 575 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 576 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 577 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 578 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 579 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 580 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/low/shard_08/denovo156_s20.cif b/soup/full20/parents/low/shard_08/denovo156_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5d680eb0b2835227e5abf731d16e47e9e38a43b9 --- /dev/null +++ b/soup/full20/parents/low/shard_08/denovo156_s20.cif @@ -0,0 +1,598 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 13 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 14 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 15 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 16 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 40 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 41 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 42 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 43 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 44 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 45 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 46 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 51 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 52 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 61 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 62 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 63 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 64 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 65 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 66 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 67 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 72 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 73 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 74 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 79 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 80 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 81 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 82 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 83 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 88 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 89 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 94 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 95 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 100 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 101 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 106 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 107 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 108 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 113 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 114 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 115 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 116 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 117 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 118 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 119 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 124 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 125 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 126 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 131 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 132 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 133 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 138 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 139 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 140 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 141 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 142 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 143 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 144 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 145 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 146 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 151 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 152 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 153 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 154 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 155 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 156 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 157 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 162 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 163 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 164 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 165 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 166 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 167 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 168 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 173 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 174 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 175 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 180 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 181 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 182 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 183 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 184 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 189 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 190 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 191 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 192 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 193 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 194 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 195 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 196 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 197 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 198 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 203 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 204 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 205 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 206 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 207 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 212 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 213 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 214 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 215 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 216 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 221 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 222 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 227 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 228 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 229 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 230 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 231 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 232 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 233 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 234 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 235 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 236 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 237 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 238 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 239 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 240 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 245 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 246 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 247 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 256 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 257 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 258 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 259 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 260 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 269 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 270 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 271 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 272 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 273 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 274 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 275 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 276 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 277 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 282 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 283 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 288 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 293 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 294 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 295 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 296 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 297 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 306 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 307 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 308 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 309 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 310 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 311 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 312 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 317 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 318 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 319 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 320 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 321 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 326 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 327 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 328 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 329 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 334 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 335 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 336 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 337 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 338 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 343 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 344 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 345 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 350 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 351 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 352 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 353 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 354 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 359 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 360 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 361 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 366 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 367 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 368 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 373 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 374 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 375 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 380 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 381 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 382 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 383 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 388 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 389 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 390 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 391 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 392 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 393 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 394 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 395 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 396 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 401 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 402 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 403 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 408 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 409 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 410 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 411 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 416 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 417 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 418 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 423 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 424 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 425 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 426 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 427 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 432 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 433 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 434 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 435 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 440 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 441 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 442 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 443 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 444 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 445 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 446 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 447 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 448 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 449 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 450 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 455 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 456 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 461 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 462 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 471 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 472 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 473 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 474 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 475 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 480 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 481 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 482 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 483 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 484 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 485 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 486 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 487 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 492 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 493 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 494 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 495 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 496 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 501 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 502 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 507 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 508 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 509 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 514 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 515 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 516 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 517 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 518 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 519 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 520 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 521 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 522 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 523 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 524 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 525 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 526 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 527 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 528 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 529 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 530 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 531 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 532 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 533 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 534 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 535 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 536 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 537 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 538 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 539 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 540 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 541 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 542 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 543 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 544 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 545 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 546 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 547 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 548 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 549 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 550 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 551 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 552 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 553 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 554 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 555 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 556 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 557 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 558 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 559 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 560 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 561 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 562 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 563 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 564 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 565 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 566 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 567 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 568 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 569 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 570 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 571 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 572 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 573 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 574 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 579 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 580 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 581 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 582 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/low/shard_08/denovo195_s20.cif b/soup/full20/parents/low/shard_08/denovo195_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..96c4523ab1a2e69b74b96d06991430ccced9f10d --- /dev/null +++ b/soup/full20/parents/low/shard_08/denovo195_s20.cif @@ -0,0 +1,635 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 17 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 18 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 19 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 20 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 21 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 26 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 31 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 32 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 33 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 34 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 35 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 36 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 37 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 42 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 43 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 44 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 45 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 46 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 47 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 48 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 49 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 50 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 51 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 56 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 61 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 62 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 63 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 64 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 65 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 66 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 67 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 68 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 69 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 70 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 71 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 72 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 73 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 74 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 79 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 80 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 81 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 86 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 87 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 88 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 89 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 90 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 95 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 96 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 97 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 98 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 99 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 100 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 101 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 102 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 103 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 104 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 105 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 106 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 107 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 112 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 113 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 114 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 115 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 116 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 117 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 118 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 119 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 120 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 121 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 122 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 123 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 124 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 125 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 126 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 127 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 128 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 129 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 130 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 131 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 132 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 133 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 134 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 135 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 136 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 137 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 138 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 139 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 140 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 141 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 142 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 143 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 144 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 145 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 146 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 147 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 148 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 149 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 150 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 151 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 152 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 153 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 154 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 155 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 156 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 157 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 158 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 159 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 160 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 161 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 162 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 163 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 164 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 165 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 166 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 167 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 168 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 169 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 174 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 175 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 176 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 181 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 182 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 183 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 184 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 185 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 186 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 187 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 188 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 189 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 190 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 191 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 192 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 193 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 194 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 195 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 196 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 197 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 198 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 207 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 208 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 209 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 214 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 215 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 216 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 225 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 226 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 227 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 228 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 229 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 230 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 231 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 232 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 233 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 234 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 239 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 240 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 241 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 242 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 243 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 244 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 245 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 246 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 247 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 248 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 249 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 250 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 251 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 252 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 253 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 254 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 255 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 256 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 257 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 258 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 259 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 260 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 261 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 266 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 267 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 268 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 269 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 270 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 275 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 280 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 281 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 282 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 283 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 284 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 285 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 286 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 287 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 288 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 289 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 290 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 291 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 292 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 293 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 294 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 295 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 296 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 297 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 298 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 303 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 304 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 305 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 306 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 307 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 308 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 309 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 314 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 315 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 316 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 317 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 318 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 319 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 320 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 321 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 322 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 323 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 324 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 325 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 326 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 327 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 328 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 329 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 330 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 331 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 332 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 333 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 334 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 335 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 336 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 337 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 338 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 339 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 340 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 341 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 342 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 343 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 344 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 345 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 346 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 347 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 348 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 349 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 350 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 351 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 352 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 353 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 354 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 355 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 356 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 357 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 358 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 359 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 360 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 361 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 362 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 363 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 364 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 365 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 366 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 367 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 368 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 369 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 370 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 371 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 372 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 373 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 374 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 375 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 376 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 377 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 378 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 379 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 380 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 381 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 382 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 383 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 384 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 385 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 386 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 387 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 388 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 389 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 390 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 391 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 392 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 393 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 394 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 395 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 396 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 397 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 398 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 399 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 400 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 401 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 402 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 403 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 404 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 405 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 406 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 407 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 408 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 409 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 410 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 411 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 412 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 413 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 414 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 415 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 416 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 417 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 418 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 419 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 420 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 421 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 422 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 423 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 424 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 425 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 426 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 427 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 428 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 429 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 430 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 431 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 432 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 433 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 434 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 435 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 436 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 437 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 438 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 439 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 440 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 441 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 442 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 443 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 444 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 445 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 446 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 447 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 448 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 449 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 450 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 451 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 452 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 453 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 454 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 455 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 456 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 457 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 458 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 459 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 460 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 461 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 462 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 463 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 464 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 465 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 466 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 467 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 468 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 469 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 470 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 471 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 472 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 473 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 474 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 475 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 476 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 477 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 478 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 479 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 480 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 481 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 482 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 483 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 484 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 485 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 486 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 487 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 488 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 489 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 490 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 491 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 492 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 493 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 494 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 495 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 496 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 497 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 498 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 499 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 500 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 501 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 502 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 503 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 504 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 505 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 506 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 507 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 508 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 509 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 510 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 511 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 512 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 513 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 514 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 515 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 516 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 517 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 518 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 519 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 520 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 521 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 522 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 523 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 524 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 525 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 526 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 527 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 528 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 529 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 530 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 531 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 532 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 533 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 534 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 535 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 536 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 537 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 538 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 539 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 540 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 541 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 542 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 543 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 544 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 545 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 546 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 547 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 548 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 549 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 550 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 551 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 552 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 553 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 554 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 555 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 556 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 557 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 558 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 559 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 560 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 561 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 562 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 563 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 564 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 565 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 566 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 567 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 568 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 569 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 570 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 571 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 572 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 573 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 574 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 575 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 576 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 577 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 578 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 579 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 580 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 581 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 582 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 583 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 584 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 585 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 586 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 587 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 588 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 589 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 590 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 591 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 592 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 593 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 594 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 595 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 596 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 597 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 598 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 599 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 600 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 601 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 602 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 603 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 604 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 605 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 606 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 607 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 608 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 609 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 610 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 611 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 612 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 613 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 614 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 615 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 616 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 617 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 618 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 619 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/low/shard_08/denovo24_s20.cif b/soup/full20/parents/low/shard_08/denovo24_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0caff9d9ab221a45eac86ff7a34bd2d87d4128f8 --- /dev/null +++ b/soup/full20/parents/low/shard_08/denovo24_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 21 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 22 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 23 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 28 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 29 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 30 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 31 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 32 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 33 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 34 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 39 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 40 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 41 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 42 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 43 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 44 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 45 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 46 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 47 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 48 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 49 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 50 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 51 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 52 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 53 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 54 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 59 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 60 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 61 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 62 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 63 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 64 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 65 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 66 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 67 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 68 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 69 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 70 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 71 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 72 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 73 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 74 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 75 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 76 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 77 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 78 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 79 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 80 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 81 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 82 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 83 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 84 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 85 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 86 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 87 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 88 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 89 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 90 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 95 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 96 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 97 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 98 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 99 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 100 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 101 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 102 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 103 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 104 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 105 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 106 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 111 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 112 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 113 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 118 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 119 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 120 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 121 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 126 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 127 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 128 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 133 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 134 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 135 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 136 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 137 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 142 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 143 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 144 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 149 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 150 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 151 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 152 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 153 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 154 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 155 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 156 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 157 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 158 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 159 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 160 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 161 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 162 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 163 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 168 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 169 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 174 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 175 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 176 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 177 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 178 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 179 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 180 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 181 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 182 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 183 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 184 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 185 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 186 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 187 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 188 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 189 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 190 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 191 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 192 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 193 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 194 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 195 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 196 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 197 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 198 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 199 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 200 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 201 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 202 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 203 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 204 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 205 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 206 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 207 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 208 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 209 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 210 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 211 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 212 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 213 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 214 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 215 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 216 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 217 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 218 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 219 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 220 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 221 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 226 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 227 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 228 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 229 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 230 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 231 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 232 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 233 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 234 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 235 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 236 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 237 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 238 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 239 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 240 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 241 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 242 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 243 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 244 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 245 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 246 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 247 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 248 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 249 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 250 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 251 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 252 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 253 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 254 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 259 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 260 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 261 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 262 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 263 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 264 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 265 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 266 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 267 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 268 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 269 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 270 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 271 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 272 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 273 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 274 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 275 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 276 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 277 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 278 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 279 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 280 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 281 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 282 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 283 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 284 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 285 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 286 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 287 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 292 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 293 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 294 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 295 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 296 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 297 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 298 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 299 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 300 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 301 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 302 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 303 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 304 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 305 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 306 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 307 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 308 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 309 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 310 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 311 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 312 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 317 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 318 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 319 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 320 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 321 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 322 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 323 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 328 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 329 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 330 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 331 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 332 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 333 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 334 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 335 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 336 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 337 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 338 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 339 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 340 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 341 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 342 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 343 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 344 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 345 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 346 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 347 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 348 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 349 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 350 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 351 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 352 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 353 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 354 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 355 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 356 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 357 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 358 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 359 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 360 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 361 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 362 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 367 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 368 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 369 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 370 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 375 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 376 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 377 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 378 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 379 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 380 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 381 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 386 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 387 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 388 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 389 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 390 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 391 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 392 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 393 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 394 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 395 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 396 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 397 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 398 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 399 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 400 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 401 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 402 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 403 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 404 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 405 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 406 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 407 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 408 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 409 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 410 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 411 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 412 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 413 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 414 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 415 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 416 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 417 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 418 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 419 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 420 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 421 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 422 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 423 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 424 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 425 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 426 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 427 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 428 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 429 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 430 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 431 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 432 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 437 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 438 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 443 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 444 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 445 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 450 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 451 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 456 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 457 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 458 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 459 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 460 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 461 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 462 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 463 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 464 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 465 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 466 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 467 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 468 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 469 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 470 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 471 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 472 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 473 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 474 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 475 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 476 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 477 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 478 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 479 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 480 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 481 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 482 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 483 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 484 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 485 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 486 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 487 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 488 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 489 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 490 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 491 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 492 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 493 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 494 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 495 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 496 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 497 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 498 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 499 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 500 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 505 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 506 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 507 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 508 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 509 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 510 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 511 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 512 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 513 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 514 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 519 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 520 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 521 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 522 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 523 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 524 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 525 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 526 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 527 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 528 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 529 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 530 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 531 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 532 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 533 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 534 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 539 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 540 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 541 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 542 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 543 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 544 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 545 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 546 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 547 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 548 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 549 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 550 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 551 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 552 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 553 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 554 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 555 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 556 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 557 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 558 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 559 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 560 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 561 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 562 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 563 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 564 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 565 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 566 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 567 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 568 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 569 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 570 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 571 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 572 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 573 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 574 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 575 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 576 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 577 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 578 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 579 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 580 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 581 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 582 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 583 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 584 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 585 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_08/denovo4_s20.cif b/soup/full20/parents/low/shard_08/denovo4_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..eae7a30d1b2f6333991120ca98aed0a15fff514e --- /dev/null +++ b/soup/full20/parents/low/shard_08/denovo4_s20.cif @@ -0,0 +1,573 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 15 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 20 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 21 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 22 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 23 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 24 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 29 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 30 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 31 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 32 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 33 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 34 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 35 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 40 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 45 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 46 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 51 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 52 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 53 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 54 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 59 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 60 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 61 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 62 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 63 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 68 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 69 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 70 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 75 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 76 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 77 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 78 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 79 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 80 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 81 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 86 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 87 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 88 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 89 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 90 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 99 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 104 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 105 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 106 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 111 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 112 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 113 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 118 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 119 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 120 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 121 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 126 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 127 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 132 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 137 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 138 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 139 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 140 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 141 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 146 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 147 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 148 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 153 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 154 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 155 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 160 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 161 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 162 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 163 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 168 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 169 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 170 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 171 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 172 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 173 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 174 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 175 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 176 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 177 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 178 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 183 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 184 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 185 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 190 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 191 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 192 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 193 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 194 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 195 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 196 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 197 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 198 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 199 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 200 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 201 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 202 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 207 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 212 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 213 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 214 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 219 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 220 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 221 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 222 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 223 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 224 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 225 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 226 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 227 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 228 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 229 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 230 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 235 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 236 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 237 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 242 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 243 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 244 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 245 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 246 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 247 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 248 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 249 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 254 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 255 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 256 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 257 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 258 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 259 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 260 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 265 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 266 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 267 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 268 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 269 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 270 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 271 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 272 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 273 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 274 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 275 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 276 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 277 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 278 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 279 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 280 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 281 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 282 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 283 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 284 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 285 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 286 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 287 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 288 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 289 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 290 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 291 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 292 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 293 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 294 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 295 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 296 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 301 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 302 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 303 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 304 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 305 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 306 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 307 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 308 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 309 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 310 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 311 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 312 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 313 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 314 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 315 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 316 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 317 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 318 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 319 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 320 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 321 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 322 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 323 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 324 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 325 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 326 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 327 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 328 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 329 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 330 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 331 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 332 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 333 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 334 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 335 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 336 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 337 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 338 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 339 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 340 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 341 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 342 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 343 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 344 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 345 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 346 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 347 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 348 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 349 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 350 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 351 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 352 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 353 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 354 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 355 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 356 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 357 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 358 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 359 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 360 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 361 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 362 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 363 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 364 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 365 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 366 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 371 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 372 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 373 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 378 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 379 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 380 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 385 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 386 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 387 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 388 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 389 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 390 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 391 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 392 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 393 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 394 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 395 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 396 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 397 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 398 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 399 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 404 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 405 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 406 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 407 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 408 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 409 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 410 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 411 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 412 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 413 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 414 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 415 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 416 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 417 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 418 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 419 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 420 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 421 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 422 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 423 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 424 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 425 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 426 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 427 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 428 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 429 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 430 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 431 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 432 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 437 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 438 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 439 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 444 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 445 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 446 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 447 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 448 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 449 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 450 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 451 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 452 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 453 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 454 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 455 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 456 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 457 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 458 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 459 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 460 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 461 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 462 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 463 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 464 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 465 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 466 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 467 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 468 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 469 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 470 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 471 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 472 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 473 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 474 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 475 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 476 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 477 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 478 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 479 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 480 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 481 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 482 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 483 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 484 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 485 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 486 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 487 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 488 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 489 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 490 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 491 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 492 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 493 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 494 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 495 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 496 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 497 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 498 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 499 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 500 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 501 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 502 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 503 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 504 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 505 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 506 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 507 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 508 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 509 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 510 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 511 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 512 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 513 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 514 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 515 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 520 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 521 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 522 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 523 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 524 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 525 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 526 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 527 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 528 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 529 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 530 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 531 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 532 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 533 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 534 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 535 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 536 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 537 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 538 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 539 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 540 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 541 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 542 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 543 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 544 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 545 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 546 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 547 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 548 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 549 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 550 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 551 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 552 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 553 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 554 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 555 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 556 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 557 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/low/shard_08/denovo59_s20.cif b/soup/full20/parents/low/shard_08/denovo59_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..1fe627362aa34ac7166df2b90b59d3a8ea682f51 --- /dev/null +++ b/soup/full20/parents/low/shard_08/denovo59_s20.cif @@ -0,0 +1,588 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 17 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 18 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 19 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 20 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 21 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 26 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 27 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 28 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 33 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 34 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 39 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 40 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 41 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 42 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 43 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 48 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 49 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 50 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 55 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 56 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 57 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 62 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 63 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 64 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 65 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 66 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 71 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 72 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 77 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 78 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 79 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 80 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 81 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 90 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 91 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 92 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 93 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 94 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 99 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 100 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 101 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 102 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 103 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 108 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 109 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 110 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 111 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 112 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 117 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 118 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 119 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 120 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 121 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 122 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 123 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 124 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 125 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 126 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 127 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 128 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 129 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 134 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 135 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 136 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 137 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 146 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 147 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 148 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 157 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 158 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 159 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 160 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 161 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 166 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 167 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 176 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 177 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 178 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 183 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 184 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 185 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 190 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 191 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 192 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 193 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 198 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 199 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 204 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 205 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 206 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 211 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 212 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 213 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 218 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 219 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 220 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 221 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 222 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 227 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 228 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 229 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 230 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 231 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 232 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 233 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 234 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 235 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 236 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 237 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 238 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 239 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 240 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 241 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 242 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 247 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 248 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 249 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 254 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 255 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 256 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 257 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 258 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 259 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 260 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 269 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 270 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 271 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 272 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 273 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 274 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 275 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 276 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 277 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 282 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 283 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 288 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 289 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 290 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 295 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 296 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 297 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 298 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 299 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 300 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 301 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 302 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 303 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 304 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 305 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 306 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 307 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 308 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 309 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 310 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 311 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 312 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 313 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 314 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 315 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 316 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 317 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 318 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 319 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 320 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 321 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 322 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 323 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 324 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 329 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 330 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 331 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 332 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 333 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 334 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 335 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 336 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 337 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 338 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 339 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 340 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 341 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 342 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 343 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 344 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 345 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 350 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 351 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 352 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 353 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 354 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 355 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 356 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 357 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 358 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 359 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 360 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 361 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 362 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 363 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 364 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 365 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 366 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 367 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 368 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 369 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 370 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 371 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 372 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 373 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 378 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 379 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 380 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 381 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 382 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 387 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 388 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 389 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 390 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 391 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 392 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 393 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 394 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 395 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 396 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 397 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 398 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 399 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 404 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 405 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 406 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 407 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 412 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 413 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 414 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 415 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 416 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 417 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 418 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 419 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 420 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 421 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 422 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 423 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 424 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 425 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 426 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 427 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 428 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 429 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 430 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 431 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 432 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 433 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 434 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 435 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 436 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 437 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 438 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 439 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 440 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 441 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 442 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 443 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 444 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 445 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 450 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 451 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 452 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 457 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 458 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 459 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 460 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 461 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 462 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 463 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 464 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 465 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 466 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 467 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 468 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 469 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 470 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 471 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 472 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 473 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 474 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 475 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 476 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 477 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 478 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 479 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 480 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 481 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 482 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 483 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 484 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 485 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 486 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 487 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 488 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 489 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 490 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 491 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 492 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 493 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 494 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 495 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 496 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 497 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 498 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 499 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 500 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 501 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 502 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 503 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 504 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 505 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 506 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 507 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 508 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 509 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 510 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 511 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 512 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 513 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 514 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 515 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 516 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 517 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 518 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 519 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 520 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 521 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 522 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 523 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 524 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 525 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 526 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 527 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 528 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 529 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 530 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 531 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 532 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 533 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 534 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 535 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 536 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 537 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 538 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 539 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 540 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 541 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 542 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 543 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 544 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 545 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 546 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 547 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 548 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 549 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 550 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 551 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 552 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 553 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 554 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 559 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 560 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 561 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 562 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 563 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 564 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 565 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 566 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 567 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 568 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 569 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 570 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 571 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 572 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_08/denovo5_s20.cif b/soup/full20/parents/low/shard_08/denovo5_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..98846af7863d1dae2b665e286ba7a6ff70ec1a82 --- /dev/null +++ b/soup/full20/parents/low/shard_08/denovo5_s20.cif @@ -0,0 +1,611 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 21 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 22 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 23 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 28 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 29 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 30 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 35 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 36 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 37 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 38 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 39 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 40 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 41 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 46 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 47 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 48 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 49 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 50 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 51 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 52 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 57 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 58 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 59 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 64 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 65 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 66 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 67 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 68 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 69 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 70 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 71 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 72 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 73 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 74 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 75 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 76 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 81 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 82 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 83 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 84 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 85 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 86 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 87 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 88 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 89 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 90 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 91 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 92 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 93 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 94 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 95 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 96 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 97 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 98 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 99 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 100 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 101 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 102 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 103 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 104 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 105 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 106 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 107 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 108 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 109 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 110 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 111 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 112 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 117 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 118 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 119 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 120 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 121 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 122 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 123 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 128 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 133 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 134 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 139 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 140 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 141 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 142 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 143 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 148 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 153 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 154 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 159 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 160 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 161 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 162 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 163 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 168 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 169 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 170 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 171 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 172 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 177 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 178 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 179 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 180 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 181 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 182 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 183 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 184 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 189 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 190 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 191 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 192 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 193 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 198 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 199 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 200 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 201 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 202 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 207 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 208 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 209 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 210 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 211 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 212 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 213 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 214 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 215 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 216 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 217 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 218 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 219 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 220 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 221 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 222 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 223 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 224 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 225 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 226 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 227 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 228 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 233 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 234 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 239 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 240 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 241 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 242 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 243 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 244 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 245 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 246 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 247 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 248 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 249 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 250 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 251 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 252 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 253 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 254 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 255 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 256 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 257 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 258 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 259 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 260 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 261 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 262 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 263 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 264 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 265 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 266 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 267 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 268 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 269 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 274 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 275 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 276 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 277 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 278 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 279 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 280 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 281 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 286 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 287 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 288 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 293 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 294 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 295 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 296 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 297 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 298 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 299 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 300 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 301 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 302 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 303 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 304 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 305 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 306 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 307 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 308 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 309 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 314 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 315 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 316 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 317 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 318 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 319 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 320 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 321 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 322 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 323 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 324 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 325 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 326 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 327 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 328 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 329 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 330 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 331 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 332 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 333 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 334 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 335 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 336 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 337 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 338 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 339 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 340 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 349 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 350 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 351 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 352 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 353 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 354 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 355 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 356 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 357 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 362 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 363 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 364 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 365 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 366 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 367 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 368 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 369 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 370 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 371 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 372 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 373 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 374 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 379 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 384 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 389 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 390 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 391 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 392 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 393 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 398 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 399 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 400 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 401 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 402 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 403 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 404 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 405 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 406 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 407 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 408 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 409 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 410 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 411 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 412 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 413 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 414 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 415 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 416 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 417 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 418 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 419 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 420 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 421 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 422 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 423 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 424 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 425 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 426 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 427 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 428 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 429 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 430 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 431 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 432 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 433 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 434 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 435 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 436 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 437 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 438 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 439 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 440 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 441 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 442 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 443 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 444 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 445 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 446 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 447 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 448 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 449 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 450 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 451 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 452 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 453 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 454 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 455 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 456 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 457 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 458 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 459 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 460 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 461 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 462 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 463 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 464 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 465 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 466 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 467 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 468 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 469 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 470 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 471 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 472 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 473 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 474 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 475 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 476 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 477 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 482 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 483 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 484 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 485 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 486 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 487 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 488 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 489 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 490 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 491 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 492 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 493 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 494 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 499 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 500 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 501 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 506 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 507 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 508 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 509 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 510 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 511 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 512 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 513 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 514 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 515 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 516 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 517 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 518 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 519 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 520 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 521 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 522 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 523 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 524 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 525 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 526 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 527 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 528 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 529 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 530 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 531 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 532 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 533 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 534 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 535 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 536 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 537 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 538 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 539 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 540 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 541 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 542 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 543 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 544 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 545 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 546 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 547 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 548 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 549 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 554 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 555 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 556 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 557 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 558 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 559 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 560 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 561 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 562 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 563 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 564 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 565 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 570 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 571 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 572 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 573 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 574 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 575 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 576 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 577 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 578 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 579 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 580 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 581 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 582 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 583 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 584 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 585 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 586 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 587 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 588 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 589 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 590 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 591 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 592 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 593 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 594 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 595 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/low/shard_08/denovo69_s20.cif b/soup/full20/parents/low/shard_08/denovo69_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5487c47a11f0274f0ab721d5f4eb2be00c0682e1 --- /dev/null +++ b/soup/full20/parents/low/shard_08/denovo69_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 15 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 16 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 17 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 18 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 23 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 24 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 25 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 26 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 27 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 32 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 33 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 34 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 35 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 36 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 37 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 38 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 43 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 44 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 45 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 46 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 47 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 52 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 53 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 54 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 59 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 60 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 61 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 62 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 63 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 64 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 65 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 66 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 67 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 68 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 69 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 74 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 75 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 76 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 77 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 78 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 79 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 80 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 81 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 82 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 83 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 84 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 85 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 86 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 87 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 88 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 89 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 90 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 91 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 92 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 93 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 94 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 95 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 96 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 97 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 98 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 99 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 100 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 101 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 102 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 103 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 104 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 105 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 106 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 107 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 108 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 109 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 110 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 111 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 112 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 113 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 114 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 115 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 116 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 117 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 118 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 119 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 120 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 121 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 122 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 123 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 124 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 125 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 126 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 127 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 128 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 129 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 130 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 131 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 132 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 133 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 134 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 135 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 136 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 137 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 138 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 139 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 140 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 141 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 142 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 143 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 144 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 145 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 146 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 147 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 148 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 149 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 150 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 151 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 152 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 153 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 154 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 155 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 156 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 157 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 158 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 159 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 160 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 161 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 162 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 163 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 164 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 165 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 166 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 167 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 168 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 169 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 170 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 171 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 172 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 173 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 174 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 175 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 176 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 177 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 178 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 179 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 180 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 181 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 182 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 183 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 184 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 185 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 186 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 187 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 188 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 189 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 190 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 191 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 192 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 193 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 194 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 195 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 196 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 197 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 198 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 199 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 200 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 201 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 202 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 203 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 204 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 205 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 206 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 207 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 208 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 209 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 210 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 211 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 212 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 213 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 214 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 215 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 216 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 217 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 218 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 219 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 220 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 221 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 222 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 223 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 224 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 225 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 226 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 227 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 228 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 229 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 230 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 231 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 232 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 233 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 234 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 235 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 236 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 237 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 238 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 239 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 240 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 241 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 242 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 243 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 244 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 245 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 246 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 247 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 248 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 249 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 250 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 251 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 252 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 253 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 254 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 255 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 256 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 257 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 258 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 259 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 260 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 261 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 262 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 263 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 264 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 265 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 266 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 267 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 268 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 269 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 270 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 271 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 272 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 273 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 274 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 275 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 276 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 277 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 278 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 279 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 280 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 281 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 282 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 283 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 284 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 285 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 286 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 287 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 288 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 289 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 290 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 291 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 292 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 293 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 294 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 295 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 296 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 297 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 298 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 299 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 300 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 301 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 302 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 303 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 304 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 305 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 306 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 307 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 308 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 309 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 310 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 311 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 312 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 313 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 314 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 315 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 316 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 317 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 318 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 319 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 320 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 321 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 322 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 323 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 324 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 325 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 326 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 327 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 328 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 329 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 330 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 331 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 332 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 333 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 334 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 335 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 336 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 337 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 338 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 339 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 340 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 341 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 342 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 343 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 344 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 345 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 346 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 347 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 348 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 349 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 350 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 351 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 352 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 353 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 354 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 355 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 356 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 357 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 358 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 359 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 360 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 361 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 362 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 363 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 364 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 365 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 366 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 367 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 368 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 369 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 370 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 371 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 372 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 373 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 374 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 375 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 376 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 377 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 378 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 379 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 380 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 381 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 382 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 383 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 384 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 385 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 386 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 387 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 388 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 389 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 390 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 391 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 392 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 393 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 394 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 395 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 396 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 397 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 398 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 399 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 400 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 401 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 402 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 403 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 404 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 405 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 406 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 407 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 408 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 409 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 410 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 411 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 412 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 413 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 414 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 415 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 416 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 417 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 418 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 419 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 420 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 421 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 422 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 423 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 424 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 425 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 426 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 427 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 428 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 429 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 430 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 431 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 432 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 433 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 434 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 435 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 436 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 437 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 438 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 439 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 440 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 441 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 442 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 443 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 444 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 445 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 446 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 447 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 448 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 449 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 450 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 451 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 452 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 453 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 454 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 455 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 456 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 457 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 458 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 459 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 460 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 461 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 462 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 463 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 464 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 465 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 466 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 467 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 468 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 469 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 470 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 471 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 472 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 473 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 474 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 475 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 476 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 477 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 478 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 479 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 480 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 481 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 482 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 483 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 484 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 485 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 486 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 487 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 488 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 489 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 490 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 491 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 492 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 493 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 494 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 495 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 496 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 497 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 498 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 499 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 500 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 501 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 502 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 503 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 504 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 505 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 506 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 507 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 508 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 509 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 510 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 511 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 512 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 513 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 514 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 515 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 516 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 517 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 518 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 519 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 520 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 521 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 522 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 523 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 524 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 525 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 526 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 527 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 528 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 529 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 530 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 531 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 532 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 533 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 534 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 535 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 536 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 537 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 538 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 539 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 540 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 541 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 542 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 543 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 544 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 545 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 546 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 547 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 548 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 549 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 550 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 551 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 552 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 553 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 554 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 555 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 556 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 557 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 558 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 559 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 560 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 561 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 562 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 563 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 564 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 565 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 566 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 567 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 568 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 569 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 570 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 571 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 572 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 573 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 574 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 575 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 576 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 577 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 578 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 579 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 584 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 592 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 593 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 594 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 595 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 596 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/low/shard_08/denovo73_s20.cif b/soup/full20/parents/low/shard_08/denovo73_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ad80874ec371fcd4b1071ddc2034d8bf190c0b8c --- /dev/null +++ b/soup/full20/parents/low/shard_08/denovo73_s20.cif @@ -0,0 +1,598 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 18 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 19 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 20 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 25 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 30 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 31 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 36 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 37 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 38 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 43 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 44 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 45 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 46 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 51 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 52 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 53 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 54 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 55 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 60 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 61 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 62 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 63 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 64 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 69 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 70 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 71 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 72 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 73 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 74 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 75 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 80 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 81 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 82 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 83 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 88 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 89 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 90 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 91 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 96 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 97 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 102 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 103 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 104 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 109 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 110 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 111 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 112 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 117 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 118 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 119 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 124 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 125 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 126 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 127 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 128 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 133 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 134 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 135 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 136 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 137 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 142 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 147 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 148 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 149 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 150 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 151 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 156 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 157 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 162 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 167 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 168 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 169 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 170 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 171 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 176 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 177 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 178 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 179 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 188 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 189 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 190 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 191 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 200 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 201 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 202 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 203 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 204 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 205 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 206 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 207 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 208 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 209 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 214 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 215 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 216 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 221 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 222 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 223 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 224 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 229 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 230 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 231 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 236 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 237 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 238 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 239 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 240 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 241 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 242 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 243 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 244 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 245 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 246 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 247 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 252 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 253 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 254 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 255 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 256 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 257 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 258 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 263 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 264 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 269 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 270 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 271 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 272 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 273 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 278 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 279 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 280 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 281 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 282 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 291 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 292 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 293 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 294 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 299 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 300 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 301 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 306 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 307 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 308 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 309 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 310 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 311 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 312 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 313 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 314 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 315 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 316 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 317 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 318 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 319 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 320 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 325 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 326 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 327 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 328 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 329 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 338 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 339 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 340 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 341 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 342 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 347 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 348 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 349 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 350 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 351 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 352 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 353 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 354 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 355 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 356 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 357 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 358 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 359 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 360 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 361 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 362 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 363 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 368 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 369 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 370 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 375 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 376 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 377 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 378 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 379 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 380 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 381 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 382 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 383 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 384 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 385 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 386 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 387 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 388 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 389 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 390 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 391 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 392 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 393 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 394 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 395 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 396 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 397 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 398 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 399 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 400 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 401 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 402 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 403 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 404 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 405 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 406 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 407 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 408 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 409 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 410 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 411 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 412 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 413 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 414 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 415 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 416 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 417 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 418 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 419 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 420 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 421 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 422 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 423 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 424 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 425 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 426 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 427 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 428 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 429 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 430 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 431 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 432 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 433 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 434 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 435 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 436 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 437 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 438 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 439 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 440 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 441 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 442 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 443 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 444 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 445 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 450 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 451 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 452 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 457 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 458 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 459 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 460 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 461 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 462 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 463 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 464 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 465 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 466 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 467 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 468 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 469 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 470 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 471 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 472 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 473 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 474 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 475 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 476 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 477 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 478 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 479 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 480 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 481 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 482 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 483 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 484 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 485 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 486 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 487 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 488 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 489 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 494 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 495 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 496 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 497 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 498 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 499 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 500 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 501 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 502 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 503 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 504 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 505 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 506 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 507 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 512 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 513 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 514 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 519 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 520 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 521 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 522 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 523 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 524 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 525 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 526 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 527 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 528 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 529 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 530 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 531 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 532 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 533 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 534 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 535 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 536 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 537 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 538 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 539 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 540 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 541 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 542 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 543 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 544 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 545 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 546 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 547 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 548 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 549 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 550 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 551 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 552 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 553 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 554 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 555 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 556 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 557 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 558 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 559 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 560 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 561 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 562 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 563 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 564 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 569 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 570 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 571 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 572 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 573 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 574 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 575 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 576 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 577 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 578 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 579 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 580 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 581 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 582 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/full20/parents/low/shard_09/denovo136_s20.cif b/soup/full20/parents/low/shard_09/denovo136_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..104c90aba63e4438e0096ad7cddf49ed04a5f0c4 --- /dev/null +++ b/soup/full20/parents/low/shard_09/denovo136_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 15 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 20 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 25 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 26 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 27 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 40 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 41 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 46 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 47 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 48 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 49 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 50 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 55 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 56 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 57 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 58 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 59 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 60 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 61 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 62 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 63 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 64 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 65 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 66 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 67 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 68 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 69 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 70 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 71 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 72 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 73 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 74 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 79 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 80 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 81 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 82 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 87 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 88 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 89 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 94 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 95 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 96 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 97 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 98 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 103 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 104 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 105 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 106 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 107 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 116 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 117 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 122 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 123 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 124 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 125 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 126 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 127 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 128 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 133 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 134 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 135 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 140 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 141 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 142 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 143 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 148 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 149 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 150 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 159 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 160 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 161 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 162 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 163 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 164 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 165 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 166 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 167 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 168 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 169 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 174 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 179 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 180 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 181 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 182 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 183 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 184 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 185 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 186 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 187 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 188 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 189 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 190 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 191 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 192 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 193 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 194 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 195 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 196 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 197 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 198 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 199 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 200 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 201 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 202 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 203 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 204 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 205 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 206 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 207 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 208 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 209 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 210 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 211 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 212 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 213 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 214 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 215 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 216 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 217 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 218 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 219 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 220 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 221 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 222 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 223 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 224 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 225 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 226 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 227 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 228 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 229 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 230 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 231 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 232 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 233 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 234 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 235 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 236 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 237 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 238 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 239 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 240 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 241 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 242 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 243 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 244 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 245 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 246 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 247 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 248 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 249 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 250 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 251 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 252 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 253 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 254 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 255 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 256 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 257 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 258 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 259 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 260 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 261 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 266 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 267 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 268 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 269 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 270 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 271 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 272 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 273 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 274 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 275 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 276 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 277 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 278 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 279 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 280 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 281 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 282 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 283 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 284 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 285 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 286 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 287 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 288 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 289 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 290 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 291 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 292 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 293 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 294 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 295 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 296 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 301 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 302 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 303 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 304 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 305 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 306 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 307 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 308 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 309 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 310 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 311 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 312 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 313 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 314 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 315 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 316 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 317 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 318 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 319 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 320 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 321 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 322 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 323 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 324 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 325 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 326 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 327 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 328 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 329 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 330 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 331 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 332 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 337 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 338 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 339 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 340 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 341 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 342 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 343 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 344 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 345 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 346 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 347 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 348 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 349 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 350 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 351 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 356 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 357 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 358 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 359 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 360 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 361 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 362 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 363 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 364 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 365 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 366 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 367 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 368 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 369 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 370 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 371 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 372 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 373 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 374 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 375 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 380 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 381 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 382 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 383 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 384 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 385 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 386 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 387 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 388 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 389 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 390 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 391 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 392 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 393 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 394 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 395 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 396 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 397 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 398 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 399 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 400 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 401 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 402 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 403 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 404 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 405 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 406 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 407 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 408 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 409 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 410 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 411 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 412 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 413 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 414 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 415 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 416 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 417 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 418 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 419 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 420 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 421 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 422 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 423 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 424 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 425 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 426 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 427 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 428 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 429 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 430 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 431 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 436 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 437 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 438 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 439 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 440 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 441 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 442 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 443 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 444 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 445 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 446 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 451 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 452 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 453 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 454 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 455 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 456 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 457 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 458 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 459 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 460 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 465 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 466 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 467 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 468 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 469 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 470 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 471 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 472 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 473 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 474 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 475 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 476 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 477 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 478 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 483 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 484 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 485 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 486 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 487 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 492 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 493 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 494 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 499 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 504 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 505 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 506 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 507 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 508 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 509 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 510 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 511 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 512 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 513 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 514 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 515 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 516 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 517 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 518 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 519 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 520 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 521 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 522 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 523 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 524 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 525 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 526 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 527 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 528 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 529 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 530 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 531 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 532 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 533 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 534 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 535 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 536 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 541 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 542 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 543 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 544 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 545 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 546 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 547 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 548 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 549 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 550 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 551 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 552 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 553 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 554 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 555 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 556 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 557 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 558 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 559 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 560 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 561 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 562 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 563 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 564 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 565 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 570 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 571 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 572 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 573 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 574 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 575 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 576 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 577 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 578 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 579 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 580 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_09/denovo138_s20.cif b/soup/full20/parents/low/shard_09/denovo138_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..feb550093b6297bc86075b570f5c8dd1bf432539 --- /dev/null +++ b/soup/full20/parents/low/shard_09/denovo138_s20.cif @@ -0,0 +1,597 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 23 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 24 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 25 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 26 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 27 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 32 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 33 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 34 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 39 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 40 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 41 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 42 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 47 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 48 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 49 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 50 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 55 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 56 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 57 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 62 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 63 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 64 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 65 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 66 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 71 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 72 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 77 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 78 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 87 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 88 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 89 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 90 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 91 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 92 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 93 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 94 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 95 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 96 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 97 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 98 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 99 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 104 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 105 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 106 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 107 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 108 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 109 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 110 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 111 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 112 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 113 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 114 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 115 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 116 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 117 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 118 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 119 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 120 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 121 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 122 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 123 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 124 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 125 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 126 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 127 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 128 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 129 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 130 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 131 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 132 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 133 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 134 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 135 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 136 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 137 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 138 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 139 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 140 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 141 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 142 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 143 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 144 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 145 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 146 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 147 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 148 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 149 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 150 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 151 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 152 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 153 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 154 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 155 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 156 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 157 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 158 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 159 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 160 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 161 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 162 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 163 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 164 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 165 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 166 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 167 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 168 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 169 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 170 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 171 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 172 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 173 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 174 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 175 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 176 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 177 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 178 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 179 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 180 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 181 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 182 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 183 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 184 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 185 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 186 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 187 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 188 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 189 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 190 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 191 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 192 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 193 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 194 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 195 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 196 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 197 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 198 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 199 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 200 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 201 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 202 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 203 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 204 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 205 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 206 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 207 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 208 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 209 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 210 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 211 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 212 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 213 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 214 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 215 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 216 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 217 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 218 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 219 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 220 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 221 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 222 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 223 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 224 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 225 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 226 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 227 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 228 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 229 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 230 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 231 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 232 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 233 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 234 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 235 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 236 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 237 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 238 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 239 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 240 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 241 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 242 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 243 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 244 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 245 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 246 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 247 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 248 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 249 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 250 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 251 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 252 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 253 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 254 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 255 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 256 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 257 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 258 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 259 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 260 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 261 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 262 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 263 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 264 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 265 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 266 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 267 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 268 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 269 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 270 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 271 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 272 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 273 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 274 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 275 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 276 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 277 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 278 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 279 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 280 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 281 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 282 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 283 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 284 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 285 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 290 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 291 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 292 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 293 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 294 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 295 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 296 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 297 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 298 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 299 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 300 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 301 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 302 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 303 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 304 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 305 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 306 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 307 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 308 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 309 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 310 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 311 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 312 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 313 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 314 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 315 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 316 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 317 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 318 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 319 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 320 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 321 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 322 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 323 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 324 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 329 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 330 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 331 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 332 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 333 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 334 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 335 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 336 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 337 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 338 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 339 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 340 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 341 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 342 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 343 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 344 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 345 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 346 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 347 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 348 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 349 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 350 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 351 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 356 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 357 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 358 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 359 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 360 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 361 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 362 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 363 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 364 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 365 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 366 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 367 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 368 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 373 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 374 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 375 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 376 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 377 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 378 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 379 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 380 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 381 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 382 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 383 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 384 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 385 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 386 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 387 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 388 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 389 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 390 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 391 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 392 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 393 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 394 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 395 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 396 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 397 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 398 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 399 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 404 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 405 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 406 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 407 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 408 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 409 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 410 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 411 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 412 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 413 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 414 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 415 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 416 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 417 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 418 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 419 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 420 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 421 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 422 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 423 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 424 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 425 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 426 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 431 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 432 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 433 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 434 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 435 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 436 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 437 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 442 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 443 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 444 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 445 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 446 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 447 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 448 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 449 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 450 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 451 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 452 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 453 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 454 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 455 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 456 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 457 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 458 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 459 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 460 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 461 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 462 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 463 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 464 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 465 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 466 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 471 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 472 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 473 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 474 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 475 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 476 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 477 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 478 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 479 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 480 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 481 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 482 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 483 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 484 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 485 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 486 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 487 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 488 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 489 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 490 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 491 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 492 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 493 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 494 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 495 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 496 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 497 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 498 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 499 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 500 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 501 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 502 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 503 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 504 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 505 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 506 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 507 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 508 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 509 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 514 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 515 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 516 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 517 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 518 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 519 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 520 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 521 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 522 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 523 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 524 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 525 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 530 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 531 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 532 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 533 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 534 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 535 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 536 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 541 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 542 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 543 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 544 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 545 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 546 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 547 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 548 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 549 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 550 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 551 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 556 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 557 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 558 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 559 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 564 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 565 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 566 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 567 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 568 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 569 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 570 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 571 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 572 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 573 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 578 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 579 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 580 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 581 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/full20/parents/low/shard_09/denovo139_s20.cif b/soup/full20/parents/low/shard_09/denovo139_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..129e0d0440c98f276fc16f2b265f75979b97c9af --- /dev/null +++ b/soup/full20/parents/low/shard_09/denovo139_s20.cif @@ -0,0 +1,576 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 10 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 11 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 12 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 13 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 14 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 19 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 20 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 21 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 30 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 31 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 32 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 33 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 34 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 35 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 36 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 37 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 38 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 39 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 40 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 41 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 42 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 43 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 44 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 45 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 46 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 47 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 48 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 49 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 50 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 51 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 52 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 53 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 54 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 55 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 56 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 57 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 58 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 59 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 60 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 61 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 62 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 63 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 64 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 65 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 66 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 67 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 68 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 69 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 70 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 71 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 72 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 73 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 74 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 75 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 76 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 77 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 78 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 79 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 80 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 81 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 82 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 83 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 84 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 85 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 86 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 87 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 88 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 89 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 90 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 91 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 92 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 93 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 98 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 99 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 104 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 105 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 106 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 107 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 108 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 109 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 110 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 111 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 112 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 113 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 114 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 115 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 116 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 117 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 122 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 123 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 124 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 125 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 126 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 127 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 128 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 133 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 134 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 135 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 136 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 137 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 138 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 139 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 140 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 141 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 142 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 143 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 144 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 145 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 146 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 147 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 148 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 149 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 150 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 151 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 152 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 153 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 154 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 155 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 156 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 157 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 158 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 159 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 160 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 161 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 162 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 163 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 164 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 165 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 166 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 167 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 168 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 169 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 170 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 175 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 176 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 177 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 178 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 179 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 180 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 181 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 182 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 187 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 188 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 189 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 190 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 191 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 192 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 193 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 194 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 195 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 196 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 197 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 198 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 199 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 200 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 201 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 202 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 203 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 204 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 205 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 206 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 207 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 208 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 209 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 210 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 215 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 216 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 217 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 218 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 219 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 220 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 221 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 222 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 227 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 228 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 229 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 230 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 231 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 232 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 233 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 234 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 235 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 236 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 237 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 238 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 239 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 240 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 241 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 242 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 243 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 244 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 245 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 246 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 247 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 248 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 249 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 250 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 251 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 252 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 253 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 254 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 255 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 256 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 257 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 258 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 259 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 260 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 261 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 262 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 263 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 264 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 265 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 266 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 267 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 268 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 269 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 270 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 271 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 272 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 273 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 274 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 275 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 276 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 277 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 278 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 279 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 280 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 281 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 282 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 283 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 284 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 285 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 286 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 287 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 288 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 289 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 290 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 291 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 292 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 293 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 294 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 295 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 296 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 297 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 298 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 299 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 300 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 301 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 302 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 303 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 304 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 305 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 306 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 307 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 308 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 309 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 310 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 311 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 312 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 313 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 314 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 315 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 316 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 317 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 318 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 319 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 320 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 321 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 322 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 323 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 324 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 325 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 326 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 327 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 328 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 329 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 330 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 331 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 332 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 333 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 334 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 335 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 336 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 337 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 338 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 339 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 340 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 341 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 342 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 343 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 344 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 345 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 346 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 347 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 348 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 349 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 350 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 351 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 352 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 353 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 354 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 355 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 356 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 357 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 358 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 359 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 360 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 361 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 362 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 363 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 364 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 365 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 366 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 367 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 368 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 369 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 370 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 371 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 372 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 373 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 374 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 375 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 376 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 377 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 378 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 379 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 380 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 381 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 382 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 383 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 384 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 385 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 386 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 387 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 388 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 389 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 390 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 391 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 392 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 393 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 394 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 395 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 396 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 397 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 398 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 399 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 400 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 401 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 402 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 403 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 404 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 405 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 406 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 407 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 412 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 413 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 414 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 415 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 416 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 417 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 418 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 419 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 420 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 421 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 422 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 423 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 424 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 425 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 426 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 427 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 428 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 429 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 430 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 431 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 432 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 437 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 438 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 439 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 440 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 441 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 442 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 443 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 444 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 445 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 446 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 447 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 448 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 449 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 450 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 451 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 452 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 457 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 458 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 459 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 460 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 461 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 462 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 463 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 464 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 465 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 466 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 467 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 468 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 469 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 470 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 471 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 472 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 473 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 474 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 475 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 476 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 477 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 478 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 479 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 480 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 481 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 482 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 483 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 484 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 485 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 486 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 487 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 488 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 489 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 490 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 491 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 492 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 493 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 494 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 495 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 496 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 497 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 498 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 499 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 500 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 501 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 502 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 503 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 504 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 505 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 506 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 507 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 508 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 509 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 510 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 511 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 512 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 513 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 514 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 515 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 516 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 517 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 518 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 519 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 520 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 521 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 522 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 523 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 524 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 525 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 526 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 527 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 528 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 529 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 530 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 531 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 532 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 533 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 534 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 535 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 536 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 537 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 538 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 539 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 540 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 541 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 542 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 543 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 544 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 545 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 546 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 547 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 548 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 549 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 550 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 551 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 552 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 553 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 554 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 555 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 556 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 557 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 558 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 559 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 560 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_09/denovo143_s20.cif b/soup/full20/parents/low/shard_09/denovo143_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..50dc9e81cc323d1b46197386126703fc33792e82 --- /dev/null +++ b/soup/full20/parents/low/shard_09/denovo143_s20.cif @@ -0,0 +1,595 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 14 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 15 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 16 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 21 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 22 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 27 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 32 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 33 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 34 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 39 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 40 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 41 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 42 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 43 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 44 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 45 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 50 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 51 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 52 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 73 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 74 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 75 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 76 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 81 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 82 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 87 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 88 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 89 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 90 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 91 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 96 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 97 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 98 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 103 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 104 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 105 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 106 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 107 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 116 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 117 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 122 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 123 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 124 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 125 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 130 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 135 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 136 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 137 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 138 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 139 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 140 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 141 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 142 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 143 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 144 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 145 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 146 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 147 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 148 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 149 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 150 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 151 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 152 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 153 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 154 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 155 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 156 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 157 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 158 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 159 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 160 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 161 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 162 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 163 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 164 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 165 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 166 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 167 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 168 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 169 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 170 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 171 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 172 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 173 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 174 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 175 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 176 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 177 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 178 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 179 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 180 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 181 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 182 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 183 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 184 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 185 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 186 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 187 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 188 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 189 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 190 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 191 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 192 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 193 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 194 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 195 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 196 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 197 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 198 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 199 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 200 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 201 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 202 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 203 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 204 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 205 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 206 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 207 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 208 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 209 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 210 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 215 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 216 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 217 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 222 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 223 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 224 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 225 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 226 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 227 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 228 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 229 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 230 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 231 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 232 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 233 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 234 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 235 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 236 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 237 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 238 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 239 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 240 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 241 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 242 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 243 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 244 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 245 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 246 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 247 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 248 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 249 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 250 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 251 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 252 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 253 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 254 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 255 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 256 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 257 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 258 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 259 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 260 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 261 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 262 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 263 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 264 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 265 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 266 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 267 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 268 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 269 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 270 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 271 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 272 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 273 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 274 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 275 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 276 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 277 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 278 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 279 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 280 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 281 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 282 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 283 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 284 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 285 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 286 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 287 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 288 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 289 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 290 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 291 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 292 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 293 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 294 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 295 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 296 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 301 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 302 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 303 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 304 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 305 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 306 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 307 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 308 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 309 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 310 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 311 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 312 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 313 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 314 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 315 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 316 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 317 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 318 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 319 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 320 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 321 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 322 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 323 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 324 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 325 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 326 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 327 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 328 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 329 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 330 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 331 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 332 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 333 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 334 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 335 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 336 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 337 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 338 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 339 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 340 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 341 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 342 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 347 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 348 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 349 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 350 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 351 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 352 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 353 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 354 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 355 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 360 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 361 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 362 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 363 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 364 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 365 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 366 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 367 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 368 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 369 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 370 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 375 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 376 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 377 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 378 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 379 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 380 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 381 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 382 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 383 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 384 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 385 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 386 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 387 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 388 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 389 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 390 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 391 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 392 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 393 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 394 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 395 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 396 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 397 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 398 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 399 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 400 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 401 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 402 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 403 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 404 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 405 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 406 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 407 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 408 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 409 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 410 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 411 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 412 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 413 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 414 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 415 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 416 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 417 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 418 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 419 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 420 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 421 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 422 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 423 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 424 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 425 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 426 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 427 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 428 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 433 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 434 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 435 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 440 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 441 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 442 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 447 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 448 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 449 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 450 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 451 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 452 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 453 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 454 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 455 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 456 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 457 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 458 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 459 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 460 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 461 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 462 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 463 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 464 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 465 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 466 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 467 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 472 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 477 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 478 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 479 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 480 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 485 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 486 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 487 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 492 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 493 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 494 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 499 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 500 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 501 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 502 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 503 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 504 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 505 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 506 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 507 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 508 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 509 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 510 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 511 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 512 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 513 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 518 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 519 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 520 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 521 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 522 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 523 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 524 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 525 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 526 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 527 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 528 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 529 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 530 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 531 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 532 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 533 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 534 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 535 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 536 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 537 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 538 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 539 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 540 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 545 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 546 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 547 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 548 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 549 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 550 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 551 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 556 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 557 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 558 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 559 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 560 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 561 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 562 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 563 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 564 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 565 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 566 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 567 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 568 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 569 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 570 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 571 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 572 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 573 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 574 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 579 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_09/denovo145_s20.cif b/soup/full20/parents/low/shard_09/denovo145_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8530183a3e6dc89b5a40c6e74a0d60c2c84c776f --- /dev/null +++ b/soup/full20/parents/low/shard_09/denovo145_s20.cif @@ -0,0 +1,623 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 14 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 15 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 16 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 17 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 18 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 23 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 24 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 29 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 30 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 31 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 32 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 33 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 42 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 43 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 44 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 45 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 46 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 47 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 48 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 53 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 54 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 59 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 60 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 61 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 62 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 63 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 64 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 65 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 66 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 67 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 68 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 69 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 70 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 71 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 72 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 73 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 78 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 79 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 80 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 81 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 86 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 87 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 88 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 93 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 94 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 95 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 96 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 97 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 98 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 99 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 100 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 101 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 102 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 103 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 104 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 105 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 106 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 107 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 108 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 109 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 110 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 111 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 112 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 113 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 114 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 115 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 116 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 117 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 118 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 119 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 120 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 125 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 126 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 127 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 128 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 129 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 134 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 135 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 136 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 137 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 138 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 139 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 140 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 141 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 142 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 143 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 144 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 149 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 158 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 159 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 160 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 161 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 162 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 167 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 168 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 169 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 170 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 171 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 172 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 173 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 174 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 175 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 176 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 177 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 178 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 179 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 180 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 181 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 186 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 187 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 188 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 189 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 190 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 191 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 192 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 193 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 194 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 195 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 196 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 197 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 198 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 199 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 200 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 201 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 202 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 203 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 204 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 205 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 206 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 207 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 208 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 209 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 210 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 211 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 212 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 213 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 218 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 219 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 220 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 225 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 226 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 227 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 228 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 229 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 234 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 235 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 236 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 237 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 238 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 239 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 240 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 241 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 242 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 243 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 244 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 245 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 246 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 247 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 248 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 249 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 250 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 251 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 252 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 253 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 254 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 255 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 256 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 257 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 258 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 259 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 260 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 261 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 262 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 263 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 264 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 265 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 266 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 267 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 268 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 269 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 270 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 271 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 272 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 273 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 274 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 275 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 276 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 277 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 278 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 279 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 280 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 281 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 282 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 283 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 288 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 289 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 290 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 291 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 292 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 293 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 294 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 295 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 296 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 297 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 298 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 299 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 300 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 305 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 306 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 307 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 308 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 309 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 310 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 311 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 312 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 313 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 314 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 315 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 316 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 317 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 318 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 323 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 324 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 325 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 326 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 327 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 328 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 329 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 330 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 331 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 332 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 333 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 334 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 335 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 336 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 337 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 338 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 339 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 340 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 345 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 346 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 347 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 348 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 349 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 350 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 351 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 352 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 353 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 354 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 359 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 360 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 361 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 362 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 363 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 364 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 365 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 366 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 367 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 368 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 369 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 370 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 375 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 376 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 377 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 378 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 379 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 380 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 381 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 386 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 387 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 388 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 389 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 390 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 391 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 392 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 393 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 394 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 395 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 396 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 397 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 398 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 399 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 400 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 401 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 402 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 403 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 404 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 409 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 410 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 411 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 412 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 413 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 414 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 415 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 416 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 417 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 418 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 419 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 420 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 421 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 422 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 423 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 424 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 425 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 426 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 427 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 428 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 429 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 430 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 431 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 432 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 433 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 434 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 435 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 436 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 437 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 438 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 439 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 440 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 441 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 442 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 443 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 444 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 445 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 446 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 447 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 448 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 449 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 450 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 451 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 452 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 453 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 454 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 455 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 456 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 457 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 458 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 459 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 460 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 461 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 462 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 463 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 464 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 465 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 466 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 467 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 468 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 469 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 470 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 471 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 472 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 473 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 474 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 475 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 476 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 477 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 478 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 479 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 480 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 481 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 482 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 483 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 488 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 489 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 490 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 491 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 492 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 493 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 494 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 495 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 496 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 497 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 498 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 499 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 500 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 501 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 502 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 503 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 504 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 505 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 506 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 507 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 508 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 509 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 510 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 511 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 512 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 513 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 514 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 515 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 516 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 517 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 518 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 519 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 520 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 521 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 522 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 523 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 524 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 525 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 526 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 527 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 528 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 529 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 530 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 531 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 532 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 533 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 534 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 535 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 536 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 537 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 538 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 539 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 540 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 541 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 542 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 543 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 544 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 545 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 546 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 547 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 548 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 549 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 550 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 551 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 552 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 553 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 554 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 555 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 556 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 557 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 558 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 559 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 560 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 561 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 562 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 563 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 564 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 565 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 566 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 567 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 568 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 569 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 570 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 571 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 572 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 573 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 574 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 575 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 576 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 577 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 578 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 579 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 580 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 581 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 582 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 583 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 584 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 585 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 586 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 587 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 588 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 589 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 590 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 591 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 592 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 593 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 594 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 595 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 596 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 597 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 598 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 599 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 600 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 601 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 602 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 603 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 604 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 605 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 606 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 607 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/full20/parents/low/shard_09/denovo159_s20.cif b/soup/full20/parents/low/shard_09/denovo159_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..103fbcf313c756cc70db90fc520bd822da659c61 --- /dev/null +++ b/soup/full20/parents/low/shard_09/denovo159_s20.cif @@ -0,0 +1,572 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 11 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 12 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 13 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 18 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 19 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 20 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 21 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 22 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 27 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 28 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 47 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 48 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 49 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 50 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 51 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 56 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 57 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 58 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 67 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 68 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 69 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 70 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 71 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 72 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 73 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 78 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 79 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 84 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 89 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 90 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 91 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 96 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 97 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 98 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 99 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 100 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 105 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 106 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 107 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 108 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 113 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 118 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 119 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 120 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 125 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 126 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 127 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 132 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 133 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 134 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 139 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 140 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 141 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 142 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 143 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 148 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 149 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 150 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 151 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 152 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 157 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 158 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 159 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 160 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 161 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 162 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 163 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 164 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 165 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 166 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 167 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 172 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 173 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 174 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 175 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 176 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 181 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 182 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 183 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 184 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 185 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 186 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 191 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 192 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 193 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 198 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 199 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 200 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 205 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 206 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 207 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 212 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 213 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 218 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 219 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 224 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 225 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 226 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 227 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 228 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 229 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 230 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 231 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 232 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 233 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 234 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 235 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 236 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 237 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 238 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 239 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 240 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 241 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 242 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 243 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 244 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 245 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 246 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 247 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 248 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 249 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 250 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 251 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 252 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 253 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 254 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 255 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 256 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 257 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 258 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 259 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 264 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 265 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 266 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 267 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 268 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 269 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 270 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 271 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 272 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 273 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 274 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 275 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 276 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 281 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 282 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 283 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 284 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 289 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 290 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 295 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 296 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 297 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 298 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 299 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 300 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 301 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 306 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 307 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 308 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 309 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 314 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 315 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 316 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 317 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 318 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 319 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 320 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 321 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 322 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 323 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 324 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 325 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 326 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 327 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 328 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 329 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 330 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 331 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 332 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 333 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 334 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 335 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 336 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 337 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 338 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 339 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 344 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 345 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 346 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 347 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 348 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 349 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 350 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 351 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 352 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 353 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 354 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 359 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 360 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 361 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 366 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 367 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 368 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 373 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 374 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 379 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 380 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 381 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 382 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 383 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 388 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 389 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 390 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 391 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 392 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 401 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 402 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 403 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 408 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 409 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 410 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 411 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 412 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 413 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 418 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 419 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 420 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 421 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 422 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 423 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 424 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 425 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 426 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 427 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 428 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 429 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 434 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 435 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 436 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 437 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 438 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 439 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 440 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 441 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 442 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 443 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 444 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 445 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 446 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 451 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 452 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 453 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 454 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 455 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 456 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 457 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 458 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 459 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 460 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 461 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 462 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 463 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 464 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 465 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 466 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 467 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 468 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 469 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 470 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 471 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 472 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 473 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 474 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 475 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 476 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 477 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 478 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 479 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 480 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 481 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 482 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 483 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 484 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 485 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 486 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 487 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 488 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 489 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 490 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 491 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 492 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 493 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 494 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 495 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 496 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 497 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 498 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 503 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 504 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 505 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 506 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 507 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 516 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 517 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 518 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 519 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 520 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 521 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 522 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 523 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 524 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 525 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 526 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 527 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 528 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 529 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 530 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 531 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 532 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 533 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 534 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 535 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 536 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 537 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 538 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 539 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 540 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 541 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 542 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 543 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 544 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 545 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 546 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 547 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 548 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 549 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 550 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 551 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 552 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 553 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 554 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 555 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 556 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/full20/parents/low/shard_09/denovo186_s20.cif b/soup/full20/parents/low/shard_09/denovo186_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e57c8f8c13811e7e1efd94568020a2ffd7ae5ffa --- /dev/null +++ b/soup/full20/parents/low/shard_09/denovo186_s20.cif @@ -0,0 +1,583 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 13 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 14 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 23 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 24 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 25 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 26 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 27 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 32 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 33 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 42 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 43 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 44 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 45 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 46 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 47 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 48 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 49 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 50 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 55 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 56 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 57 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 58 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 59 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 60 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 61 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 62 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 63 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 64 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 65 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 66 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 67 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 72 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 73 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 74 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 75 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 76 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 77 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 78 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 83 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 84 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 85 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 86 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 87 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 88 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 89 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 94 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 99 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 100 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 101 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 102 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 103 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 104 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 105 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 106 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 107 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 108 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 109 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 110 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 115 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 124 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 125 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 126 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 127 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 128 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 133 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 134 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 135 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 140 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 141 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 146 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 151 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 152 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 153 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 158 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 159 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 160 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 161 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 162 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 163 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 164 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 165 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 170 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 171 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 172 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 173 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 174 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 175 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 176 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 177 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 178 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 179 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 180 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 181 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 182 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 183 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 184 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 185 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 186 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 187 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 188 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 189 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 190 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 191 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 192 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 193 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 194 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 195 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 196 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 197 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 198 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 199 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 200 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 201 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 202 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 203 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 204 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 205 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 206 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 207 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 208 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 209 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 210 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 211 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 212 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 213 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 214 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 215 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 216 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 217 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 218 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 219 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 224 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 225 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 226 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 227 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 228 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 229 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 230 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 231 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 232 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 233 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 234 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 235 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 236 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 237 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 238 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 239 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 240 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 241 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 242 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 243 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 244 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 245 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 246 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 247 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 248 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 249 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 250 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 251 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 252 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 253 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 254 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 255 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 256 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 257 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 258 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 259 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 260 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 265 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 266 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 267 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 268 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 269 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 270 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 271 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 272 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 273 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 274 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 275 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 276 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 277 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 278 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 279 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 280 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 281 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 282 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 283 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 284 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 285 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 286 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 287 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 288 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 289 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 290 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 291 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 292 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 293 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 294 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 295 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 296 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 297 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 302 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 303 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 304 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 305 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 306 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 307 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 308 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 309 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 310 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 311 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 312 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 313 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 314 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 315 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 316 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 317 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 318 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 319 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 320 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 321 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 322 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 323 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 324 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 325 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 326 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 327 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 328 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 329 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 330 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 331 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 332 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 337 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 338 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 339 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 340 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 341 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 346 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 347 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 348 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 349 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 350 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 351 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 352 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 353 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 354 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 355 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 356 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 357 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 358 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 359 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 360 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 361 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 362 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 363 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 368 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 369 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 370 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 371 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 372 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 373 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 374 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 375 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 376 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 377 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 378 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 379 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 380 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 381 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 382 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 383 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 384 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 385 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 386 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 387 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 388 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 389 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 390 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 391 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 392 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 393 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 394 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 399 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 400 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 401 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 402 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 403 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 404 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 405 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 406 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 407 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 408 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 409 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 410 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 411 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 412 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 413 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 414 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 415 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 416 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 417 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 418 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 419 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 420 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 421 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 422 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 423 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 424 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 425 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 426 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 427 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 428 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 429 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 430 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 431 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 432 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 433 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 434 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 435 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 436 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 437 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 438 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 439 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 440 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 441 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 442 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 443 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 444 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 445 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 446 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 447 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 448 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 449 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 450 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 451 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 452 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 453 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 454 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 455 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 456 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 457 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 458 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 459 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 460 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 461 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 462 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 463 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 464 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 465 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 466 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 467 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 468 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 469 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 470 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 471 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 472 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 473 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 474 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 475 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 476 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 477 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 478 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 479 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 480 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 481 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 482 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 483 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 484 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 485 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 486 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 487 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 492 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 493 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 494 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 495 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 496 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 497 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 498 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 499 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 500 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 501 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 502 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 503 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 504 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 505 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 506 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 507 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 508 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 509 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 510 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 511 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 512 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 513 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 514 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 515 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 516 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 517 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 518 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 519 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 520 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 521 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 522 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 523 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 524 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 525 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 526 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 527 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 528 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 529 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 530 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 531 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 532 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 533 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 534 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 535 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 536 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 537 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 538 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 539 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 540 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 541 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 542 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 543 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 544 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 545 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 546 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 547 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 548 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 549 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 550 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 551 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 552 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 553 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 554 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 555 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 556 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 557 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 558 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 559 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 560 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 561 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 562 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 563 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 564 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 565 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 566 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 567 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/full20/parents/low/shard_09/denovo40_s20.cif b/soup/full20/parents/low/shard_09/denovo40_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..7ceb7a77c6262bf9e6b302c68fbb0f48de03dedf --- /dev/null +++ b/soup/full20/parents/low/shard_09/denovo40_s20.cif @@ -0,0 +1,605 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 20 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 21 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 22 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 23 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 24 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 29 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 30 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 31 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 36 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 37 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 38 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 39 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 40 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 45 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 46 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 47 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 48 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 49 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 54 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 55 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 56 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 57 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 58 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 63 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 64 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 65 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 78 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 79 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 80 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 81 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 82 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 91 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 92 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 93 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 98 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 99 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 100 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 105 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 106 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 111 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 112 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 113 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 118 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 119 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 120 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 121 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 122 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 127 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 128 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 133 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 134 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 135 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 136 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 137 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 142 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 143 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 144 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 145 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 146 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 147 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 148 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 153 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 154 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 155 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 156 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 157 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 158 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 159 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 160 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 161 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 162 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 163 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 164 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 169 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 174 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 175 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 176 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 181 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 182 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 183 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 184 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 185 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 186 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 187 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 192 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 193 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 194 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 195 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 196 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 197 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 198 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 199 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 200 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 201 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 202 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 207 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 208 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 209 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 214 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 215 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 216 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 217 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 218 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 219 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 220 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 221 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 222 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 223 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 224 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 225 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 226 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 227 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 228 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 233 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 234 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 235 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 236 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 237 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 238 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 239 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 240 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 241 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 242 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 247 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 248 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 249 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 254 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 255 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 256 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 257 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 258 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 259 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 260 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 265 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 266 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 267 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 268 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 269 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 270 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 271 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 272 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 273 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 274 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 275 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 276 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 277 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 278 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 283 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 292 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 293 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 294 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 299 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 300 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 301 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 302 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 303 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 304 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 305 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 306 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 307 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 308 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 309 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 310 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 311 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 312 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 313 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 314 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 315 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 316 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 317 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 318 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 319 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 320 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 321 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 322 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 323 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 328 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 329 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 330 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 331 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 332 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 337 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 338 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 339 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 340 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 345 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 346 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 347 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 348 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 349 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 354 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 355 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 356 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 357 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 358 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 363 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 364 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 365 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 366 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 367 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 368 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 369 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 370 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 371 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 372 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 373 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 374 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 375 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 376 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 377 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 378 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 379 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 380 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 381 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 382 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 383 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 384 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 385 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 386 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 387 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 388 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 389 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 390 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 391 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 392 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 393 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 394 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 395 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 400 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 401 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 402 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 403 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 404 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 405 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 406 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 407 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 408 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 409 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 410 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 411 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 412 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 413 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 414 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 415 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 416 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 417 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 418 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 419 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 420 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 421 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 422 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 423 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 428 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 429 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 430 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 431 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 432 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 433 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 434 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 435 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 436 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 437 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 438 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 439 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 440 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 441 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 442 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 443 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 444 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 445 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 446 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 447 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 448 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 449 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 450 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 451 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 452 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 453 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 454 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 455 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 456 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 457 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 458 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 459 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 460 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 461 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 462 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 463 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 464 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 469 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 470 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 471 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 476 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 477 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 478 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 479 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 480 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 481 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 482 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 483 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 484 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 485 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 486 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 487 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 488 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 489 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 494 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 495 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 496 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 497 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 498 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 499 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 500 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 501 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 506 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 507 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 508 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 509 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 510 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 511 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 512 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 513 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 514 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 515 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 516 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 517 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 518 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 519 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 520 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 521 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 522 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 523 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 528 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 529 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 530 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 531 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 536 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 537 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 538 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 539 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 540 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 541 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 542 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 547 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 548 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 549 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 550 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 551 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 552 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 553 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 554 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 555 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 556 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 557 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 558 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 559 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 560 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 561 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 562 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 563 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 564 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 565 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 566 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 567 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 568 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 569 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 570 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 571 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 572 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 573 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 574 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 575 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 576 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 577 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 578 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 579 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 580 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 581 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 582 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 583 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 584 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 585 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 586 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 587 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 588 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 589 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/full20/parents/low/shard_09/denovo46_s20.cif b/soup/full20/parents/low/shard_09/denovo46_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..671918e943e5c9343d20dc264f96023ac6f6fc4f --- /dev/null +++ b/soup/full20/parents/low/shard_09/denovo46_s20.cif @@ -0,0 +1,627 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 19 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 20 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 21 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 26 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 27 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 28 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 43 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 44 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 45 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 46 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 47 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 52 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 53 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 54 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 63 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 64 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 65 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 70 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 71 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 72 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 73 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 74 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 79 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 80 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 81 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 82 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 87 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 88 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 89 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 102 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 103 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 104 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 105 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 106 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 107 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 108 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 109 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 110 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 115 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 116 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 117 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 122 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 123 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 124 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 125 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 126 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 127 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 128 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 133 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 134 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 135 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 140 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 141 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 142 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 143 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 148 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 149 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 150 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 155 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 156 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 157 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 158 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 167 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 168 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 169 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 174 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 175 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 176 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 177 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 178 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 179 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 180 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 181 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 182 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 183 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 184 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 185 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 186 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 187 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 188 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 189 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 190 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 191 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 192 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 197 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 198 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 199 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 200 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 201 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 202 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 203 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 204 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 205 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 206 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 207 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 212 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 213 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 218 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 219 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 220 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 221 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 222 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 223 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 224 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 229 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 230 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 231 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 232 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 237 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 238 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 239 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 244 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 249 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 250 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 251 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 252 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 253 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 254 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 255 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 260 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 261 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 262 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 263 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 264 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 265 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 266 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 267 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 268 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 269 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 270 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 271 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 272 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 273 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 274 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 275 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 276 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 277 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 278 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 279 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 280 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 281 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 282 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 287 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 288 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 289 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 290 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 291 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 292 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 293 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 294 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 295 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 296 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 297 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 298 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 299 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 300 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 305 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 306 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 307 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 308 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 309 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 310 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 311 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 312 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 317 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 318 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 319 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 320 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 321 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 326 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 327 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 328 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 329 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 330 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 335 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 336 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 337 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 338 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 339 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 340 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 341 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 342 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 343 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 344 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 345 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 346 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 347 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 348 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 349 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 350 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 351 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 352 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 353 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 354 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 355 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 356 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 357 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 358 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 359 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 360 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 361 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 362 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 363 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 364 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 365 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 366 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 367 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 368 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 369 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 370 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 371 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 372 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 373 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 374 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 375 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 376 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 377 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 378 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 379 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 380 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 381 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 382 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 383 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 384 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 385 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 386 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 387 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 388 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 389 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 390 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 391 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 392 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 393 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 394 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 395 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 396 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 397 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 398 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 399 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 400 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 401 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 402 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 403 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 404 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 405 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 406 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 407 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 408 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 409 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 410 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 411 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 412 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 413 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 414 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 415 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 416 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 417 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 418 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 419 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 420 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 425 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 426 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 427 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 428 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 429 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 430 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 431 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 432 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 433 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 434 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 435 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 436 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 437 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 438 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 439 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 440 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 441 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 442 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 443 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 444 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 445 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 446 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 447 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 448 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 449 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 450 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 451 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 452 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 453 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 454 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 455 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 456 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 457 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 458 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 459 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 460 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 461 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 462 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 463 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 464 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 465 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 466 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 467 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 468 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 469 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 470 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 471 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 472 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 473 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 474 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 475 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 476 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 477 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 478 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 479 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 480 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 481 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 482 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 483 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 484 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 485 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 486 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 487 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 488 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 489 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 490 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 491 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 492 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 493 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 494 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 495 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 496 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 497 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 498 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 499 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 500 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 501 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 502 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 503 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 504 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 505 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 506 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 507 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 508 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 509 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 510 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 511 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 512 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 513 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 514 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 515 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 516 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 517 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 518 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 519 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 520 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 521 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 522 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 523 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 524 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 525 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 526 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 527 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 528 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 529 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 530 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 531 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 532 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 533 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 534 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 535 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 536 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 537 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 538 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 539 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 540 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 541 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 542 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 543 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 544 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 545 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 546 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 547 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 548 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 549 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 550 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 551 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 552 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 553 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 554 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 555 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 556 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 557 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 558 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 559 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 560 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 561 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 562 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 563 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 564 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 565 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 566 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 567 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 568 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 569 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 570 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 571 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 572 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 573 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 574 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 575 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 576 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 577 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 578 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 579 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 580 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 581 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 582 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 583 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 584 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 585 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 586 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 587 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 588 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 589 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 590 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 591 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 592 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 593 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 594 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 595 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 596 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 597 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 598 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 599 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 600 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 601 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 602 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 603 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 604 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 605 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 606 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 607 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 608 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 609 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 610 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 611 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/full20/parents/low/shard_09/denovo63_s20.cif b/soup/full20/parents/low/shard_09/denovo63_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5a40e7e665ab6b2def159e2e38ba9bf7c4b27057 --- /dev/null +++ b/soup/full20/parents/low/shard_09/denovo63_s20.cif @@ -0,0 +1,573 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 15 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 16 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 17 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 18 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 19 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 24 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 25 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 26 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 31 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 36 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 37 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 38 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 43 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 44 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 45 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 46 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 47 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 48 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 49 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 54 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 59 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 60 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 61 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 66 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 67 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 68 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 69 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 74 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 75 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 76 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 81 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 82 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 83 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 88 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 89 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 90 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 95 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 96 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 101 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 102 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 103 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 108 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 109 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 110 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 115 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 120 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 121 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 122 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 127 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 132 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 133 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 138 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 143 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 144 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 145 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 150 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 151 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 152 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 153 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 154 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 159 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 160 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 161 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 166 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 167 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 168 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 169 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 174 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 175 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 176 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 181 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 186 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 187 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 188 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 193 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 194 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 195 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 196 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 197 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 198 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 199 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 204 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 209 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 210 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 211 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 216 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 217 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 222 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 223 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 224 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 225 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 226 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 227 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 228 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 229 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 230 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 231 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 232 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 233 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 234 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 235 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 236 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 237 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 238 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 239 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 240 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 241 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 246 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 247 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 248 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 249 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 250 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 251 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 252 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 253 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 254 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 255 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 256 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 257 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 258 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 259 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 260 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 261 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 262 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 263 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 264 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 265 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 266 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 267 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 268 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 269 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 270 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 271 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 272 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 273 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 274 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 275 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 276 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 277 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 278 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 279 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 280 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 281 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 282 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 283 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 284 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 285 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 286 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 287 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 288 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 289 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 290 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 291 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 292 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 293 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 294 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 295 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 296 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 297 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 298 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 299 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 300 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 301 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 302 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 303 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 304 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 305 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 306 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 307 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 308 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 309 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 310 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 311 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 312 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 313 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 314 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 315 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 316 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 317 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 318 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 319 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 320 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 321 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 322 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 323 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 324 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 325 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 326 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 327 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 328 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 329 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 330 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 331 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 332 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 333 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 334 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 335 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 336 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 337 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 338 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 339 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 340 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 341 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 342 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 343 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 344 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 345 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 346 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 347 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 348 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 349 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 350 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 351 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 352 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 353 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 354 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 355 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 356 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 357 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 358 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 359 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 360 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 361 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 362 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 363 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 364 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 365 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 366 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 367 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 368 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 369 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 370 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 371 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 372 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 373 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 374 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 375 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 376 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 377 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 378 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 383 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 384 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 385 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 386 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 387 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 388 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 389 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 390 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 391 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 392 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 393 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 394 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 395 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 400 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 401 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 402 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 403 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 404 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 405 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 406 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 407 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 408 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 409 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 410 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 411 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 412 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 413 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 414 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 415 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 416 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 417 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 418 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 419 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 420 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 421 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 422 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 423 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 424 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 425 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 426 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 431 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 432 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 433 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 434 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 435 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 436 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 437 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 438 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 439 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 440 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 441 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 442 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 443 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 444 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 445 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 446 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 447 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 448 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 449 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 450 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 451 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 452 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 453 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 454 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 455 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 456 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 457 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 458 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 459 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 460 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 461 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 462 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 463 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 464 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 465 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 466 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 467 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 468 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 469 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 470 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 471 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 472 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 473 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 474 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 475 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 476 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 477 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 478 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 479 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 480 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 481 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 482 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 483 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 484 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 485 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 486 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 487 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 488 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 489 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 490 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 491 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 492 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 493 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 494 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 495 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 496 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 497 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 498 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 499 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 500 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 501 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 502 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 503 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 504 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 505 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 506 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 507 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 508 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 509 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 510 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 511 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 512 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 513 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 514 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 515 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 516 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 517 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 518 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 519 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 520 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 521 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 522 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 523 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 524 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 525 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 526 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 527 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 528 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 529 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 530 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 531 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 532 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 533 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 534 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 535 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 536 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 537 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 538 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 539 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 540 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 541 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 542 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 543 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 544 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 545 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 546 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 547 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 548 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 549 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 550 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 551 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 552 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 553 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 554 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 555 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 556 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 557 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/probiotic10/high/checkpoints/posttrain/model_ep0000.weights.h5 b/soup/probiotic10/high/checkpoints/posttrain/model_ep0000.weights.h5 new file mode 100644 index 0000000000000000000000000000000000000000..e87dd57e8d72c667064d0c215de3fb429588864e --- /dev/null +++ b/soup/probiotic10/high/checkpoints/posttrain/model_ep0000.weights.h5 @@ -0,0 +1,3 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sha256:dc6d8d389bb784a166bd3e0218963a9220e84fd0199ba1246963849a8e99f7f5 +size 1719784 diff --git a/soup/probiotic10/high/checkpoints/posttrain/sac_ep0014_log_alpha.npy b/soup/probiotic10/high/checkpoints/posttrain/sac_ep0014_log_alpha.npy new file mode 100644 index 0000000000000000000000000000000000000000..09ec66f4ff6574fa3d8f48a067b2e3317b06549e --- /dev/null +++ b/soup/probiotic10/high/checkpoints/posttrain/sac_ep0014_log_alpha.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6c253d628f1b90353406a807dcb3dcfa046fda71ae67f1b287e3cc0104b933ca +size 132 diff --git a/soup/probiotic10/high/denovo107_s20.cif b/soup/probiotic10/high/denovo107_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..acfd65d1e47d6e6aa1001b0abbbb22f3558d43e1 --- /dev/null +++ b/soup/probiotic10/high/denovo107_s20.cif @@ -0,0 +1,621 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 17 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 18 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 19 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 20 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 21 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 26 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 27 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 36 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 37 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 38 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 39 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 44 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 45 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 46 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 47 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 48 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 49 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 50 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 55 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 56 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 57 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 62 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 63 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 64 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 65 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 78 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 79 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 80 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 85 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 86 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 87 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 88 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 89 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 90 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 91 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 92 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 93 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 94 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 95 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 96 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 101 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 102 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 103 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 108 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 109 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 110 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 111 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 112 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 117 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 118 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 123 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 128 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 129 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 130 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 131 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 132 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 133 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 134 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 139 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 140 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 141 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 146 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 147 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 148 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 149 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 150 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 151 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 152 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 153 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 154 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 155 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 156 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 161 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 162 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 163 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 164 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 165 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 166 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 167 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 168 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 169 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 174 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 175 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 176 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 177 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 178 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 183 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 184 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 185 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 186 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 187 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 188 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 189 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 190 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 191 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 192 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 193 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 194 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 195 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 200 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 201 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 202 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 203 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 204 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 205 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 206 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 207 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 208 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 209 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 210 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 211 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 212 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 213 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 218 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 219 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 220 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 225 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 226 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 227 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 228 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 229 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 234 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 235 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 236 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 237 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 238 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 239 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 240 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 241 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 242 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 243 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 244 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 245 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 246 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 247 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 248 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 249 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 250 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 251 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 252 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 253 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 254 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 255 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 256 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 257 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 258 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 259 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 260 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 265 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 266 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 267 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 268 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 269 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 274 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 275 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 276 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 277 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 278 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 283 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 284 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 285 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 286 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 287 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 292 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 293 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 294 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 295 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 296 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 297 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 298 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 299 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 300 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 305 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 306 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 307 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 308 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 309 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 314 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 319 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 320 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 321 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 322 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 323 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 328 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 329 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 330 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 331 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 332 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 333 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 334 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 335 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 336 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 337 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 338 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 339 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 340 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 341 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 342 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 343 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 344 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 345 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 346 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 347 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 348 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 353 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 354 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 355 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 360 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 361 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 362 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 363 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 364 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 365 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 366 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 367 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 368 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 369 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 370 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 371 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 372 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 373 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 374 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 375 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 376 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 377 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 378 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 379 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 380 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 381 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 382 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 383 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 384 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 385 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 386 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 387 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 388 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 389 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 390 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 391 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 392 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 393 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 394 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 395 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 396 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 397 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 398 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 399 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 400 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 401 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 402 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 403 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 404 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 405 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 406 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 407 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 408 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 409 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 410 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 411 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 412 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 413 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 414 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 415 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 420 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 421 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 422 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 423 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 424 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 425 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 426 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 427 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 428 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 429 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 430 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 431 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 432 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 433 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 434 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 435 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 440 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 441 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 442 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 443 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 444 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 445 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 446 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 447 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 448 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 449 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 450 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 451 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 452 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 453 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 454 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 455 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 456 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 457 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 458 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 459 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 460 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 461 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 462 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 463 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 464 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 465 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 466 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 467 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 468 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 469 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 470 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 471 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 472 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 473 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 474 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 475 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 476 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 477 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 478 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 479 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 480 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 481 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 482 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 483 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 484 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 485 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 486 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 487 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 488 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 489 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 490 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 491 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 492 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 493 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 494 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 495 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 496 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 497 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 498 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 499 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 500 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 501 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 502 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 503 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 504 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 505 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 506 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 507 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 508 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 509 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 510 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 511 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 512 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 513 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 514 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 515 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 516 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 517 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 518 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 519 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 520 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 521 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 522 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 523 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 524 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 525 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 526 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 527 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 528 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 529 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 530 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 531 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 532 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 533 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 534 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 535 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 536 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 537 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 538 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 539 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 540 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 541 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 542 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 543 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 544 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 545 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 550 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 551 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 552 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 553 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 554 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 555 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 556 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 557 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 558 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 559 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 560 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 561 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 562 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 563 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 564 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 565 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 570 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 571 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 576 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 577 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 578 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 579 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 580 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 585 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 586 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 587 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 588 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 593 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 594 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 595 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 600 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 601 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 602 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 603 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 604 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 605 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/probiotic10/high/denovo133_s20.cif b/soup/probiotic10/high/denovo133_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ef787ca02ae0075b73b3a384786f76631344883f --- /dev/null +++ b/soup/probiotic10/high/denovo133_s20.cif @@ -0,0 +1,564 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 27 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 28 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 29 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 34 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 35 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 40 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 45 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 46 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 47 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 48 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 49 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 54 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 55 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 56 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 57 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 62 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 63 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 64 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 69 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 74 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 75 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 76 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 81 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 82 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 87 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 88 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 89 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 94 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 95 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 96 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 97 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 102 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 103 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 104 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 105 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 106 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 107 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 108 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 109 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 110 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 111 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 112 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 113 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 114 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 119 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 120 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 121 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 122 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 123 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 124 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 125 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 126 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 127 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 128 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 129 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 130 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 131 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 132 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 133 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 134 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 135 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 136 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 137 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 138 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 139 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 140 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 141 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 142 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 143 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 144 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 145 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 150 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 151 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 152 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 153 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 154 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 155 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 156 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 157 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 158 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 159 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 160 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 161 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 162 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 163 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 164 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 165 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 166 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 167 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 168 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 169 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 170 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 171 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 172 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 173 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 174 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 175 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 176 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 177 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 178 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 179 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 184 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 185 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 186 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 187 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 188 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 189 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 190 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 191 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 192 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 193 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 194 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 195 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 196 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 197 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 198 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 199 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 200 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 201 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 202 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 203 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 204 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 205 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 206 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 207 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 208 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 209 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 210 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 211 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 212 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 213 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 214 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 215 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 216 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 217 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 218 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 219 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 220 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 221 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 222 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 227 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 228 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 229 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 230 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 231 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 232 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 233 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 234 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 235 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 236 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 237 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 238 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 239 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 240 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 241 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 242 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 243 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 244 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 245 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 246 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 247 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 248 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 249 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 250 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 251 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 252 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 253 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 254 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 255 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 256 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 257 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 258 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 259 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 260 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 261 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 262 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 263 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 264 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 265 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 266 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 267 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 268 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 269 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 270 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 271 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 272 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 273 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 274 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 275 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 276 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 277 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 278 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 279 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 280 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 281 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 282 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 283 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 284 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 285 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 286 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 287 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 288 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 289 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 290 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 291 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 292 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 293 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 294 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 295 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 296 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 297 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 298 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 299 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 300 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 301 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 302 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 303 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 304 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 305 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 306 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 307 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 308 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 309 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 310 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 311 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 312 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 313 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 314 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 315 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 316 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 317 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 318 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 319 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 320 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 321 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 322 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 323 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 324 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 325 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 326 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 327 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 328 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 329 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 330 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 331 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 332 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 333 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 334 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 335 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 336 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 337 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 338 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 339 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 340 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 341 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 342 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 343 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 344 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 345 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 346 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 347 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 348 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 349 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 350 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 351 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 352 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 353 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 354 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 355 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 356 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 357 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 358 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 359 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 360 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 361 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 362 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 363 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 364 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 365 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 366 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 367 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 368 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 369 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 370 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 371 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 372 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 373 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 374 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 375 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 376 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 377 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 378 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 379 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 380 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 381 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 382 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 383 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 384 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 385 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 386 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 387 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 388 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 389 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 390 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 391 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 392 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 393 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 394 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 395 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 396 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 397 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 398 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 399 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 400 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 401 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 402 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 403 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 404 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 405 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 406 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 407 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 408 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 409 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 410 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 411 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 412 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 413 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 414 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 415 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 416 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 417 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 418 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 419 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 420 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 421 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 422 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 423 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 424 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 425 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 426 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 427 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 428 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 429 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 430 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 431 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 432 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 433 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 434 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 435 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 436 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 437 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 438 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 439 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 440 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 441 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 442 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 443 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 444 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 445 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 446 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 447 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 448 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 449 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 450 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 451 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 452 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 453 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 454 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 455 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 456 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 457 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 458 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 459 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 460 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 461 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 462 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 463 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 464 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 465 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 466 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 467 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 468 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 469 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 470 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 471 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 472 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 473 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 474 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 475 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 476 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 477 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 478 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 479 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 480 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 481 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 482 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 483 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 484 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 485 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 486 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 487 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 488 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 489 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 490 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 491 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 492 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 493 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 494 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 495 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 496 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 497 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 498 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 499 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 500 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 501 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 502 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 503 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 504 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 505 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 506 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 507 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 508 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 509 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 510 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 511 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 512 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 513 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 514 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 515 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 516 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 517 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 518 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 519 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 520 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 521 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 522 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 523 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 524 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 525 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 526 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 527 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 528 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 529 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 530 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 531 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 532 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 533 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 534 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 535 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 536 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 537 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 538 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 539 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 540 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 541 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 542 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 543 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 544 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 545 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 546 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 547 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 548 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/probiotic10/high/denovo135_s20.cif b/soup/probiotic10/high/denovo135_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2416a168f0a52cca883051b539c9bd69015e701e --- /dev/null +++ b/soup/probiotic10/high/denovo135_s20.cif @@ -0,0 +1,549 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 19 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 24 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 25 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 26 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 27 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 32 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 37 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 42 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 47 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 48 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 49 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 50 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 51 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 52 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 53 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 54 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 55 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 56 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 57 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 58 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 59 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 60 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 61 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 62 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 63 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 64 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 65 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 66 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 67 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 68 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 69 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 70 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 71 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 72 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 73 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 74 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 75 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 76 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 77 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 78 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 79 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 80 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 81 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 82 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 83 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 84 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 85 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 86 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 87 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 88 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 89 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 90 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 91 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 92 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 93 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 94 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 95 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 96 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 97 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 98 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 99 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 100 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 101 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 102 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 103 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 104 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 105 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 106 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 107 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 108 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 109 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 110 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 111 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 112 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 113 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 114 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 115 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 116 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 117 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 118 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 119 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 120 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 121 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 122 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 123 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 124 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 125 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 126 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 127 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 128 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 129 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 130 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 131 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 132 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 133 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 134 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 135 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 136 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 137 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 138 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 139 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 140 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 141 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 142 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 143 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 144 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 145 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 146 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 147 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 148 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 149 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 150 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 151 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 152 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 153 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 154 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 155 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 156 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 157 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 158 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 159 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 160 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 161 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 162 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 163 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 164 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 165 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 166 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 167 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 168 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 169 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 170 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 171 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 172 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 173 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 174 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 175 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 176 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 177 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 178 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 179 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 180 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 181 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 182 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 183 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 184 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 185 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 186 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 187 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 188 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 189 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 190 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 191 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 192 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 193 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 194 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 195 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 196 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 197 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 198 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 199 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 200 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 201 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 202 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 203 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 204 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 205 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 206 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 207 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 208 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 209 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 210 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 211 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 212 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 213 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 214 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 215 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 216 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 217 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 218 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 219 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 220 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 221 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 222 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 223 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 224 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 225 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 226 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 227 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 228 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 229 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 230 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 231 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 232 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 233 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 234 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 235 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 236 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 237 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 238 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 239 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 240 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 241 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 242 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 243 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 244 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 245 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 246 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 247 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 248 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 249 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 250 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 251 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 252 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 253 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 254 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 255 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 256 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 257 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 258 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 259 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 260 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 261 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 262 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 263 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 264 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 265 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 266 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 267 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 268 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 269 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 270 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 271 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 272 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 273 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 274 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 275 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 276 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 277 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 278 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 279 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 280 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 281 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 282 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 283 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 284 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 285 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 286 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 287 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 288 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 289 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 290 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 291 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 292 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 293 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 294 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 295 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 296 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 297 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 298 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 299 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 300 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 301 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 302 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 303 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 304 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 305 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 306 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 307 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 308 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 309 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 310 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 311 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 312 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 313 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 314 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 315 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 316 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 317 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 318 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 319 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 320 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 321 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 322 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 323 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 324 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 325 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 326 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 327 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 328 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 329 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 330 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 331 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 332 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 333 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 334 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 335 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 336 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 337 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 338 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 339 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 340 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 341 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 342 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 343 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 344 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 345 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 346 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 347 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 348 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 349 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 350 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 351 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 352 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 353 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 354 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 355 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 356 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 357 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 358 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 359 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 360 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 361 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 362 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 363 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 364 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 365 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 366 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 367 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 368 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 369 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 370 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 371 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 372 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 373 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 374 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 375 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 376 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 377 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 378 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 379 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 380 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 381 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 382 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 383 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 384 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 385 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 386 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 387 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 388 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 389 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 390 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 391 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 392 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 393 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 394 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 395 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 396 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 397 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 398 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 399 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 400 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 401 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 402 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 403 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 404 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 405 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 406 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 407 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 408 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 409 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 410 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 411 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 412 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 413 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 414 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 415 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 416 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 417 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 418 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 419 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 420 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 421 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 422 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 423 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 424 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 425 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 426 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 427 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 428 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 429 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 430 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 431 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 432 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 433 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 434 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 435 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 436 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 437 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 438 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 439 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 440 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 441 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 442 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 443 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 444 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 445 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 446 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 447 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 448 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 449 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 450 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 451 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 452 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 453 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 454 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 455 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 456 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 457 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 458 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 459 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 460 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 461 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 462 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 463 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 464 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 465 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 466 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 467 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 468 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 469 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 470 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 471 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 472 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 473 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 474 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 475 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 476 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 477 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 478 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 479 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 480 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 481 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 482 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 483 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 484 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 485 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 486 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 487 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 488 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 489 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 490 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 491 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 492 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 493 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 494 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 495 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 496 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 497 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 498 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 499 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 500 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 501 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 502 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 503 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 504 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 505 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 506 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 507 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 508 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 509 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 510 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 511 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 512 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 513 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 514 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 515 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 516 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 517 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 518 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 519 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 520 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 521 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 522 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 523 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 524 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 525 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 526 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 527 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 528 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 529 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 530 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 531 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 532 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 533 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/probiotic10/high/denovo155_s20.cif b/soup/probiotic10/high/denovo155_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..df3f033d8eb6485a1c6ca3a7bb2355090100f076 --- /dev/null +++ b/soup/probiotic10/high/denovo155_s20.cif @@ -0,0 +1,585 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 11 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 12 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 13 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 14 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 15 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 20 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 21 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 22 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 23 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 28 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 29 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 30 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 31 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 32 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 37 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 38 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 39 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 44 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 45 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 46 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 47 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 52 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 57 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 58 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 59 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 64 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 65 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 66 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 71 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 72 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 73 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 74 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 75 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 80 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 81 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 82 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 87 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 88 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 89 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 98 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 99 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 104 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 105 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 106 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 111 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 112 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 113 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 114 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 115 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 120 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 121 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 122 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 123 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 124 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 125 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 126 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 135 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 136 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 137 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 142 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 143 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 148 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 149 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 150 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 155 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 156 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 157 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 162 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 163 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 164 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 165 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 166 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 167 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 168 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 173 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 174 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 175 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 176 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 177 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 178 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 179 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 184 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 185 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 186 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 187 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 188 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 197 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 198 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 199 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 200 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 201 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 202 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 203 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 204 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 205 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 206 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 207 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 208 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 209 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 210 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 211 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 212 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 213 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 214 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 223 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 224 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 225 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 230 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 231 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 232 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 233 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 238 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 239 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 240 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 245 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 246 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 247 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 252 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 261 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 262 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 263 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 264 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 265 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 266 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 267 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 272 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 273 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 274 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 275 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 276 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 281 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 282 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 283 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 284 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 285 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 290 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 291 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 292 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 297 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 298 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 299 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 304 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 309 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 310 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 311 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 316 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 317 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 318 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 323 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 324 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 325 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 330 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 331 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 332 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 333 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 334 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 335 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 336 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 337 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 338 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 339 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 340 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 341 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 342 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 347 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 348 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 349 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 350 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 351 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 352 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 353 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 354 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 355 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 360 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 361 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 362 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 363 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 364 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 365 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 366 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 367 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 368 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 373 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 374 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 375 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 380 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 381 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 382 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 387 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 392 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 393 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 394 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 399 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 400 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 401 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 402 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 403 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 404 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 405 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 406 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 407 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 408 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 409 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 410 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 415 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 416 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 417 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 418 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 419 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 420 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 421 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 422 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 423 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 424 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 425 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 426 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 427 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 428 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 429 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 430 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 431 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 432 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 433 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 434 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 435 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 436 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 437 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 438 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 439 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 440 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 441 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 442 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 447 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 448 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 449 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 454 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 455 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 456 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 457 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 458 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 463 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 464 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 465 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 470 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 471 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 472 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 473 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 474 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 475 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 476 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 477 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 478 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 479 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 480 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 481 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 482 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 483 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 484 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 485 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 486 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 487 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 488 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 489 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 490 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 491 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 492 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 493 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 494 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 495 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 496 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 501 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 502 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 503 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 504 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 505 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 506 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 507 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 508 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 509 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 510 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 511 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 512 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 513 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 514 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 515 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 516 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 517 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 518 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 519 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 520 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 525 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 526 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 527 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 528 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 533 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 534 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 535 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 536 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 537 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 538 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 539 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 540 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 545 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 550 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 551 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 552 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 553 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 554 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 555 O O 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0000000000000000000000000000000000000000..56f55687765c88a125cd861d6653384cc4886d4f --- /dev/null +++ b/soup/probiotic10/high/posttrain_soup.yaml @@ -0,0 +1,109 @@ +env: + env_abs_window: true + env_dT_clamp: 20.0 + env_dph_clamp: 2.0 + env_offset_clamp: true + env_offset_dim: 2 + env_ph_max: 10.0 + env_ph_min: 2.0 + env_temp_max: 330.0 + env_temp_min: 260.0 + episode_max_steps: 20 + force_clamp: 0.5 + force_dim: 16 + ionic_default: 0.0 + metric_dim: 5 + mutation_every: 20 + ph_max: 14.0 + ph_min: 0.0 + ph_rebuild_threshold: 0.05 + pressure: 1.0 + relax_iters: 50 + reward_ref: 100000 + strict_incomplete: true + temp_max: 400.0 + temp_min: 150.0 + tolerance: 2.0 + u_window: 10 +es: + conservation_external: '' + conservation_mask: false + conservation_threshold: 0.8 + crossover_rate: 0.5 + elites: 4 + fitness_survive_steps: 20 + freeze_backbone: true + generations: 50 + head_b_noise: 0.05 + head_c_noise: 0.05 + mutation_rate: 0.1 + n_mutations_per_candidate: + - 1 + - 3 + mutation_alphabet: GAVDESPTRK + population: 8 + q_gate: 0.5 +post: + anchor_ph: 7.0 + anchor_temp: 298.0 + ckpt_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain + ckpt_every: 10 + conf_batch: 16 + conf_lr: 0.0001 + conf_train_interval: 10 + env_delta_T: 5.0 + env_delta_ph: 5 + finetune_batch_size: 16 + finetune_epochs: 1 + finetune_lr: 0.0001 + finetune_out: checkpoints/pretrain/finetuned.weights.h5 + log_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/high/runs/posttrain + log_every: 10 + max_episodes: 40 + max_seq_len: 150 + min_seq_len: 70 + no_survivor_abort: 15 + escape_step_threshold: 5 + escape_after: 3 + recovery_episodes: 4 + recovery_delta_ph: 1.0 + recovery_delta_T: 5.0 + nan_watchdog: true + path_a_threads: 2 + phase_map_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/high/phase_maps + phase_map_interval: 0 + phase_map_ph_range: + - 2.0 + - 11.0 + - 1.0 + phase_map_temp_range: + - 250.0 + - 350.0 + - 10.0 + pretrain_ckpt: 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+3,3249.7,0.9966614720789482,160,20,0,0,nan,1843.59716796875,-84.80172729492188,-0.19645684957504272 +4,3548.8,0.996041092207059,180,20,1,0,nan,1990.825439453125,-89.88667297363281,-0.2440490871667862 +5,3803.9,0.9951024952758278,220,20,1,0,nan,1544.072509765625,-107.69500732421875,-0.3228415250778198 +6,4178.9,0.9941562966191059,260,20,1,0,nan,1420.835205078125,-115.4432601928711,-0.39853447675704956 +7,4434.6,0.9932066020711235,300,20,1,0,nan,994.4024658203125,-123.950439453125,-0.46305572986602783 +8,4531.1,0.9922549758760891,340,20,0,0,nan,905.8316650390625,-121.28016662597656,-0.5334841012954712 +9,4889.9,0.991304235617326,380,20,0,0,nan,363.2227783203125,-125.5028305053711,-0.6118089556694031 +10,5096.1,0.9903546258378338,420,20,0,0,nan,1431.486083984375,-122.38217163085938,-0.6634818315505981 +11,5273.1,0.989409383958032,460,20,0,0,nan,371.9886474609375,-122.1319351196289,-0.7357916831970215 +12,5710.7,0.9887806675595913,480,20,1,0,nan,283.78045654296875,-126.04238891601562,-0.7863960862159729 +13,6072.2,0.9878398075289602,520,20,1,0,nan,507.7269287109375,-124.5799789428711,-0.8476952314376831 +14,6166.8,0.9869029512360126,560,20,0,0,nan,639.6612548828125,-127.73490905761719,-0.9305760860443115 +0,1938.8,0.9993997781946155,40,20,1,3,nan,1408.515625,-25.25554084777832,-0.01133650541305542 +1,2201.0,0.998797664166797,60,20,0,0,nan,1154.220458984375,-39.00762176513672,-0.03817247599363327 +2,2296.5,0.9981917904073623,80,20,0,0,nan,1058.911376953125,-51.483943939208984,-0.07206427305936813 diff --git a/soup/probiotic10/high/runs/posttrain/pathb_candidates.csv b/soup/probiotic10/high/runs/posttrain/pathb_candidates.csv new file mode 100644 index 0000000000000000000000000000000000000000..9b2ff5835345b1847a0f8f91255e606905b83a92 --- /dev/null +++ b/soup/probiotic10/high/runs/posttrain/pathb_candidates.csv @@ -0,0 +1,10 @@ +ep,tag,mutations,mut_seq,strategy,fitness,q,survived,ph,temp +0,soup_denovo133_s20,49:R>G;50:S>T;51:S>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,12.579,0.629,1,7.492,321.428 +1,soup_denovo133_s20,33:P>T;34:D>T;45:D>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,13.575,0.679,1,8.943,317.156 +3,soup_denovo133_s20,63:G>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,12.489,0.624,1,9.411,330.0 +7,soup_denovo133_s20,10:A>T,SVDPSAKDVTPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,12.308,0.615,1,5.323,329.115 +7,soup_denovo133_s20,44:S>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTTTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,12.579,0.629,1,5.323,329.115 +0,soup_denovo135_s20,74:G>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVTAKGATP,aggressive,13.937,0.697,1,8.097,270.321 +0,soup_denovo155_s20,80:T>D,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTAATGPD,conservative,13.032,0.652,1,6.778,268.171 +0,soup_denovo155_s20,43:T>D;60:P>E,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPADPPAAVKGSPVTAPGVAEPRVVKVERRDPKDTAATGPT,aggressive,13.394,0.67,1,6.778,268.171 +0,soup_denovo155_s20,74:T>E,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDEAATGPT,conservative,13.394,0.67,1,6.778,268.171 diff --git a/soup/probiotic10/high/runs/posttrain/pathb_candidates_failures.csv b/soup/probiotic10/high/runs/posttrain/pathb_candidates_failures.csv new file mode 100644 index 0000000000000000000000000000000000000000..88245f591e2ca76d9f3b30802653208ede0bba65 --- /dev/null +++ b/soup/probiotic10/high/runs/posttrain/pathb_candidates_failures.csv @@ -0,0 +1,70 @@ +ep,tag,mutations,mut_seq,strategy,reason +0,soup_denovo107_s20,47:A>G;48:R>G,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVGGTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.022e8)" +0,soup_denovo107_s20,46:V>G,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPGARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.075e8)" +0,soup_denovo107_s20,1:R>G;2:K>E,GESGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=241K, U=1.072e8)" +0,soup_denovo107_s20,7:V>G;49:T>G,RKSGDRGEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARGPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=214K, U=1.285e8)" +0,soup_denovo107_s20,50:P>K;51:R>K;52:D>K,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTKKKPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=199K, U=1.100e8)" +0,soup_denovo107_s20,5:D>A,RKSGARVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=196K, U=1.045e8)" +0,soup_denovo107_s20,48:R>G,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVAGTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=195K, U=1.077e8)" +0,soup_denovo107_s20,5:D>A;48:R>A,RKSGARVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVAATPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=193K, U=1.183e8)" +11,soup_denovo107_s20,1:R>K,KKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=223K, U=1.035e8)" +11,soup_denovo107_s20,7:V>G;8:E>G;49:T>G,RKSGDRGGPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARGPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=230K, U=1.115e8)" +11,soup_denovo107_s20,50:P>G,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTGRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=189K, U=1.062e8)" +0,soup_denovo133_s20,50:S>V;65:E>V,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARVSPAAEGEVPDAGGDVVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=266K, U=1.137e8)" +0,soup_denovo133_s20,58:V>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGETPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=254K, U=1.038e8)" +0,soup_denovo133_s20,57:E>T;58:V>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGTTPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=222K, U=1.031e8)" +0,soup_denovo133_s20,60:D>A;62:G>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGEVPAAAGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=216K, U=1.068e8)" +0,soup_denovo133_s20,11:P>V;12:S>V;13:T>V,SVDPSAKDVAVVVDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=247K, U=1.021e8)" +1,soup_denovo133_s20,44:S>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTTDKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=239K, U=1.276e8)" +1,soup_denovo133_s20,51:T>V;65:E>V,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGAGTVPAAEGEVPDAGGDVVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=223K, U=1.032e8)" +1,soup_denovo133_s20,58:V>A;59:P>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGAGTTPAAEGEATDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=245K, U=1.108e8)" +1,soup_denovo133_s20,32:D>T;33:P>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKTTDGGEPGEAGTSDKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 273/400 (T=298K, U=1.033e8)" +1,soup_denovo133_s20,45:D>T;46:K>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSTTGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=216K, U=1.005e8)" +1,soup_denovo133_s20,51:T>E;62:G>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGAGTEPAAEGEVPDAAGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=231K, U=1.010e8)" +2,soup_denovo133_s20,59:P>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVTDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.027e8)" +2,soup_denovo133_s20,65:E>V,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGDVVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=302K, U=1.107e8)" +2,soup_denovo133_s20,44:S>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTTTKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=287K, U=1.176e8)" +2,soup_denovo133_s20,50:T>G;52:P>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGGTAAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.131e8)" +2,soup_denovo133_s20,52:P>T;53:A>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTTTAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.087e8)" +2,soup_denovo133_s20,7:K>T,SVDPSATDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.034e8)" +2,soup_denovo133_s20,52:P>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTTAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.090e8)" +3,soup_denovo133_s20,65:E>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGDTVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.049e8)" +3,soup_denovo133_s20,64:D>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGTEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.035e8)" +4,soup_denovo133_s20,65:E>D,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDDVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=282K, U=1.047e8)" +4,soup_denovo133_s20,53:A>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPTAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.100e8)" +4,soup_denovo133_s20,33:T>A;34:T>A;35:G>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDAATGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=308K, U=1.075e8)" +5,soup_denovo133_s20,59:P>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVADAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=241K, U=1.176e8)" +5,soup_denovo133_s20,50:T>V;51:T>V;65:E>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGVVPAAEGEVPDAGTDTVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=210K, U=1.085e8)" +5,soup_denovo133_s20,34:T>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTAGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=264K, U=1.323e8)" +5,soup_denovo133_s20,32:D>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKTTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=225K, U=1.000e8)" +5,soup_denovo133_s20,62:G>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAATDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=206K, U=1.109e8)" +6,soup_denovo133_s20,51:T>R;63:T>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTRPAAEGEVPDAGADEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=258K, U=1.060e8)" +6,soup_denovo133_s20,37:E>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGTPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=276K, U=1.182e8)" +6,soup_denovo133_s20,60:D>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPAAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=234K, U=1.041e8)" +6,soup_denovo133_s20,62:G>T;64:D>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDATTTEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.090e8)" +7,soup_denovo133_s20,9:V>T,SVDPSAKDTAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=243K, U=1.028e8)" +7,soup_denovo133_s20,64:D>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTTEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=239K, U=1.070e8)" +7,soup_denovo133_s20,9:V>T,SVDPSAKDTAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.216e8)" +7,soup_denovo133_s20,27:K>A;28:K>T;35:G>R,SVDPSAKDVAPSTDGDAGAVDVASPTATGSKDTTRGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.152e8)" +8,soup_denovo133_s20,50:T>A;59:P>T,SVDPSAKDVTPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGATPAAEGEVTDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=246K, U=1.001e8)" +8,soup_denovo133_s20,51:T>P;63:T>P;64:D>R,SVDPSAKDVTPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTPPAAEGEVPDAGPREVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=218K, U=1.012e8)" +0,soup_denovo135_s20,66:K>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVTTTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=194K, U=1.029e8)" +0,soup_denovo135_s20,27:G>T,SVADAAAGASRPPGDTTGGGTPVKPPTAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=173K, U=1.140e8)" +0,soup_denovo135_s20,73:V>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTTGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=189K, U=1.118e8)" +0,soup_denovo135_s20,66:K>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVTTTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=176K, U=1.007e8)" +0,soup_denovo135_s20,26:P>T,SVADAAAGASRPPGDTTGGGTPVKPTGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=195K, U=1.018e8)" +1,soup_denovo135_s20,69:E>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTTSSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=205K, U=1.015e8)" +1,soup_denovo135_s20,66:K>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVTTTESSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=181K, U=1.005e8)" +1,soup_denovo135_s20,65:V>T;66:K>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADTTTTESSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=194K, U=1.085e8)" +1,soup_denovo135_s20,27:G>T,SVADAAAGASRPPGDTTGGGTPVKPPTAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVTAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=209K, U=1.006e8)" +1,soup_denovo135_s20,73:V>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTTTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=251K, U=1.053e8)" +1,soup_denovo135_s20,73:V>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTTTAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=237K, U=1.070e8)" +4,soup_denovo135_s20,69:E>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTTSSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=208K, U=1.212e8)" +6,soup_denovo135_s20,26:P>T;27:G>T,SVADAAAGASRPPGDTTGGGTPVKPTTAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 348/400 (T=260K, U=1.035e8)" +12,soup_denovo135_s20,73:V>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTTTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=192K, U=1.015e8)" +12,soup_denovo135_s20,69:E>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTTSSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=211K, U=1.004e8)" +13,soup_denovo135_s20,69:E>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTTSSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=172K, U=1.004e8)" +0,soup_denovo155_s20,5:P>E;7:A>E,AKDEEDEVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 297/400 (T=267K, U=1.115e8)" +0,soup_denovo155_s20,74:T>K,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDKAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=228K, U=1.012e8)" +0,soup_denovo155_s20,75:A>D,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTDATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=268K, U=1.040e8)" +0,soup_denovo155_s20,75:A>T,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTTATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=200K, U=1.130e8)" diff --git a/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787412177.h17r2n04.1242.0.v2 b/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787412177.h17r2n04.1242.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..42c7c3f5df35cd36f0ffad50b81a5d398559de02 --- /dev/null +++ b/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787412177.h17r2n04.1242.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:033c587784d71899730f00500f76f9f10139a31f43cefb76abb68faf89538b1d +size 9270 diff --git a/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787418059.h17r2n04.15788.0.v2 b/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787418059.h17r2n04.15788.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..f11002cd3e31bb0a4e14e86d64006537c248bb1e --- /dev/null +++ b/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787418059.h17r2n04.15788.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a67c65ee262aa9541f213e0c3f31bc5b92f86a0ce46be8bf2ab7ee51ca110d6a +size 9270 diff --git a/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787428232.h17r2n04.28881.0.v2 b/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787428232.h17r2n04.28881.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..601be156d58508a872f06137a91bb52fa7ebaeab --- /dev/null +++ b/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787428232.h17r2n04.28881.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7daae2edde7a5b50ee91d5ecf5779538da09cc1738f6f2ca399ce8975c483a57 +size 9270 diff --git a/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787434599.h17r2n04.13940.0.v2 b/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787434599.h17r2n04.13940.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..39a6233dc84a7d85728c46219703db28d134f57a --- /dev/null +++ b/soup/probiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787434599.h17r2n04.13940.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be744b109cfb7cb6d1be59c425e1b14f069220cb061a039f71246c6690fda4cc +size 1902 diff --git a/soup/probiotic10/high/runs/posttrain/train.log b/soup/probiotic10/high/runs/posttrain/train.log new file mode 100644 index 0000000000000000000000000000000000000000..034ab68e8a281103253ee4eaf68607f5a0a333b0 --- /dev/null +++ b/soup/probiotic10/high/runs/posttrain/train.log @@ -0,0 +1,307 @@ +[2026-08-22 23:19:44,531] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/high/denovo107_s20.cif +[2026-08-22 23:19:44,546] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: RKSGDRVEPPEPPESARPESGEKRSRVVKE... n_res=80 +[2026-08-22 23:19:44,641] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 23:19:44,641] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 23:22:52,369] [INFO] [train_post.py:841] Quick-check passed: U=-1398103.2 kcal/mol, initiating dual-path exploration +[2026-08-22 23:26:15,308] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.305 +[2026-08-22 23:35:34,711] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 281.8017627000809, 0.0) +[2026-08-22 23:37:00,949] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:37:01,711] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:A>G;48:R>G +[2026-08-22 23:38:44,137] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.022e8) +[2026-08-22 23:38:44,581] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:V>G +[2026-08-22 23:40:50,231] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.075e8) +[2026-08-22 23:40:50,664] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:R>G;2:K>E +[2026-08-22 23:43:20,128] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=241K, U=1.072e8) +[2026-08-22 23:43:20,858] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:V>G;49:T>G +[2026-08-22 23:45:28,757] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=214K, U=1.285e8) +[2026-08-22 23:45:29,326] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:P>K;51:R>K;52:D>K +[2026-08-22 23:47:27,044] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=199K, U=1.100e8) +[2026-08-22 23:47:27,665] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:D>A +[2026-08-22 23:49:20,287] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=196K, U=1.045e8) +[2026-08-22 23:49:20,941] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:R>G +[2026-08-22 23:50:59,406] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=195K, U=1.077e8) +[2026-08-22 23:50:59,408] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['48:R>G'] +[2026-08-22 23:51:00,047] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:D>A;48:R>A +[2026-08-22 23:52:42,286] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=193K, U=1.183e8) +[2026-08-22 23:52:42,286] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['5:D>A'] +[2026-08-22 23:52:42,310] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=RKSGDRVEPPEPPESARPES | 1785s +[2026-08-22 23:52:46,482] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain +[2026-08-23 00:38:30,233] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=440 | wt=RKSGDRVEPPEPPESARPES | 4533s +[2026-08-23 00:38:31,136] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain +[2026-08-23 00:40:03,236] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 265.07342970371246, 0.0) +[2026-08-23 00:41:28,292] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 00:41:28,293] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:V>G;47:A>G;48:R>G +[2026-08-23 00:41:28,293] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:V>G;47:A>G;48:R>G +[2026-08-23 00:41:28,929] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:R>K +[2026-08-23 00:43:55,885] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=223K, U=1.035e8) +[2026-08-23 00:43:56,557] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:V>G;8:E>G;49:T>G +[2026-08-23 00:46:28,559] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=230K, U=1.115e8) +[2026-08-23 00:46:28,559] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['49:T>G', '7:V>G'] +[2026-08-23 00:46:28,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:R>A;2:K>A;5:D>A +[2026-08-23 00:46:28,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:R>G;49:T>G +[2026-08-23 00:46:29,190] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:P>G +[2026-08-23 00:48:22,264] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=189K, U=1.062e8) +[2026-08-23 00:48:22,265] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:D>A +[2026-08-23 00:57:42,312] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain +[2026-08-23 00:58:11,097] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/high/denovo133_s20.cif +[2026-08-23 00:58:11,106] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SVDPSAKDVAPSTDGDAGAVDVASPTKKGS... n_res=80 +[2026-08-23 00:58:11,126] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-23 00:58:11,126] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-23 01:00:55,479] [INFO] [train_post.py:841] Quick-check passed: U=-1229263.0 kcal/mol, initiating dual-path exploration +[2026-08-23 01:03:50,506] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.350 +[2026-08-23 01:11:50,980] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.492013841867447, 321.42842799425125, 0.0) +[2026-08-23 01:13:07,272] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 01:13:07,888] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:S>V;65:E>V +[2026-08-23 01:15:18,566] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=266K, U=1.137e8) +[2026-08-23 01:15:19,284] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:V>T +[2026-08-23 01:17:20,506] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=254K, U=1.038e8) +[2026-08-23 01:17:21,132] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:E>T;58:V>T +[2026-08-23 01:19:10,828] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=222K, U=1.031e8) +[2026-08-23 01:19:10,829] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['58:V>T'] +[2026-08-23 01:19:11,513] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:D>A;62:G>A +[2026-08-23 01:20:53,820] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=216K, U=1.068e8) +[2026-08-23 01:20:54,457] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:P>V;12:S>V;13:T>V +[2026-08-23 01:22:54,335] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=247K, U=1.021e8) +[2026-08-23 01:22:54,337] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:V>T +[2026-08-23 01:22:54,945] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:R>G;50:S>T;51:S>T +[2026-08-23 01:25:10,505] [INFO] [train_post.py:710] Survivor mutant: SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo133_s20_ep000_0_20.npz +[2026-08-23 01:25:11,093] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 01:25:11,113] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVAPSTDGDAGAV... (n_res=80) +[2026-08-23 01:25:11,156] [INFO] [pseudo_labels.py:75] 伪标签回流: 1 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 8 条） +[2026-08-23 01:25:11,160] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=SVDPSAKDVAPSTDGDAGAV | 1452s +[2026-08-23 01:25:12,419] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain +[2026-08-23 01:33:10,327] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.942895591259003, 317.15567511320114, 0.0) +[2026-08-23 01:34:27,961] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 01:34:28,594] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:S>T +[2026-08-23 01:36:27,568] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=239K, U=1.276e8) +[2026-08-23 01:36:28,228] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:T>V;65:E>V +[2026-08-23 01:38:16,858] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=223K, U=1.032e8) +[2026-08-23 01:38:17,478] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:V>A;59:P>T +[2026-08-23 01:40:16,270] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=245K, U=1.108e8) +[2026-08-23 01:40:16,908] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>T;33:P>T +[2026-08-23 01:42:47,961] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 273/400 (T=298K, U=1.033e8) +[2026-08-23 01:42:48,579] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:P>T;34:D>T;45:D>T +[2026-08-23 01:45:04,377] [INFO] [train_post.py:710] Survivor mutant: SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo133_s20_ep001_0_20.npz +[2026-08-23 01:45:05,033] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:D>T;46:K>T +[2026-08-23 01:46:49,819] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=216K, U=1.005e8) +[2026-08-23 01:46:50,496] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:T>E;62:G>A +[2026-08-23 01:48:40,750] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=231K, U=1.010e8) +[2026-08-23 01:48:41,271] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 01:48:41,290] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVAPSTDGDAGAV... (n_res=80) +[2026-08-23 01:48:41,302] [INFO] [pseudo_labels.py:75] 伪标签回流: 2 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 16 条） +[2026-08-23 01:52:42,931] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-23 01:53:59,166] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 01:53:59,812] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:P>T +[2026-08-23 01:55:42,489] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.027e8) +[2026-08-23 01:55:42,490] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['59:P>T'] +[2026-08-23 01:55:42,907] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:E>V +[2026-08-23 01:58:09,382] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=302K, U=1.107e8) +[2026-08-23 01:58:09,383] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['65:E>V'] +[2026-08-23 01:58:10,031] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:S>T +[2026-08-23 02:00:30,458] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=287K, U=1.176e8) +[2026-08-23 02:00:30,459] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['44:S>T'] +[2026-08-23 02:00:31,084] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:T>G;52:P>A +[2026-08-23 02:02:23,968] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.131e8) +[2026-08-23 02:02:24,568] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:P>T;53:A>T +[2026-08-23 02:03:57,328] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.087e8) +[2026-08-23 02:03:57,988] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:K>T +[2026-08-23 02:05:44,944] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.034e8) +[2026-08-23 02:05:45,585] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:P>T +[2026-08-23 02:07:16,875] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.090e8) +[2026-08-23 02:07:16,876] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['52:P>T'] +[2026-08-23 02:12:37,989] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.410897493362427, 330.0, 0.0) +[2026-08-23 02:13:54,298] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 02:13:54,712] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:E>T +[2026-08-23 02:15:55,282] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.049e8) +[2026-08-23 02:15:55,283] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 44:S>T +[2026-08-23 02:15:55,284] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:T>V;65:E>V +[2026-08-23 02:15:55,702] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:D>T +[2026-08-23 02:17:54,096] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.035e8) +[2026-08-23 02:17:54,710] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:G>T +[2026-08-23 02:20:12,329] [INFO] [train_post.py:710] Survivor mutant: SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo133_s20_ep003_0_20.npz +[2026-08-23 02:20:12,329] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 44:S>T +[2026-08-23 02:20:12,697] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 02:20:12,717] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVAPSTDGDAGAV... (n_res=80) +[2026-08-23 02:20:12,737] [INFO] [pseudo_labels.py:75] 伪标签回流: 3 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 24 条） +[2026-08-23 02:24:21,546] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-23 02:25:47,833] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 02:25:48,450] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:E>D +[2026-08-23 02:28:09,929] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=282K, U=1.047e8) +[2026-08-23 02:28:10,567] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:A>T +[2026-08-23 02:29:55,011] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.100e8) +[2026-08-23 02:29:55,012] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['53:A>T'] +[2026-08-23 02:29:55,013] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:P>T +[2026-08-23 02:29:55,013] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 50:T>V;51:T>V;65:E>V +[2026-08-23 02:29:55,685] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:T>A;34:T>A;35:G>T +[2026-08-23 02:32:47,089] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=308K, U=1.075e8) +[2026-08-23 02:38:21,857] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 312.6001286506653, 0.0) +[2026-08-23 02:39:41,347] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 02:39:41,992] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:P>A +[2026-08-23 02:41:41,398] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=241K, U=1.176e8) +[2026-08-23 02:41:41,968] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:T>V;51:T>V;65:E>T +[2026-08-23 02:43:23,791] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=210K, U=1.085e8) +[2026-08-23 02:43:24,206] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:T>A +[2026-08-23 02:45:47,720] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=264K, U=1.323e8) +[2026-08-23 02:45:48,356] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>T +[2026-08-23 02:47:38,305] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=225K, U=1.000e8) +[2026-08-23 02:47:38,936] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>A +[2026-08-23 02:49:15,939] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=206K, U=1.109e8) +[2026-08-23 02:52:02,117] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 320.62855768203735, 0.0) +[2026-08-23 02:53:22,116] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 02:53:22,768] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:T>R;63:T>A +[2026-08-23 02:55:34,416] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=258K, U=1.060e8) +[2026-08-23 02:55:35,038] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:E>T +[2026-08-23 02:57:54,304] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=276K, U=1.182e8) +[2026-08-23 02:57:54,915] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:D>A +[2026-08-23 02:59:50,590] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=234K, U=1.041e8) +[2026-08-23 02:59:50,591] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:P>T;58:V>A +[2026-08-23 02:59:51,184] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>T;64:D>T +[2026-08-23 03:01:45,332] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.090e8) +[2026-08-23 03:01:45,333] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['64:D>T'] +[2026-08-23 03:03:08,115] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.322600722312927, 329.11491310596466, 0.0) +[2026-08-23 03:04:25,853] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 03:04:26,520] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:V>T +[2026-08-23 03:06:27,974] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=243K, U=1.028e8) +[2026-08-23 03:06:28,639] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:D>T +[2026-08-23 03:08:27,711] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=239K, U=1.070e8) +[2026-08-23 03:08:28,381] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:V>T +[2026-08-23 03:10:23,792] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.216e8) +[2026-08-23 03:10:23,792] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['9:V>T'] +[2026-08-23 03:10:24,417] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:K>A;28:K>T;35:G>R +[2026-08-23 03:12:23,436] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.152e8) +[2026-08-23 03:12:24,078] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:A>T +[2026-08-23 03:14:42,802] [INFO] [train_post.py:710] Survivor mutant: SVDPSAKDVTPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_0_20.npz +[2026-08-23 03:14:43,412] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:S>T +[2026-08-23 03:17:10,934] [INFO] [train_post.py:710] Survivor mutant: SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTTTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_1_20.npz +[2026-08-23 03:17:11,515] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 03:17:11,539] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVTPSTDGDAGAV... (n_res=80) +[2026-08-23 03:17:11,551] [INFO] [pseudo_labels.py:75] 伪标签回流: 5 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 40 条） +[2026-08-23 03:25:28,239] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.658178925514221, 297.7798888683319, 0.0) +[2026-08-23 03:26:48,957] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 03:26:48,958] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:V>T;44:S>T +[2026-08-23 03:26:48,958] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:V>T;32:D>T +[2026-08-23 03:26:49,378] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:T>A;59:P>T +[2026-08-23 03:29:04,294] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=246K, U=1.001e8) +[2026-08-23 03:29:04,296] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:V>T +[2026-08-23 03:29:04,979] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:T>P;63:T>P;64:D>R +[2026-08-23 03:30:59,370] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=218K, U=1.012e8) +[2026-08-23 03:30:59,372] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:V>T +[2026-08-23 03:36:31,949] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2232 +[2026-08-23 03:36:31,950] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=380 | wt=SVDPSAKDVTPSTDGDAGAV | 9332s +[2026-08-23 03:36:32,903] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain +[2026-08-23 03:46:48,414] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain +[2026-08-23 03:47:23,312] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/high/denovo135_s20.cif +[2026-08-23 03:47:23,321] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SVADAAAGASRPPGDTTGGGTPVKPPGAPE... n_res=80 +[2026-08-23 03:47:23,336] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-23 03:47:23,336] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-23 03:50:27,276] [INFO] [train_post.py:841] Quick-check passed: U=-1302247.6 kcal/mol, initiating dual-path exploration +[2026-08-23 03:53:34,954] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.328 +[2026-08-23 04:02:20,235] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.09663724899292, 270.3208629488945, 0.0) +[2026-08-23 04:03:43,188] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:03:43,822] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>T +[2026-08-23 04:06:15,540] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVTAKGATP (steps=20, Q=0.70, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo135_s20_ep000_0_20.npz +[2026-08-23 04:06:16,201] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:K>T +[2026-08-23 04:08:42,158] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=194K, U=1.029e8) +[2026-08-23 04:08:42,778] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:G>T +[2026-08-23 04:10:18,031] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=173K, U=1.140e8) +[2026-08-23 04:10:18,439] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:V>T +[2026-08-23 04:12:13,067] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=189K, U=1.118e8) +[2026-08-23 04:12:13,622] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:K>T +[2026-08-23 04:13:54,689] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=176K, U=1.007e8) +[2026-08-23 04:13:54,690] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['66:K>T'] +[2026-08-23 04:13:55,299] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:P>T +[2026-08-23 04:15:51,009] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=195K, U=1.018e8) +[2026-08-23 04:15:51,603] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 04:15:51,627] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVADAAAGASRPPGDTTGGG... (n_res=80) +[2026-08-23 04:15:51,650] [INFO] [pseudo_labels.py:75] 伪标签回流: 6 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 48 条） +[2026-08-23 04:15:51,655] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=SVADAAAGASRPPGDTTGGG | 1519s +[2026-08-23 04:15:53,180] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain +[2026-08-23 04:24:24,999] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.536705166101456, 289.2440672516823, 0.0) +[2026-08-23 04:25:53,055] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:25:53,751] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>T +[2026-08-23 04:27:46,678] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=205K, U=1.015e8) +[2026-08-23 04:27:47,332] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:K>T +[2026-08-23 04:29:42,647] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=181K, U=1.005e8) +[2026-08-23 04:29:43,060] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:V>T;66:K>T +[2026-08-23 04:31:52,084] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=194K, U=1.085e8) +[2026-08-23 04:31:52,085] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['66:K>T'] +[2026-08-23 04:31:52,498] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:G>T +[2026-08-23 04:33:50,273] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=209K, U=1.006e8) +[2026-08-23 04:33:50,898] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:V>T +[2026-08-23 04:36:33,840] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=251K, U=1.053e8) +[2026-08-23 04:36:34,416] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:V>T +[2026-08-23 04:38:57,625] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=237K, U=1.070e8) +[2026-08-23 04:38:57,626] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['73:V>T'] +[2026-08-23 04:46:11,563] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 292.10997077822685, 0.0) +[2026-08-23 04:47:34,503] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:47:34,504] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[2026-08-23 04:47:34,937] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>T +[2026-08-23 04:49:41,570] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=208K, U=1.212e8) +[2026-08-23 04:49:41,570] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['69:E>T'] +[2026-08-23 04:49:41,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T +[2026-08-23 04:49:41,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T +[2026-08-23 04:49:41,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[2026-08-23 04:49:41,572] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[2026-08-23 04:52:34,582] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-23 04:53:56,705] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:53:56,706] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T +[2026-08-23 04:53:56,706] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T +[2026-08-23 04:53:56,706] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[2026-08-23 04:55:30,221] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-23 04:56:58,845] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:56:58,845] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[2026-08-23 04:56:58,846] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[2026-08-23 04:56:59,464] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:P>T;27:G>T +[2026-08-23 05:00:11,725] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 348/400 (T=260K, U=1.035e8) +[2026-08-23 05:00:11,726] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['27:G>T'] +[2026-08-23 05:00:11,727] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[2026-08-23 05:03:05,024] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 260.0, 0.0) +[2026-08-23 05:04:27,396] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:15:28,856] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=420 | wt=SVADAAAGASRPPGDTTGGG | 5096s +[2026-08-23 05:15:29,652] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain +[2026-08-23 05:19:55,282] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 315.8130227327347, 0.0) +[2026-08-23 05:21:20,183] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:21:20,184] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[2026-08-23 05:21:20,821] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:V>T +[2026-08-23 05:23:29,643] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=192K, U=1.015e8) +[2026-08-23 05:23:29,644] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['73:V>T'] +[2026-08-23 05:23:30,302] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>T +[2026-08-23 05:25:43,421] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=211K, U=1.004e8) +[2026-08-23 05:28:44,107] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 260.0, 0.0) +[2026-08-23 05:30:06,874] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:30:06,874] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[2026-08-23 05:30:07,483] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>T +[2026-08-23 05:31:44,964] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=172K, U=1.004e8) +[2026-08-23 05:31:44,965] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['69:E>T'] +[2026-08-23 05:31:44,966] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>T +[2026-08-23 05:31:44,966] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>T +[2026-08-23 05:33:20,411] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain +[2026-08-23 05:33:32,566] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/high/denovo155_s20.cif +[2026-08-23 05:33:32,576] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: AKDEPDAVVETPGSPERGPSTVRTGKGRRG... n_res=80 +[2026-08-23 05:33:32,592] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-23 05:33:32,592] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-23 05:36:34,088] [INFO] [train_post.py:841] Quick-check passed: U=-1341462.3 kcal/mol, initiating dual-path exploration +[2026-08-23 05:39:53,360] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.304 +[2026-08-23 05:48:48,646] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.77806855738163, 268.17135190963745, 0.0) +[2026-08-23 05:50:17,493] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:50:18,146] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:P>E;7:A>E +[2026-08-23 05:53:13,261] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 297/400 (T=267K, U=1.115e8) +[2026-08-23 05:53:13,873] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:T>K +[2026-08-23 05:55:39,786] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=228K, U=1.012e8) +[2026-08-23 05:55:40,387] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:T>D +[2026-08-23 05:58:07,208] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTAATGPD (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_0_20.npz +[2026-08-23 05:58:07,783] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:A>D +[2026-08-23 06:01:22,858] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=268K, U=1.040e8) +[2026-08-23 06:01:23,530] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:A>T +[2026-08-23 06:03:28,737] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=200K, U=1.130e8) +[2026-08-23 06:03:29,386] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:T>D;60:P>E +[2026-08-23 06:05:59,665] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPADPPAAVKGSPVTAPGVAEPRVVKVERRDPKDTAATGPT (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_1_20.npz +[2026-08-23 06:06:00,083] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:T>E +[2026-08-23 06:08:57,691] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDEAATGPT (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_2_20.npz +[2026-08-23 06:08:58,234] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 06:08:58,259] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDAVVETPGSPERGPS... (n_res=80) +[2026-08-23 06:08:58,284] [INFO] [pseudo_labels.py:75] 伪标签回流: 9 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 72 条） +[2026-08-23 06:08:58,288] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=AKDEPDAVVETPGSPERGPS | 1939s +[2026-08-23 06:08:59,318] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain +[2026-08-23 06:13:20,522] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping +[2026-08-23 06:14:55,977] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping diff --git a/soup/probiotic10/low/checkpoints/posttrain/model_ep0000.weights.h5 b/soup/probiotic10/low/checkpoints/posttrain/model_ep0000.weights.h5 new file mode 100644 index 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+version https://git-lfs.github.com/spec/v1 +oid sha256:785276a76ff575decde21d2099b0b42cb7ad29da5030a81c496adaf6acc26692 +size 1719784 diff --git a/soup/probiotic10/low/checkpoints/posttrain/sac_ep0014_log_alpha.npy b/soup/probiotic10/low/checkpoints/posttrain/sac_ep0014_log_alpha.npy new file mode 100644 index 0000000000000000000000000000000000000000..8484c5d98faa7436030c04a27d0c624c6868ad5f --- /dev/null +++ b/soup/probiotic10/low/checkpoints/posttrain/sac_ep0014_log_alpha.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8512f26b8e8e09327ee91251ad9ca7ebd2ef41dabff2ebba75407f9a4fd15cd2 +size 132 diff --git a/soup/probiotic10/low/denovo102_s20.cif b/soup/probiotic10/low/denovo102_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b3d573a0d10080f901c56f7ae7769345714fad28 --- /dev/null +++ b/soup/probiotic10/low/denovo102_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 18 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 19 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 20 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 21 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 22 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 27 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 28 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 29 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 34 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 35 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 36 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 37 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 38 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 39 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 40 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 45 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 46 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 47 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 52 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 53 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 54 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 59 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 60 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 61 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 62 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 63 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 68 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 69 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 70 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 71 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 72 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 81 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 82 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 83 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 84 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 85 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 90 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 91 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 96 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 97 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 98 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 99 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 100 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 105 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 106 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 107 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 108 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 109 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 110 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 111 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 116 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 117 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 118 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 123 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 124 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 125 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 130 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 131 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 132 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 133 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 134 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 139 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 140 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 141 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 142 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 143 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 144 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 145 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 146 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 147 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 152 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 153 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 154 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 159 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 160 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 161 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 166 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 167 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 168 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 177 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 178 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 179 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 180 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 181 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 182 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 183 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 184 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 189 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 194 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 195 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 196 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 197 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 198 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 203 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 204 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 205 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 210 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 211 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 212 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 213 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 214 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 219 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 220 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 221 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 226 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 227 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 228 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 233 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 234 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 235 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 240 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 241 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 242 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 243 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 244 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 245 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 246 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 247 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 248 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 249 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 250 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 251 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 252 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 253 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 254 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 255 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 260 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 261 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 262 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 263 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 264 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 269 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 274 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 275 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 276 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 277 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 278 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 279 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 280 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 285 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 286 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 287 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 292 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 293 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 294 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 295 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 296 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 297 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 298 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 303 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 304 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 305 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 306 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 307 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 308 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 309 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 314 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 315 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 316 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 317 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 318 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 319 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 320 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 321 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 322 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 323 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 324 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 325 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 326 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 327 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 328 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 329 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 330 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 331 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 332 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 333 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 334 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 335 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 336 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 337 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 338 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 339 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 340 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 341 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 342 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 343 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 344 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 345 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 346 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 347 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 348 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 349 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 350 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 351 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 352 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 353 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 354 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 355 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 360 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 361 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 362 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 375 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 376 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 377 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 378 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 379 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 380 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 381 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 386 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 387 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 388 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 389 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 390 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 391 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 392 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 393 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 394 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 395 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 400 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 401 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 402 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 403 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 404 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 405 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 406 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 411 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 412 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 413 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 414 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 415 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 416 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 417 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 418 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 419 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 420 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 421 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 422 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 427 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 428 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 429 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 430 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 431 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 432 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 433 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 434 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 435 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 436 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 437 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 438 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 439 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 440 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 441 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 442 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 443 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 444 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 445 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 450 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 451 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 452 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 453 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 454 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 459 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 460 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 461 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 466 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 467 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 468 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 473 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 474 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 475 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 476 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 477 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 478 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 479 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 480 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 481 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 482 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 483 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 484 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 485 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 486 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 487 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 488 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 489 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 494 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 495 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 496 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 497 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 498 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 499 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 500 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 501 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 502 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 515 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 516 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 517 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 518 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 519 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 524 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 525 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 526 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 527 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 528 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 533 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 534 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 535 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 536 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 537 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 538 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 539 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 540 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 541 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 542 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 543 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 548 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 549 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 550 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 551 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 552 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 553 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 554 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 555 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 556 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 557 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 558 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 559 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 564 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 565 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 566 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 567 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 568 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 569 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 570 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 575 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 576 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 577 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 581 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 582 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 583 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 584 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 585 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/probiotic10/low/denovo130_s20.cif b/soup/probiotic10/low/denovo130_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..9c968b13215bcf072def2d9b361dbf18bfdde8b0 --- /dev/null +++ b/soup/probiotic10/low/denovo130_s20.cif @@ -0,0 +1,592 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 23 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 24 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 25 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 26 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 27 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 28 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 29 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 34 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 35 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 36 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 41 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 42 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 43 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 48 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 49 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 50 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 55 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 56 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 73 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 74 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 75 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 80 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 81 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 82 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 87 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 88 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 89 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 94 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 95 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 100 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 101 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 102 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 107 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 108 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 109 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 110 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 111 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 112 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 113 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 118 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 119 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 120 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 121 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 122 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 127 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 128 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 129 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 130 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 131 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 132 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 133 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 134 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 135 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 136 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 137 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 138 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 139 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 140 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 141 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 142 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 143 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 144 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 145 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 146 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 147 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 148 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 149 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 150 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 151 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 152 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 153 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 154 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 155 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 156 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 157 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 158 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 159 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 160 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 161 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 162 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 163 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 164 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 165 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 166 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 167 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 168 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 169 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 170 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 171 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 172 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 173 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 174 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 175 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 176 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 177 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 178 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 179 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 184 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 185 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 186 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 187 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 188 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 189 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 190 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 191 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 192 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 193 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 194 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 195 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 196 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 197 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 198 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 199 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 200 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 201 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 202 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 203 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 204 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 205 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 206 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 207 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 208 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 209 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 210 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 211 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 212 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 213 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 214 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 215 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 216 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 217 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 218 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 219 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 220 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 221 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 222 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 223 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 224 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 225 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 226 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 227 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 228 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 229 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 230 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 231 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 232 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 233 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 234 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 235 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 236 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 237 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 238 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 239 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 240 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 241 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 242 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 243 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 244 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 245 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 246 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 247 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 248 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 249 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 250 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 251 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 252 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 253 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 254 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 255 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 256 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 257 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 258 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 259 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 260 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 261 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 262 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 263 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 264 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 265 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 266 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 267 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 268 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 269 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 270 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 271 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 272 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 273 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 274 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 275 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 276 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 277 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 278 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 279 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 280 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 281 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 282 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 283 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 284 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 285 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 286 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 287 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 288 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 289 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 290 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 291 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 292 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 293 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 294 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 295 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 296 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 297 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 298 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 299 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 300 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 301 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 302 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 303 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 304 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 305 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 306 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 307 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 308 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 309 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 310 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 311 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 312 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 313 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 314 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 315 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 316 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 317 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 318 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 319 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 320 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 321 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 322 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 323 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 324 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 325 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 326 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 327 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 328 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 329 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 330 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 331 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 332 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 333 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 334 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 335 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 336 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 337 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 338 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 339 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 340 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 341 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 342 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 343 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 344 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 345 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 346 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 347 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 348 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 349 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 350 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 351 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 352 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 353 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 354 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 355 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 356 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 357 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 358 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 359 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 360 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 361 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 362 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 363 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 364 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 365 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 366 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 367 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 368 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 369 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 370 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 371 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 372 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 373 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 378 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 379 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 380 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 385 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 386 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 387 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 392 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 393 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 394 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 399 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 400 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 401 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 402 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 403 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 404 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 405 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 406 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 407 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 408 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 409 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 410 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 411 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 412 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 417 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 418 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 419 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 420 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 421 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 422 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 423 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 424 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 425 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 426 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 427 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 428 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 429 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 430 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 431 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 432 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 433 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 434 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 435 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 436 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 437 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 438 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 439 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 440 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 441 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 442 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 443 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 444 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 445 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 446 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 451 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 452 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 457 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 458 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 459 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 464 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 465 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 466 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 467 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 468 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 469 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 470 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 471 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 472 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 473 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 474 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 475 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 476 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 477 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 478 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 479 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 480 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 481 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 482 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 483 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 484 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 485 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 486 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 487 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 488 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 489 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 490 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 491 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 492 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 493 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 494 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 495 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 496 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 497 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 498 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 499 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 500 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 501 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 502 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 503 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 504 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 509 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 510 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 511 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 516 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 517 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 518 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 519 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 524 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 525 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 526 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 527 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 528 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 533 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 534 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 535 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 536 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 537 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 538 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 539 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 540 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 541 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 542 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 543 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 544 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 545 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 550 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 551 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 552 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 553 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 554 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 555 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 556 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 557 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 558 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 559 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 560 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 561 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 562 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 567 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 568 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 569 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 570 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 575 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 576 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/probiotic10/low/denovo174_s20.cif b/soup/probiotic10/low/denovo174_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..dee8837e8bf85e323af8cb69cdbd5cf223ca1dac --- /dev/null +++ b/soup/probiotic10/low/denovo174_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 10 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 15 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 16 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 17 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 18 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 19 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 20 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 21 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 22 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 23 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 24 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 25 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 30 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 31 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 32 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 33 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 34 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 39 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 40 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 41 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 42 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 51 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 56 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 57 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 58 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 59 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 60 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 61 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 62 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 63 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 64 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 65 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 66 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 67 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 68 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 69 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 70 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 71 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 72 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 73 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 74 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 75 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 76 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 77 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 78 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 79 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 80 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 81 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 82 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 83 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 84 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 85 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 86 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 87 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 88 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 89 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 90 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 91 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 92 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 93 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 98 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 99 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 100 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 101 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 102 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 107 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 108 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 109 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 110 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 111 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 112 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 113 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 114 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 119 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 120 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 121 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 122 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 123 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 124 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 125 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 130 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 131 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 132 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 133 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 134 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 135 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 136 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 137 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 138 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 139 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 144 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 145 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 146 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 151 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 156 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 157 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 158 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 159 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 160 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 165 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 166 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 167 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 172 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 173 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 174 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 179 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 180 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 181 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 186 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 187 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 188 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 189 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 190 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 191 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 192 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 193 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 194 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 195 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 200 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 205 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 206 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 207 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 212 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 213 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 214 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 215 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 216 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 217 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 218 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 223 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 224 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 225 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 226 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 227 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 228 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 229 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 230 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 231 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 232 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 233 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 234 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 235 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 236 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 237 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 238 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 239 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 240 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 241 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 242 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 243 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 244 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 245 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 246 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 247 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 248 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 249 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 250 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 251 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 252 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 253 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 258 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 259 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 260 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 261 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 262 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 263 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 264 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 269 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 270 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 275 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 276 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 277 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 282 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 283 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 284 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 285 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 290 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 291 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 292 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 297 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 302 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 303 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 304 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 309 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 310 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 311 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 312 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 317 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 318 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 319 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 320 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 325 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 326 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 327 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 328 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 329 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 330 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 331 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 332 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 333 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 334 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 335 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 336 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 337 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 338 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 343 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 344 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 345 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 350 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 351 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 352 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 353 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 354 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 355 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 356 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 357 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 358 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 359 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 364 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 365 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 370 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 371 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 372 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 373 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 374 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 379 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 384 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 385 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 386 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 387 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 388 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 389 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 390 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 395 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 396 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 397 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 398 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 399 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 404 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 405 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 406 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 411 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 412 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 417 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 422 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 423 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 424 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 425 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 426 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 427 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 428 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 429 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 430 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 431 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 432 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 433 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 434 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 435 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 436 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 437 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 438 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 439 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 440 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 441 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 442 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 443 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 444 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 445 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 446 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 451 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 452 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 453 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 454 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 455 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 456 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 457 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 458 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 459 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 460 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 461 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 462 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 463 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 464 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 465 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 466 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 467 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 468 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 473 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 474 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 475 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 476 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 477 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 478 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 479 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 480 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 481 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 482 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 483 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 484 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 485 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 486 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 487 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 488 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 489 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 490 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 491 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 492 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 493 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 494 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 495 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 496 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 497 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 498 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 499 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 500 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 501 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 502 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 503 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 504 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 505 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 506 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 507 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 508 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 509 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 510 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 511 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 516 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 517 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 518 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 519 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 520 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 521 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 522 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 527 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 528 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 529 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 530 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 531 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 536 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 537 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 538 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 539 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 540 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 541 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 542 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 547 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 548 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 549 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 550 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 551 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 552 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 553 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 554 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 555 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 556 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 557 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 558 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 559 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 564 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 565 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 566 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 575 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 576 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 577 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 578 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 579 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 580 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 581 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 582 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 583 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 584 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 585 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/probiotic10/low/denovo20_s20.cif b/soup/probiotic10/low/denovo20_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8bacedb5ad3ae1839044c52e64d9f332d430365a --- /dev/null +++ b/soup/probiotic10/low/denovo20_s20.cif @@ -0,0 +1,574 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 10 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 11 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 12 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 13 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 40 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 41 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 42 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 47 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 48 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 49 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 50 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 55 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 56 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 61 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 62 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 63 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 64 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 65 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 70 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 71 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 72 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 73 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 74 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 75 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 76 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 81 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 82 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 83 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 84 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 85 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 90 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 91 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 100 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 105 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 106 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 107 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 112 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 113 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 114 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 115 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 116 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 117 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 118 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 119 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 120 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 121 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 122 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 123 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 124 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 125 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 126 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 127 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 128 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 133 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 138 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 139 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 140 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 141 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 142 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 143 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 144 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 145 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 146 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 147 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 148 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 149 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 150 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 155 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 156 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 157 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 162 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 163 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 164 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 165 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 170 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 171 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 172 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 173 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 174 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 179 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 180 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 181 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 186 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 187 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 188 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 193 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 194 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 195 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 196 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 197 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 198 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 199 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 204 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 205 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 206 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 211 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 212 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 213 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 218 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 219 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 224 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 225 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 230 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 231 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 232 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 237 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 238 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 239 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 244 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 245 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 246 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 251 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 252 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 253 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 254 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 255 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 256 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 257 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 262 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 263 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 264 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 265 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 270 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 271 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 272 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 277 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 278 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 279 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 284 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 285 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 286 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 291 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 292 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 293 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 294 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 295 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 296 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 297 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 298 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 299 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 304 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 305 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 306 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 311 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 312 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 313 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 314 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 315 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 320 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 321 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 322 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 323 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 324 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 325 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 326 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 327 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 328 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 329 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 334 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 335 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 336 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 337 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 338 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 343 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 344 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 345 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 346 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 347 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 348 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 349 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 350 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 351 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 352 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 353 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 354 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 359 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 360 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 361 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 362 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 363 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 368 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 369 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 370 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 371 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 372 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 373 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 374 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 379 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 380 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 381 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 382 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 383 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 384 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 385 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 386 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 387 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 388 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 389 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 390 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 391 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 392 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 393 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 398 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 399 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 400 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 401 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 402 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 403 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 404 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 409 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 410 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 411 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 416 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 417 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 422 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 423 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 424 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 429 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 430 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 431 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 440 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 441 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 442 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 443 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 444 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 445 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 446 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 451 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 452 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 453 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 458 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 459 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 460 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 465 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 466 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 471 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 472 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 473 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 474 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 475 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 476 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 477 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 478 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 483 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 484 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 485 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 486 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 487 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 488 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 489 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 490 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 491 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 492 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 493 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 494 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 495 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 496 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 497 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 502 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 503 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 504 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 509 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 510 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 511 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 512 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 513 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 514 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 515 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 516 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 517 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 518 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 519 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 520 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 521 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 522 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 523 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 524 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 525 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 526 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 527 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 528 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 529 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 530 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 531 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 532 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 533 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 534 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 535 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 536 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 537 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 538 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 539 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 540 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 541 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 542 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 543 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 544 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 545 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 546 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 547 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 548 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 549 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 550 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 551 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 552 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 553 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 554 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 555 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 556 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 557 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 558 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/probiotic10/low/posttrain_soup.yaml b/soup/probiotic10/low/posttrain_soup.yaml new file mode 100644 index 0000000000000000000000000000000000000000..977b7c48b7303388d169f1f58a24df3f681e4676 --- /dev/null +++ b/soup/probiotic10/low/posttrain_soup.yaml @@ -0,0 +1,109 @@ +env: + env_abs_window: true + env_dT_clamp: 20.0 + env_dph_clamp: 2.0 + env_offset_clamp: true + env_offset_dim: 2 + env_ph_max: 10.0 + env_ph_min: 2.0 + env_temp_max: 330.0 + env_temp_min: 260.0 + episode_max_steps: 20 + force_clamp: 0.5 + force_dim: 16 + ionic_default: 0.0 + metric_dim: 5 + mutation_every: 20 + ph_max: 14.0 + ph_min: 0.0 + ph_rebuild_threshold: 0.05 + pressure: 1.0 + relax_iters: 50 + reward_ref: 100000 + strict_incomplete: true + temp_max: 400.0 + temp_min: 150.0 + tolerance: 2.0 + u_window: 10 +es: + conservation_external: '' + conservation_mask: false + conservation_threshold: 0.8 + crossover_rate: 0.5 + elites: 4 + fitness_survive_steps: 20 + freeze_backbone: true + generations: 50 + head_b_noise: 0.05 + head_c_noise: 0.05 + mutation_rate: 0.1 + n_mutations_per_candidate: + - 1 + - 3 + mutation_alphabet: GAVDESPTRK + population: 8 + q_gate: 0.5 +post: + anchor_ph: 7.0 + anchor_temp: 298.0 + ckpt_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain + ckpt_every: 10 + conf_batch: 16 + conf_lr: 0.0001 + conf_train_interval: 10 + env_delta_T: 5.0 + env_delta_ph: 5 + finetune_batch_size: 16 + finetune_epochs: 1 + finetune_lr: 0.0001 + finetune_out: checkpoints/pretrain/finetuned.weights.h5 + log_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/low/runs/posttrain + log_every: 10 + max_episodes: 40 + max_seq_len: 150 + min_seq_len: 70 + no_survivor_abort: 15 + escape_step_threshold: 5 + escape_after: 3 + recovery_episodes: 4 + recovery_delta_ph: 1.0 + recovery_delta_T: 5.0 + nan_watchdog: true + path_a_threads: 2 + phase_map_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/low/phase_maps + phase_map_interval: 0 + phase_map_ph_range: + - 2.0 + - 11.0 + - 1.0 + phase_map_temp_range: + - 250.0 + - 350.0 + - 10.0 + pretrain_ckpt: checkpoints/pretrain/NONE_soup + pretrain_config: configs/pretrain.yaml + pretrain_tfrecord_dir: data/tfrecords + pseudo_label_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels + pseudo_tfrecord_path: ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord + pseudo_weight_repeat: 8 + quick_check_steps: 20 +sac: + aa_dim: 20 + trace_layers: false + eager_update: false + batch_size: 32 + buffer_capacity: 300000 + discrete_position_dim: 256 + enable_mutation_head: true + gamma: 0.99 + gumbel_tau: 1.0 + hidden_dim: 256 + lr_actor: 0.0003 + lr_alpha: 0.0003 + lr_critic: 0.0003 + mutation_every: 20 + target_entropy_factor: 0.5 + tau: 0.005 + track_mutation_mask: true + u_ref: 100000 + update_every_steps: 20 diff --git a/soup/probiotic10/low/pseudo.tfrecord b/soup/probiotic10/low/pseudo.tfrecord new file mode 100644 index 0000000000000000000000000000000000000000..ea44f836a9cb913a3a0fd186ced5d71c716d2b5f --- /dev/null +++ b/soup/probiotic10/low/pseudo.tfrecord @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7bd0d1525d1954435ddfa788c891b5f484b069fb3020cdedf73b7bbc940e6660 +size 735264 diff --git a/soup/probiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_0_20.npz b/soup/probiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_0_20.npz new file mode 100644 index 0000000000000000000000000000000000000000..bd844290c89243fc8341092c75a8b7bc69aa68d6 --- /dev/null +++ b/soup/probiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_0_20.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:51d52ec59e21e7f019e2e22e5946dd58254fff46d9b63bce072a2ae1715bf535 +size 2046 diff --git a/soup/probiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_1_20.npz b/soup/probiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_1_20.npz new file mode 100644 index 0000000000000000000000000000000000000000..185c6ecdce5111c8aee006a16e3ad36e3c2df0a1 --- /dev/null +++ b/soup/probiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_1_20.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid 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+13,9962.0,0.9893286664950501,420,20,1,0,nan,611.3338623046875,-127.12828063964844,-0.751336932182312 +14,10125.3,0.9886879509699669,440,20,1,0,nan,218.7698211669922,-126.90898132324219,-0.806235671043396 diff --git a/soup/probiotic10/low/runs/posttrain/pathb_candidates.csv b/soup/probiotic10/low/runs/posttrain/pathb_candidates.csv new file mode 100644 index 0000000000000000000000000000000000000000..bbbafc827d42e558cc8385c61d5e155821d0a0b5 --- /dev/null +++ b/soup/probiotic10/low/runs/posttrain/pathb_candidates.csv @@ -0,0 +1,66 @@ +ep,tag,mutations,mut_seq,strategy,fitness,q,survived,ph,temp +0,soup_denovo102_s20,34:R>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.127,0.606,1,10.0,324.457 +0,soup_denovo102_s20,32:T>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPKRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.217,0.611,1,10.0,324.457 +0,soup_denovo102_s20,32:T>P;34:R>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPKPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,11.765,0.588,1,10.0,324.457 +1,soup_denovo102_s20,34:G>A,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.579,0.629,1,2.0,327.351 +1,soup_denovo102_s20,33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.127,0.606,1,2.0,327.351 +1,soup_denovo102_s20,33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.308,0.615,1,2.0,327.351 +2,soup_denovo102_s20,33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.127,0.606,1,3.707,328.781 +2,soup_denovo102_s20,32:T>P;33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.217,0.611,1,3.707,328.781 +2,soup_denovo102_s20,33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,13.484,0.674,1,3.707,328.781 +2,soup_denovo102_s20,60:K>D;61:V>G;73:A>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDDGVGKDEGGGGAGGSKKTRVK,aggressive,12.851,0.643,1,3.707,328.781 +3,soup_denovo102_s20,32:T>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.398,0.62,1,6.819,326.352 +3,soup_denovo102_s20,32:T>P;34:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.398,0.62,1,6.819,326.352 +3,soup_denovo102_s20,28:T>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.127,0.606,1,6.819,326.352 +4,soup_denovo102_s20,34:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.127,0.606,1,3.949,315.758 +4,soup_denovo102_s20,28:T>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,11.403,0.57,1,3.949,315.758 +4,soup_denovo102_s20,34:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.398,0.62,1,3.949,315.758 +5,soup_denovo102_s20,28:T>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,11.765,0.588,1,3.394,320.088 +5,soup_denovo102_s20,27:E>G;28:T>G;29:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAGGSPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,11.765,0.588,1,3.394,320.088 +5,soup_denovo102_s20,40:R>S,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.308,0.615,1,3.394,320.088 +5,soup_denovo102_s20,68:G>P;69:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGPPGAGASKKTRVK,aggressive,12.398,0.62,1,3.394,320.088 +6,soup_denovo102_s20,40:R>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,13.032,0.652,1,10.0,330.0 +6,soup_denovo102_s20,28:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAEGKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,11.584,0.579,1,10.0,330.0 +6,soup_denovo102_s20,34:P>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,13.846,0.692,1,10.0,330.0 +7,soup_denovo102_s20,34:P>K;69:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRVK,aggressive,13.484,0.674,1,5.69,283.243 +7,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRPSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.67,0.633,1,5.69,283.243 +8,soup_denovo102_s20,33:P>K;70:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPKKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.941,0.647,1,10.0,323.218 +8,soup_denovo102_s20,68:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPPGAGASKKTRVK,aggressive,12.489,0.624,1,10.0,323.218 +8,soup_denovo102_s20,28:S>G;29:K>G;40:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAEGGPVPPKKARTRGSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRVK,aggressive,13.032,0.652,1,10.0,323.218 +9,soup_denovo102_s20,33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.76,0.638,1,2.0,330.0 +9,soup_denovo102_s20,33:K>P;68:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPPSAGASKKTRVK,aggressive,12.76,0.638,1,2.0,330.0 +10,soup_denovo102_s20,40:S>G;41:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.941,0.647,1,6.0,330.0 +10,soup_denovo102_s20,34:K>P;35:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,11.674,0.584,1,6.0,330.0 +11,soup_denovo102_s20,34:K>P;35:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.941,0.647,1,8.0,304.234 +11,soup_denovo102_s20,40:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,13.484,0.674,1,8.0,304.234 +11,soup_denovo102_s20,40:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.398,0.62,1,8.0,304.234 +11,soup_denovo102_s20,40:G>K;41:G>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,13.122,0.656,1,8.0,304.234 +12,soup_denovo102_s20,40:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.308,0.615,1,6.0,288.57 +12,soup_denovo102_s20,40:G>P;41:G>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.579,0.629,1,6.0,288.57 +12,soup_denovo102_s20,40:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.127,0.606,1,6.0,288.57 +12,soup_denovo102_s20,40:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.217,0.611,1,6.0,288.57 +12,soup_denovo102_s20,41:G>S;61:V>S;62:V>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRGSVKEPDTGGRTTTGPEGRDKSSGKDEGGPSAGASKKTRVK,aggressive,13.394,0.67,1,6.0,288.57 +13,soup_denovo102_s20,40:S>K;41:G>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,13.756,0.688,1,7.229,317.895 +13,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.67,0.633,1,7.229,317.895 +13,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,13.303,0.665,1,7.229,317.895 +13,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,11.855,0.593,1,7.229,317.895 +14,soup_denovo102_s20,41:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKPVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.851,0.643,1,10.0,293.913 +14,soup_denovo102_s20,40:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.579,0.629,1,10.0,293.913 +14,soup_denovo102_s20,40:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.76,0.638,1,10.0,293.913 +14,soup_denovo102_s20,40:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.308,0.615,1,10.0,293.913 +14,soup_denovo102_s20,40:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.851,0.643,1,10.0,293.913 +14,soup_denovo102_s20,40:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.851,0.643,1,10.0,293.913 +14,soup_denovo102_s20,77:T>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKPRVK,conservative,11.946,0.597,1,10.0,293.913 +14,soup_denovo102_s20,40:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.941,0.647,1,10.0,293.913 +0,soup_denovo130_s20,57:P>T;58:R>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGEEEVDKSRDKDV,aggressive,12.308,0.615,1,2.0,294.869 +1,soup_denovo130_s20,58:T>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGEEEVDKSRDKDV,conservative,11.946,0.597,1,2.0,295.086 +1,soup_denovo130_s20,60:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVTKPASVAKGEEEVDKSRDKDV,conservative,12.67,0.633,1,2.0,295.086 +1,soup_denovo130_s20,59:V>T;69:E>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTSKPASVAKGTEEVDKSRDKDV,aggressive,12.217,0.611,1,2.0,295.086 +7,soup_denovo130_s20,58:S>T;59:V>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTSKPASVAKGEEEVDKSRDKDV,aggressive,12.76,0.638,1,2.0,330.0 +8,soup_denovo130_s20,57:T>E,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV,aggressive,11.765,0.588,1,2.0,329.122 +8,soup_denovo130_s20,60:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTTKPASVAKGEEEVDKSRDKDV,aggressive,12.76,0.638,1,2.0,329.122 +9,soup_denovo130_s20,40:D>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV,conservative,12.579,0.629,1,2.0,291.546 +1,soup_denovo174_s20,4:D>E,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,12.217,0.611,1,4.516,271.687 +2,soup_denovo174_s20,57:A>P,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,14.299,0.715,1,2.0,268.653 +3,soup_denovo174_s20,4:E>G,GATGEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,12.036,0.602,1,2.0,261.17 +5,soup_denovo174_s20,4:G>E;6:D>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,12.489,0.624,1,2.0,279.317 diff --git a/soup/probiotic10/low/runs/posttrain/pathb_candidates_failures.csv b/soup/probiotic10/low/runs/posttrain/pathb_candidates_failures.csv new file mode 100644 index 0000000000000000000000000000000000000000..4b8c971c8a404a0103889fa982c3894e90ea12d1 --- /dev/null +++ b/soup/probiotic10/low/runs/posttrain/pathb_candidates_failures.csv @@ -0,0 +1,130 @@ +ep,tag,mutations,mut_seq,strategy,reason +0,soup_denovo102_s20,7:V>P,TAKTRVPKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=245K, U=1.085e8)" +0,soup_denovo102_s20,41:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRGVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 265/400 (T=299K, U=1.069e8)" +0,soup_denovo102_s20,9:K>R,TAKTRVVKRGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 326/400 (T=324K, U=1.033e8)" +0,soup_denovo102_s20,61:V>K,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTGPEGRDKKVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=248K, U=1.118e8)" +1,soup_denovo102_s20,70:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGPAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=219K, U=1.020e8)" +1,soup_denovo102_s20,6:V>P,TAKTRPVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 254/400 (T=293K, U=1.049e8)" +1,soup_denovo102_s20,41:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRPVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 258/400 (T=296K, U=1.057e8)" +1,soup_denovo102_s20,58:R>G;59:D>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRSVKEPDTGGRTTTGPEGGGKVVGKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=251K, U=1.087e8)" +2,soup_denovo102_s20,69:G>K;70:G>K,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGKKAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=258K, U=1.168e8)" +2,soup_denovo102_s20,28:T>P,TAKTRVVKKGKSKRVTKKGVVPGAVAEPKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=276K, U=1.096e8)" +2,soup_denovo102_s20,32:T>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPKAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=274K, U=1.027e8)" +3,soup_denovo102_s20,61:V>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKGVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=241K, U=1.040e8)" +3,soup_denovo102_s20,16:T>K,TAKTRVVKKGKSKRVKKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=214K, U=1.044e8)" +4,soup_denovo102_s20,80:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=223K, U=1.035e8)" +4,soup_denovo102_s20,71:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGPGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=272K, U=1.072e8)" +6,soup_denovo102_s20,28:S>K,TAKTRVVKKGKSKRVTKKGVVPGAVAEKKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.027e8)" +6,soup_denovo102_s20,71:A>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGGGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.027e8)" +6,soup_denovo102_s20,28:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAEPKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.023e8)" +6,soup_denovo102_s20,23:G>R,TAKTRVVKKGKSKRVTKKGVVPRAVAESKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=269K, U=1.207e8)" +7,soup_denovo102_s20,28:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAEGKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=219K, U=1.069e8)" +7,soup_denovo102_s20,68:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=196K, U=1.068e8)" +7,soup_denovo102_s20,74:S>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGAKKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=221K, U=1.036e8)" +7,soup_denovo102_s20,62:V>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVSGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=204K, U=1.093e8)" +7,soup_denovo102_s20,73:A>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGSSKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.203e8)" +7,soup_denovo102_s20,47:T>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDGGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=214K, U=1.007e8)" +8,soup_denovo102_s20,28:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAEGKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=203K, U=1.118e8)" +8,soup_denovo102_s20,71:A>P;73:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGPGPSKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 121/400 (T=190K, U=1.021e8)" +8,soup_denovo102_s20,79:V>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRSK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=225K, U=1.036e8)" +9,soup_denovo102_s20,29:K>S;41:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESSPVPKKKARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.116e8)" +9,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPKKKARTRPSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 349/400 (T=330K, U=1.141e8)" +9,soup_denovo102_s20,34:K>P;35:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPKPPARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.021e8)" +9,soup_denovo102_s20,22:P>R;23:G>R;24:A>R,TAKTRVVKKGKSKRVTKKGVVRRRVAESKPVPKKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.083e8)" +9,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPKKKARTRPSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=258K, U=1.000e8)" +10,soup_denovo102_s20,69:P>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGKSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=218K, U=1.134e8)" +10,soup_denovo102_s20,68:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=237K, U=1.098e8)" +10,soup_denovo102_s20,41:S>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=268K, U=1.032e8)" +10,soup_denovo102_s20,70:S>P;71:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPPPGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.229e8)" +11,soup_denovo102_s20,28:S>G;29:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAEGSPVPPKKARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=243K, U=1.045e8)" +11,soup_denovo102_s20,49:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRGGVKEPDTGSRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=217K, U=1.021e8)" +11,soup_denovo102_s20,29:K>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESGPVPPKKARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=280K, U=1.173e8)" +11,soup_denovo102_s20,30:P>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESKGVPPKKARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=260K, U=1.171e8)" +13,soup_denovo102_s20,62:V>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVSGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=216K, U=1.125e8)" +13,soup_denovo102_s20,10:G>K,TAKTRVVKKKKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 245/400 (T=279K, U=1.073e8)" +0,soup_denovo130_s20,1:V>T;3:A>T,TATRVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 276/400 (T=280K, U=1.009e8)" +0,soup_denovo130_s20,59:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRSSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=216K, U=1.072e8)" +0,soup_denovo130_s20,59:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRSSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 258/400 (T=268K, U=1.166e8)" +0,soup_denovo130_s20,78:K>A;79:D>A;80:V>A,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDAAA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=221K, U=1.102e8)" +0,soup_denovo130_s20,22:T>E,VAARVVVPTGVVTSTRAGGAEEDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=196K, U=1.102e8)" +0,soup_denovo130_s20,20:A>E;22:T>E,VAARVVVPTGVVTSTRAGGEEEDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=223K, U=1.104e8)" +0,soup_denovo130_s20,80:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDKDS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=221K, U=1.054e8)" +1,soup_denovo130_s20,1:V>T,TAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=219K, U=1.000e8)" +1,soup_denovo130_s20,70:E>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGESEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=249K, U=1.055e8)" +2,soup_denovo130_s20,58:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 331/400 (T=298K, U=1.162e8)" +2,soup_denovo130_s20,59:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSSSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=223K, U=1.041e8)" +2,soup_denovo130_s20,58:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=298K, U=1.001e8)" +2,soup_denovo130_s20,34:D>E;35:D>E;36:G>A,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSAEEAVRGDPEETSREARDGRRPTVTSVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=248K, U=1.026e8)" +2,soup_denovo130_s20,62:P>S;79:D>S;80:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKSASVAKGEEEVDKSRDKSS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=237K, U=1.053e8)" +2,soup_denovo130_s20,59:V>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=213K, U=1.067e8)" +3,soup_denovo130_s20,57:T>P,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPSVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=248K, U=1.016e8)" +3,soup_denovo130_s20,69:E>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGSEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=243K, U=1.011e8)" +3,soup_denovo130_s20,59:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSSSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=261K, U=1.049e8)" +3,soup_denovo130_s20,69:E>S;79:D>S;80:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGSEEVDKSRDKSS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=270K, U=1.077e8)" +3,soup_denovo130_s20,59:V>E,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSESKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=217K, U=1.028e8)" +3,soup_denovo130_s20,58:S>D,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTDVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=223K, U=1.062e8)" +7,soup_denovo130_s20,60:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVTKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.157e8)" +7,soup_denovo130_s20,69:E>S;70:E>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGSSEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.071e8)" +7,soup_denovo130_s20,59:V>G,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSGSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 286/400 (T=320K, U=1.117e8)" +7,soup_denovo130_s20,69:E>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGSEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=269K, U=1.045e8)" +7,soup_denovo130_s20,58:S>P,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTPVSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.017e8)" +8,soup_denovo130_s20,5:V>T;54:P>T,VAARTVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRTTVTTTSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.118e8)" +8,soup_denovo130_s20,56:V>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTTTTTSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=266K, U=1.015e8)" +8,soup_denovo130_s20,36:G>E,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDEVRGDPEETSREARDGRRPTVTTTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 308/400 (T=329K, U=1.204e8)" +9,soup_denovo130_s20,59:T>D,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETDSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=248K, U=1.071e8)" +9,soup_denovo130_s20,60:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETTTKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=203K, U=1.159e8)" +9,soup_denovo130_s20,75:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETTSKPASVAKGEEEVDKTRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=213K, U=1.123e8)" +9,soup_denovo130_s20,59:T>S;61:K>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETSSSPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=198K, U=1.003e8)" +10,soup_denovo130_s20,40:S>P,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGPPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=257K, U=1.106e8)" +10,soup_denovo130_s20,59:T>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVETSSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=227K, U=1.012e8)" +10,soup_denovo130_s20,51:G>S;52:R>E,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDSERPTVETTSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=203K, U=1.057e8)" +10,soup_denovo130_s20,29:G>E,VAARVVVPTGVVTSTRAGGAETDAPAVTEVPSADDGVRGSPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=255K, U=1.013e8)" +12,soup_denovo130_s20,58:T>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVESTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=267K, U=1.133e8)" +12,soup_denovo130_s20,57:E>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVTTTSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=260K, U=1.194e8)" +13,soup_denovo130_s20,57:E>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVTTTSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=292K, U=1.005e8)" +14,soup_denovo130_s20,58:T>V,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVEVTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=232K, U=1.189e8)" +14,soup_denovo130_s20,49:R>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREATDGRRPTVETTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=229K, U=1.016e8)" +14,soup_denovo130_s20,58:T>V,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVEVTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=271K, U=1.033e8)" +0,soup_denovo174_s20,71:E>P,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRPRGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=212K, U=1.088e8)" +0,soup_denovo174_s20,9:G>P;10:K>P,GATDEDGAPPTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=175K, U=1.149e8)" +0,soup_denovo174_s20,3:T>P;4:D>P,GAPPEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=211K, U=1.061e8)" +0,soup_denovo174_s20,4:D>P,GATPEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=217K, U=1.122e8)" +0,soup_denovo174_s20,5:E>P,GATDPDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.049e8)" +0,soup_denovo174_s20,17:P>E,GATDEDGAGKTADKEAERPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.045e8)" +1,soup_denovo174_s20,6:D>P,GATDEPGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=230K, U=1.125e8)" +1,soup_denovo174_s20,8:A>P;9:G>P;10:K>P,GATDEDGPPPTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=187K, U=1.189e8)" +1,soup_denovo174_s20,16:A>P,GATDEDGAGKTADKEPPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=206K, U=1.080e8)" +1,soup_denovo174_s20,5:E>P,GATDPDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=199K, U=1.021e8)" +1,soup_denovo174_s20,71:E>P,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRPRGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=188K, U=1.019e8)" +1,soup_denovo174_s20,75:S>G;76:T>P;77:G>P,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPGPPAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=204K, U=1.017e8)" +2,soup_denovo174_s20,70:R>E,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVEERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 244/400 (T=238K, U=1.102e8)" +2,soup_denovo174_s20,6:D>P;7:G>P,GATEEPPAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=199K, U=1.072e8)" +2,soup_denovo174_s20,16:A>G,GATEEDGAGKTADKEGPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=201K, U=1.022e8)" +2,soup_denovo174_s20,3:T>P;4:E>P;50:S>P,GAPPEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDPEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=195K, U=1.006e8)" +3,soup_denovo174_s20,58:R>P,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPPRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=200K, U=1.037e8)" +3,soup_denovo174_s20,70:R>P,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVPERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=229K, U=1.022e8)" +3,soup_denovo174_s20,49:D>P,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSPSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=195K, U=1.000e8)" +3,soup_denovo174_s20,15:E>P,GATEEDGAGKTADKPAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=202K, U=1.200e8)" +4,soup_denovo174_s20,4:G>P,GATPEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=224K, U=1.004e8)" +4,soup_denovo174_s20,50:S>P;58:R>P,GATGEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDPEARKTSPPRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=224K, U=1.049e8)" +4,soup_denovo174_s20,4:G>P,GATPEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=196K, U=1.022e8)" +4,soup_denovo174_s20,30:P>G,GATGEDGAGKTADKEAPRPVTAKVTPSDAGRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=240K, U=1.027e8)" +5,soup_denovo174_s20,4:G>E,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=207K, U=1.007e8)" +5,soup_denovo174_s20,69:V>G,GATGEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVGRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=188K, U=1.053e8)" +6,soup_denovo174_s20,2:A>G,GGTEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=218K, U=1.080e8)" +6,soup_denovo174_s20,3:T>G,GAGEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=223K, U=1.258e8)" +6,soup_denovo174_s20,2:A>G,GGTEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=211K, U=1.064e8)" +6,soup_denovo174_s20,3:T>G,GAGEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=221K, U=1.040e8)" +8,soup_denovo174_s20,6:E>P,GATEEPGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=221K, U=1.101e8)" +8,soup_denovo174_s20,3:T>E,GAEEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.092e8)" +8,soup_denovo174_s20,48:S>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTEDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=180K, U=1.158e8)" +9,soup_denovo174_s20,48:S>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTEDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=197K, U=1.045e8)" +9,soup_denovo174_s20,53:R>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEAEKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.099e8)" +10,soup_denovo174_s20,69:V>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVERERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.135e8)" +11,soup_denovo174_s20,55:T>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKESPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=219K, U=1.042e8)" +12,soup_denovo174_s20,55:T>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKESPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=186K, U=1.023e8)" +12,soup_denovo174_s20,56:S>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTEPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=207K, U=1.027e8)" +13,soup_denovo174_s20,75:S>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPETGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=190K, U=1.014e8)" +13,soup_denovo174_s20,1:G>P,PATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=184K, U=1.009e8)" +13,soup_denovo174_s20,56:S>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTEPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=217K, U=1.008e8)" +13,soup_denovo174_s20,76:T>G,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSGGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.199e8)" diff --git a/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787412152.a02r3n05.16201.0.v2 b/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787412152.a02r3n05.16201.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..f796267f979a3b1c131c5be97d2e5cc1dc120435 --- /dev/null +++ b/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787412152.a02r3n05.16201.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c4f11182f0c26529823500ca3ca33c6a4edf7ea5570765a48c0aa29634d28ca0 +size 9270 diff --git a/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787429557.a02r3n05.18298.0.v2 b/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787429557.a02r3n05.18298.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..0c37740162cf74eba000eaa9474e5f77aad21c14 --- /dev/null +++ b/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787429557.a02r3n05.18298.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:326aa3f7abc1ceae81c90359b7ee0a2239d3e23b256fe856585d6d39265a8fd3 +size 9270 diff --git a/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787440225.a02r3n05.8772.0.v2 b/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787440225.a02r3n05.8772.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..25432fdaba595858e29a74cbd3d8adea9e1ac8d2 --- /dev/null +++ b/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787440225.a02r3n05.8772.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a2e31e4ba505359bc4bcca35325278cf1e98db4c08c0d2d9fd1c9da6a4b63a1c +size 9270 diff --git a/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787450574.a02r3n05.26827.0.v2 b/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787450574.a02r3n05.26827.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..968adc534d6c1185494dd1f4af21450d78c43a0f --- /dev/null +++ b/soup/probiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787450574.a02r3n05.26827.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43423ebdee71c5299efe7b6e8673fe78dc5724c2abf1c34b6a97c57774c292eb +size 78 diff --git a/soup/probiotic10/low/runs/posttrain/train.log b/soup/probiotic10/low/runs/posttrain/train.log new file mode 100644 index 0000000000000000000000000000000000000000..cc7679d9081e2b5504245171618bda5fa27a9085 --- /dev/null +++ b/soup/probiotic10/low/runs/posttrain/train.log @@ -0,0 +1,643 @@ +[2026-08-22 23:19:44,524] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/low/denovo102_s20.cif +[2026-08-22 23:19:44,532] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: TAKTRVVKKGKSKRVTKKGVVPGAVAETKP... n_res=80 +[2026-08-22 23:19:44,559] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-22 23:19:44,559] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-22 23:22:25,260] [INFO] [train_post.py:841] Quick-check passed: U=-1309498.6 kcal/mol, initiating dual-path exploration +[2026-08-22 23:25:24,809] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.276 +[2026-08-22 23:29:20,889] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 324.4572716355324, 0.0) +[2026-08-22 23:30:34,656] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:30:35,066] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:V>P +[2026-08-22 23:32:31,182] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=245K, U=1.085e8) +[2026-08-22 23:32:32,877] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:S>G +[2026-08-22 23:34:57,319] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 265/400 (T=299K, U=1.069e8) +[2026-08-22 23:34:57,885] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:K>R +[2026-08-22 23:37:38,402] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 326/400 (T=324K, U=1.033e8) +[2026-08-22 23:37:38,998] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:R>G +[2026-08-22 23:39:51,922] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_0_20.npz +[2026-08-22 23:39:52,352] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P +[2026-08-22 23:42:02,216] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPKRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_1_20.npz +[2026-08-22 23:42:02,804] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:V>K +[2026-08-22 23:43:58,421] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=248K, U=1.118e8) +[2026-08-22 23:43:58,927] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P;34:R>P +[2026-08-22 23:46:09,980] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPKPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_2_20.npz +[2026-08-22 23:46:10,452] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 23:46:10,456] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 23:46:10,554] [INFO] [pseudo_labels.py:75] 伪标签回流: 3 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 24 条） +[2026-08-22 23:46:10,557] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=TAKTRVVKKGKSKRVTKKGV | 1418s +[2026-08-22 23:46:15,260] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-22 23:50:16,800] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 327.35140109062195, 0.0) +[2026-08-22 23:51:29,905] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:51:30,342] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:G>P +[2026-08-22 23:53:02,119] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=219K, U=1.020e8) +[2026-08-22 23:53:02,554] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:G>A +[2026-08-22 23:55:36,364] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep001_0_20.npz +[2026-08-22 23:55:36,847] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P +[2026-08-22 23:57:48,448] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep001_1_20.npz +[2026-08-22 23:57:48,897] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P +[2026-08-22 23:59:59,050] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK +[2026-08-22 23:59:59,502] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:V>P +[2026-08-23 00:02:24,804] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 254/400 (T=293K, U=1.049e8) +[2026-08-23 00:02:25,255] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:S>P +[2026-08-23 00:04:59,741] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 258/400 (T=296K, U=1.057e8) +[2026-08-23 00:05:00,201] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:R>G;59:D>G +[2026-08-23 00:06:57,655] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=251K, U=1.087e8) +[2026-08-23 00:06:58,025] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 00:06:58,029] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 00:06:58,102] [INFO] [pseudo_labels.py:75] 伪标签回流: 5 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 40 条） +[2026-08-23 00:10:54,039] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.7073700353503227, 328.78103268146515, 0.0) +[2026-08-23 00:12:06,665] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 00:12:07,118] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P +[2026-08-23 00:14:20,765] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep002_0_20.npz +[2026-08-23 00:14:21,198] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P;33:K>P +[2026-08-23 00:16:41,393] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep002_1_20.npz +[2026-08-23 00:16:41,796] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:G>K;70:G>K +[2026-08-23 00:18:34,714] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=258K, U=1.168e8) +[2026-08-23 00:18:35,131] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:T>P +[2026-08-23 00:20:47,289] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=276K, U=1.096e8) +[2026-08-23 00:20:47,716] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P +[2026-08-23 00:22:47,373] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=274K, U=1.027e8) +[2026-08-23 00:22:47,810] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P +[2026-08-23 00:24:54,054] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK +[2026-08-23 00:24:55,297] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:K>D;61:V>G;73:A>G +[2026-08-23 00:27:16,435] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDDGVGKDEGGGGAGGSKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep002_2_20.npz +[2026-08-23 00:27:17,252] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 00:27:17,304] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 00:27:17,390] [INFO] [pseudo_labels.py:75] 伪标签回流: 8 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 64 条） +[2026-08-23 00:31:10,997] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.819367468357086, 326.35179728269577, 0.0) +[2026-08-23 00:32:22,571] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 00:32:24,115] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:V>G +[2026-08-23 00:34:45,945] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=241K, U=1.040e8) +[2026-08-23 00:34:47,727] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P +[2026-08-23 00:37:08,725] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep003_0_20.npz +[2026-08-23 00:37:09,115] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P;34:A>P +[2026-08-23 00:39:32,505] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep003_1_20.npz +[2026-08-23 00:39:33,127] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:T>S +[2026-08-23 00:41:58,905] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep003_2_20.npz +[2026-08-23 00:41:59,538] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:T>K +[2026-08-23 00:43:37,127] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=214K, U=1.044e8) +[2026-08-23 00:43:37,496] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 00:43:37,505] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 00:43:37,544] [INFO] [pseudo_labels.py:75] 伪标签回流: 11 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 88 条） +[2026-08-23 00:47:29,617] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.949337601661682, 315.7582877278328, 0.0) +[2026-08-23 00:48:41,486] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 00:48:41,927] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:A>P +[2026-08-23 00:50:52,016] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep004_0_20.npz +[2026-08-23 00:50:52,451] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:T>S +[2026-08-23 00:53:09,774] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.57, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep004_1_20.npz +[2026-08-23 00:53:10,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:A>P +[2026-08-23 00:55:21,436] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK +[2026-08-23 00:55:21,826] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:K>S +[2026-08-23 00:57:19,743] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=223K, U=1.035e8) +[2026-08-23 00:57:20,162] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>P +[2026-08-23 00:59:24,023] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=272K, U=1.072e8) +[2026-08-23 00:59:24,381] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 00:59:24,391] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 00:59:24,623] [INFO] [pseudo_labels.py:75] 伪标签回流: 13 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 104 条） +[2026-08-23 01:03:24,833] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.394123911857605, 320.0884282588959, 0.0) +[2026-08-23 01:04:37,274] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 01:04:37,693] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:T>S +[2026-08-23 01:07:09,293] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.59, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep005_0_20.npz +[2026-08-23 01:07:09,691] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:E>G;28:T>G;29:K>S +[2026-08-23 01:09:29,741] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAGGSPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep005_1_20.npz +[2026-08-23 01:09:30,159] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:R>S +[2026-08-23 01:11:42,273] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep005_2_20.npz +[2026-08-23 01:11:42,681] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>P;69:G>P +[2026-08-23 01:14:00,933] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGPPGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep005_3_20.npz +[2026-08-23 01:14:01,266] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 01:14:01,278] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 01:14:01,363] [INFO] [pseudo_labels.py:75] 伪标签回流: 17 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 136 条） +[2026-08-23 01:17:55,037] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-23 01:19:07,628] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 01:19:08,039] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:R>S +[2026-08-23 01:21:21,863] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep006_0_20.npz +[2026-08-23 01:21:22,259] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>K +[2026-08-23 01:23:06,346] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.027e8) +[2026-08-23 01:23:06,775] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>G +[2026-08-23 01:25:24,293] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAEGKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.58, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep006_1_20.npz +[2026-08-23 01:25:24,677] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>G +[2026-08-23 01:26:51,851] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.027e8) +[2026-08-23 01:26:52,252] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>P +[2026-08-23 01:28:57,427] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.023e8) +[2026-08-23 01:28:57,831] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:P>K +[2026-08-23 01:31:11,612] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep006_2_20.npz +[2026-08-23 01:31:12,004] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:G>R +[2026-08-23 01:33:12,532] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=269K, U=1.207e8) +[2026-08-23 01:33:12,881] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 01:33:12,894] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 01:33:12,954] [INFO] [pseudo_labels.py:75] 伪标签回流: 20 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 160 条） +[2026-08-23 01:37:05,950] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.6896995306015015, 283.2425664663315, 0.0) +[2026-08-23 01:38:20,195] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 01:38:20,595] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:P>K;69:G>P +[2026-08-23 01:40:30,017] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRVK (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep007_0_20.npz +[2026-08-23 01:40:30,397] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 01:42:39,061] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRPSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep007_1_20.npz +[2026-08-23 01:42:39,455] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>G +[2026-08-23 01:44:49,260] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=219K, U=1.069e8) +[2026-08-23 01:44:49,686] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>P +[2026-08-23 01:46:53,559] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=196K, U=1.068e8) +[2026-08-23 01:46:53,984] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:S>K +[2026-08-23 01:48:49,929] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=221K, U=1.036e8) +[2026-08-23 01:48:50,321] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:V>S +[2026-08-23 01:50:35,284] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=204K, U=1.093e8) +[2026-08-23 01:50:35,720] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:A>S +[2026-08-23 01:52:54,124] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.203e8) +[2026-08-23 01:52:54,534] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:T>G +[2026-08-23 01:54:30,963] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=214K, U=1.007e8) +[2026-08-23 01:54:31,361] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 01:54:31,378] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 01:54:31,465] [INFO] [pseudo_labels.py:75] 伪标签回流: 22 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 176 条） +[2026-08-23 01:58:24,295] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 323.21775209903717, 0.0) +[2026-08-23 01:59:36,807] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 01:59:37,201] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:P>K;70:G>S +[2026-08-23 02:01:52,598] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPKKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep008_0_20.npz +[2026-08-23 02:01:52,990] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>G +[2026-08-23 02:03:21,832] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=203K, U=1.118e8) +[2026-08-23 02:03:22,235] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>P +[2026-08-23 02:05:36,018] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPPGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep008_1_20.npz +[2026-08-23 02:05:36,419] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>P;73:A>P +[2026-08-23 02:07:04,355] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 121/400 (T=190K, U=1.021e8) +[2026-08-23 02:07:04,777] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>G;29:K>G;40:S>G +[2026-08-23 02:09:17,693] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAEGGPVPPKKARTRGSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep008_2_20.npz +[2026-08-23 02:09:18,115] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:V>S +[2026-08-23 02:10:59,822] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=225K, U=1.036e8) +[2026-08-23 02:11:00,190] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 02:11:00,206] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 02:11:00,285] [INFO] [pseudo_labels.py:75] 伪标签回流: 25 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 200 条） +[2026-08-23 02:14:53,259] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-23 02:16:08,015] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 02:16:08,448] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:K>S;41:S>G +[2026-08-23 02:18:04,661] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.116e8) +[2026-08-23 02:18:05,066] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P +[2026-08-23 02:20:22,949] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep009_0_20.npz +[2026-08-23 02:20:23,336] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P;68:G>P +[2026-08-23 02:22:36,984] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPPSAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep009_1_20.npz +[2026-08-23 02:22:37,374] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 02:25:30,073] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 349/400 (T=330K, U=1.141e8) +[2026-08-23 02:25:30,482] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:K>P;35:K>P +[2026-08-23 02:27:20,686] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.021e8) +[2026-08-23 02:27:21,087] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:P>R;23:G>R;24:A>R +[2026-08-23 02:29:04,202] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.083e8) +[2026-08-23 02:29:04,587] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 02:31:04,059] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=258K, U=1.000e8) +[2026-08-23 02:31:04,060] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['40:S>P'] +[2026-08-23 02:31:04,452] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 02:31:04,471] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 02:31:04,556] [INFO] [pseudo_labels.py:75] 伪标签回流: 27 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 216 条） +[2026-08-23 02:34:57,494] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 330.0, 0.0) +[2026-08-23 02:36:11,861] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 02:36:12,260] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:P>K +[2026-08-23 02:37:39,322] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=218K, U=1.134e8) +[2026-08-23 02:37:39,703] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>P +[2026-08-23 02:39:19,949] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=237K, U=1.098e8) +[2026-08-23 02:39:19,949] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['68:G>P'] +[2026-08-23 02:39:20,391] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:S>K +[2026-08-23 02:41:22,341] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=268K, U=1.032e8) +[2026-08-23 02:41:22,785] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>G;41:S>G +[2026-08-23 02:43:36,923] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep010_0_20.npz +[2026-08-23 02:43:37,314] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:K>P;35:K>P +[2026-08-23 02:45:56,335] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep010_1_20.npz +[2026-08-23 02:45:56,739] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:S>P;71:A>P +[2026-08-23 02:47:43,396] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.229e8) +[2026-08-23 02:47:43,746] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 02:47:43,765] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 02:47:43,855] [INFO] [pseudo_labels.py:75] 伪标签回流: 29 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 232 条） +[2026-08-23 02:47:44,675] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2815 +[2026-08-23 02:47:44,676] [INFO] [train_post.py:1185] [ep 10] alpha=0.994 buffer=220 | wt=TAKTRVVKKGKSKRVTKKGV | 12312s +[2026-08-23 02:47:45,967] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 02:51:37,776] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 304.23446732759476, 0.0) +[2026-08-23 02:52:50,588] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 02:52:51,007] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>G;29:K>S +[2026-08-23 02:54:52,042] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=243K, U=1.045e8) +[2026-08-23 02:54:52,043] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['28:S>G'] +[2026-08-23 02:54:52,478] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:K>P;35:K>P +[2026-08-23 02:57:05,920] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep011_0_20.npz +[2026-08-23 02:57:06,331] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>S +[2026-08-23 02:59:19,870] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep011_1_20.npz +[2026-08-23 02:59:20,284] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:G>S +[2026-08-23 03:01:01,352] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=217K, U=1.021e8) +[2026-08-23 03:01:01,789] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>S +[2026-08-23 03:03:17,707] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 03:03:18,125] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>K;41:G>K +[2026-08-23 03:05:27,596] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep011_2_20.npz +[2026-08-23 03:05:27,987] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:K>G +[2026-08-23 03:07:49,698] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=280K, U=1.173e8) +[2026-08-23 03:07:50,133] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:P>G +[2026-08-23 03:10:02,935] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=260K, U=1.171e8) +[2026-08-23 03:10:03,320] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 03:10:03,340] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 03:10:03,524] [INFO] [pseudo_labels.py:75] 伪标签回流: 32 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 256 条） +[2026-08-23 03:14:07,493] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 288.5703754425049, 0.0) +[2026-08-23 03:15:23,787] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 03:15:24,203] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>S +[2026-08-23 03:17:35,869] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep012_0_20.npz +[2026-08-23 03:17:36,272] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>P;41:G>K +[2026-08-23 03:19:45,801] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep012_1_20.npz +[2026-08-23 03:19:46,201] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>S +[2026-08-23 03:21:59,334] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 03:21:59,773] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>P +[2026-08-23 03:24:06,933] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep012_2_20.npz +[2026-08-23 03:24:06,934] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:G>P +[2026-08-23 03:24:07,336] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:G>S;61:V>S;62:V>S +[2026-08-23 03:26:19,353] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRGSVKEPDTGGRTTTGPEGRDKSSGKDEGGPSAGASKKTRVK (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep012_3_20.npz +[2026-08-23 03:26:19,724] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 03:26:19,745] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 03:26:19,792] [INFO] [pseudo_labels.py:75] 伪标签回流: 36 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 288 条） +[2026-08-23 03:30:29,761] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.228966116905212, 317.895423412323, 0.0) +[2026-08-23 03:31:45,872] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 03:31:46,291] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:V>S +[2026-08-23 03:33:23,720] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=216K, U=1.125e8) +[2026-08-23 03:33:23,721] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['62:V>S'] +[2026-08-23 03:33:24,391] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>K;41:G>K +[2026-08-23 03:35:38,913] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep013_0_20.npz +[2026-08-23 03:35:39,306] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 03:37:50,302] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep013_1_20.npz +[2026-08-23 03:37:50,699] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 03:40:09,980] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 03:40:10,374] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 03:42:22,270] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 03:42:22,660] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:G>K +[2026-08-23 03:45:09,737] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 245/400 (T=279K, U=1.073e8) +[2026-08-23 03:45:09,738] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:V>S +[2026-08-23 03:45:10,102] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 03:45:10,130] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 03:45:10,251] [INFO] [pseudo_labels.py:75] 伪标签回流: 38 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 304 条） +[2026-08-23 03:49:11,362] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 293.91314524412155, 0.0) +[2026-08-23 03:50:26,294] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 03:50:26,690] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:K>P +[2026-08-23 03:52:45,045] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKPVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep014_0_20.npz +[2026-08-23 03:52:45,414] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>P +[2026-08-23 03:55:01,918] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep014_1_20.npz +[2026-08-23 03:55:02,324] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>S +[2026-08-23 03:57:15,713] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep014_2_20.npz +[2026-08-23 03:57:16,116] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>S +[2026-08-23 03:59:25,879] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 03:59:26,266] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>P +[2026-08-23 04:01:36,770] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 04:01:37,157] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>S +[2026-08-23 04:03:41,668] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 04:03:42,149] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:T>P +[2026-08-23 04:06:27,659] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKPRVK (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep014_3_20.npz +[2026-08-23 04:06:28,066] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>S +[2026-08-23 04:08:36,908] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 04:08:37,245] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 04:08:37,270] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 04:08:37,391] [INFO] [pseudo_labels.py:75] 伪标签回流: 42 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 336 条） +[2026-08-23 04:08:38,496] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 04:10:00,607] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/low/denovo130_s20.cif +[2026-08-23 04:10:00,614] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: VAARVVVPTGVVTSTRAGGAETDAPAVTGV... n_res=80 +[2026-08-23 04:10:00,630] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-23 04:10:00,630] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-23 04:12:33,482] [INFO] [train_post.py:841] Quick-check passed: U=-1297634.2 kcal/mol, initiating dual-path exploration +[2026-08-23 04:15:28,943] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.208 +[2026-08-23 04:21:59,489] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 294.8694341182709, 0.0) +[2026-08-23 04:23:11,057] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:23:11,470] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>T;3:A>T +[2026-08-23 04:25:26,817] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 276/400 (T=280K, U=1.009e8) +[2026-08-23 04:25:27,254] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>S +[2026-08-23 04:27:13,806] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=216K, U=1.072e8) +[2026-08-23 04:27:14,443] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>S +[2026-08-23 04:29:29,413] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 258/400 (T=268K, U=1.166e8) +[2026-08-23 04:29:29,414] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['59:V>S'] +[2026-08-23 04:29:29,847] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:P>T;58:R>T +[2026-08-23 04:31:42,687] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep000_0_20.npz +[2026-08-23 04:31:43,104] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:K>A;79:D>A;80:V>A +[2026-08-23 04:33:33,162] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=221K, U=1.102e8) +[2026-08-23 04:33:33,587] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:T>E +[2026-08-23 04:34:52,649] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=196K, U=1.102e8) +[2026-08-23 04:34:53,085] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:A>E;22:T>E +[2026-08-23 04:36:38,607] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=223K, U=1.104e8) +[2026-08-23 04:36:38,608] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['22:T>E'] +[2026-08-23 04:36:39,023] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:V>S +[2026-08-23 04:38:20,262] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=221K, U=1.054e8) +[2026-08-23 04:38:20,671] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 04:38:20,683] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-23 04:38:20,769] [INFO] [pseudo_labels.py:75] 伪标签回流: 43 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 344 条） +[2026-08-23 04:38:20,795] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=VAARVVVPTGVVTSTRAGGA | 1543s +[2026-08-23 04:38:23,460] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 04:44:51,575] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 295.0860970984213, 0.0) +[2026-08-23 04:46:01,754] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:46:01,754] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:V>S +[2026-08-23 04:46:02,175] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>T +[2026-08-23 04:47:42,642] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=219K, U=1.000e8) +[2026-08-23 04:47:42,642] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['1:V>T'] +[2026-08-23 04:47:43,065] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:T>S +[2026-08-23 04:49:52,484] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep001_0_20.npz +[2026-08-23 04:49:52,484] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:T>S;59:V>S +[2026-08-23 04:49:52,896] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:E>S +[2026-08-23 04:51:53,780] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=249K, U=1.055e8) +[2026-08-23 04:51:54,215] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>T +[2026-08-23 04:54:02,472] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVTKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep001_1_20.npz +[2026-08-23 04:54:02,473] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:T>S;59:V>S +[2026-08-23 04:54:02,899] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>T;69:E>T +[2026-08-23 04:56:37,082] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTSKPASVAKGTEEVDKSRDKDV (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep001_2_20.npz +[2026-08-23 04:56:37,477] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 04:56:37,492] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-23 04:56:37,533] [INFO] [pseudo_labels.py:75] 伪标签回流: 46 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 368 条） +[2026-08-23 05:04:26,984] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.906366527080536, 298.3455320596695, 0.0) +[2026-08-23 05:05:39,685] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:05:40,137] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:S>T +[2026-08-23 05:08:57,646] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 331/400 (T=298K, U=1.162e8) +[2026-08-23 05:08:58,063] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>S +[2026-08-23 05:10:50,674] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=223K, U=1.041e8) +[2026-08-23 05:10:51,098] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:S>T +[2026-08-23 05:13:54,452] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=298K, U=1.001e8) +[2026-08-23 05:13:54,452] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['58:S>T'] +[2026-08-23 05:13:54,864] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:D>E;35:D>E;36:G>A +[2026-08-23 05:15:59,936] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=248K, U=1.026e8) +[2026-08-23 05:16:00,377] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:P>S;79:D>S;80:V>S +[2026-08-23 05:17:56,606] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=237K, U=1.053e8) +[2026-08-23 05:17:57,024] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>T +[2026-08-23 05:19:43,128] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=213K, U=1.067e8) +[2026-08-23 05:20:58,694] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.620221234858036, 322.10041415691376, 0.0) +[2026-08-23 05:22:11,991] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:22:12,427] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:T>P +[2026-08-23 05:24:05,931] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=248K, U=1.016e8) +[2026-08-23 05:24:06,357] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>S +[2026-08-23 05:25:59,977] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=243K, U=1.011e8) +[2026-08-23 05:26:00,393] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>S +[2026-08-23 05:28:01,679] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=261K, U=1.049e8) +[2026-08-23 05:28:01,680] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['59:V>S'] +[2026-08-23 05:28:02,087] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>S;79:D>S;80:V>S +[2026-08-23 05:30:09,872] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=270K, U=1.077e8) +[2026-08-23 05:30:09,874] [WARNING] [train_post.py:521] [restart-gate] Added 3 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['69:E>S', '79:D>S', '80:V>S'] +[2026-08-23 05:30:09,876] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:A>T;58:S>T +[2026-08-23 05:30:10,330] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>E +[2026-08-23 05:31:51,100] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=217K, U=1.028e8) +[2026-08-23 05:31:51,518] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:S>D +[2026-08-23 05:33:33,481] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=223K, U=1.062e8) +[2026-08-23 05:41:12,591] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-23 05:42:23,518] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:42:23,921] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>T +[2026-08-23 05:44:04,228] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.157e8) +[2026-08-23 05:44:04,316] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:T>V;58:S>T;59:V>S +[2026-08-23 05:44:04,927] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>S;70:E>S +[2026-08-23 05:45:42,333] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.071e8) +[2026-08-23 05:45:42,334] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['70:E>S'] +[2026-08-23 05:45:43,171] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>G +[2026-08-23 05:48:00,517] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 286/400 (T=320K, U=1.117e8) +[2026-08-23 05:48:03,152] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>S +[2026-08-23 05:50:08,590] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=269K, U=1.045e8) +[2026-08-23 05:50:08,591] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['69:E>S'] +[2026-08-23 05:50:09,147] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:S>P +[2026-08-23 05:51:49,918] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.017e8) +[2026-08-23 05:51:50,792] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:S>T;59:V>T +[2026-08-23 05:54:08,745] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep007_0_20.npz +[2026-08-23 05:54:08,745] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:V>S +[2026-08-23 05:54:09,105] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 05:54:09,115] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-23 05:54:09,160] [INFO] [pseudo_labels.py:75] 伪标签回流: 47 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 376 条） +[2026-08-23 06:00:31,929] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.12221962213516, 0.0) +[2026-08-23 06:01:43,321] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 06:01:43,321] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>S +[2026-08-23 06:01:43,779] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:T>E +[2026-08-23 06:03:56,239] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep008_0_20.npz +[2026-08-23 06:03:56,653] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:V>T;54:P>T +[2026-08-23 06:05:42,876] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.118e8) +[2026-08-23 06:05:43,276] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>T +[2026-08-23 06:07:53,948] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTTKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep008_1_20.npz +[2026-08-23 06:07:54,330] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:V>T +[2026-08-23 06:09:51,210] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=266K, U=1.015e8) +[2026-08-23 06:09:51,614] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:G>E +[2026-08-23 06:12:24,856] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 308/400 (T=329K, U=1.204e8) +[2026-08-23 06:12:25,193] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 06:12:25,207] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-23 06:12:25,288] [INFO] [pseudo_labels.py:75] 伪标签回流: 49 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 392 条） +[2026-08-23 06:18:50,264] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 291.5464742779732, 0.0) +[2026-08-23 06:20:02,669] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 06:20:03,105] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:T>D +[2026-08-23 06:22:08,673] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=248K, U=1.071e8) +[2026-08-23 06:22:09,093] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>T +[2026-08-23 06:23:45,287] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=203K, U=1.159e8) +[2026-08-23 06:23:45,288] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['60:S>T'] +[2026-08-23 06:23:45,681] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>T +[2026-08-23 06:25:24,318] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=213K, U=1.123e8) +[2026-08-23 06:25:24,735] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:T>S;61:K>S +[2026-08-23 06:26:55,226] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=198K, U=1.003e8) +[2026-08-23 06:26:55,653] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:D>S +[2026-08-23 06:29:00,927] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep009_0_20.npz +[2026-08-23 06:29:01,289] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 06:29:01,305] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-23 06:29:01,377] [INFO] [pseudo_labels.py:75] 伪标签回流: 50 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 400 条） +[2026-08-23 06:36:34,417] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.757104516029358, 305.59941202402115, 0.0) +[2026-08-23 06:37:50,073] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 06:37:50,510] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 06:39:59,486] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=257K, U=1.106e8) +[2026-08-23 06:39:59,910] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:T>S +[2026-08-23 06:41:50,903] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=227K, U=1.012e8) +[2026-08-23 06:41:50,904] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['59:T>S'] +[2026-08-23 06:41:51,343] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:G>S;52:R>E +[2026-08-23 06:43:16,343] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=203K, U=1.057e8) +[2026-08-23 06:43:16,756] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:G>E +[2026-08-23 06:45:28,795] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=255K, U=1.013e8) +[2026-08-23 06:45:29,253] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2822 +[2026-08-23 06:45:29,254] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=400 | wt=VAARVVVPTGVVTSTRAGGA | 9172s +[2026-08-23 06:45:29,711] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 06:49:11,004] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.73009991645813, 321.0799164175987, 0.0) +[2026-08-23 06:50:22,841] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 06:50:22,842] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:S>T +[2026-08-23 06:50:23,247] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:T>S +[2026-08-23 06:52:31,926] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=267K, U=1.133e8) +[2026-08-23 06:52:32,340] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:E>T +[2026-08-23 06:54:28,059] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=260K, U=1.194e8) +[2026-08-23 06:55:46,808] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-23 06:56:58,343] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 06:56:58,750] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:E>T +[2026-08-23 06:59:11,635] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=292K, U=1.005e8) +[2026-08-23 06:59:11,637] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['57:E>T'] +[2026-08-23 06:59:11,638] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:R>T;57:E>T +[2026-08-23 06:59:11,638] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:E>T +[2026-08-23 06:59:11,638] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 27:V>A;60:S>T +[2026-08-23 07:00:28,846] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.0286383628845215, 313.80843061208725, 0.0) +[2026-08-23 07:01:36,756] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 07:01:37,172] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:T>V +[2026-08-23 07:03:22,990] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=232K, U=1.189e8) +[2026-08-23 07:03:23,384] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:R>T +[2026-08-23 07:04:52,703] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=229K, U=1.016e8) +[2026-08-23 07:04:53,117] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:T>V +[2026-08-23 07:06:59,741] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=271K, U=1.033e8) +[2026-08-23 07:06:59,744] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['58:T>V'] +[2026-08-23 07:06:59,746] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:R>T;58:T>V;59:T>E +[2026-08-23 07:07:00,263] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 07:07:14,758] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/low/denovo174_s20.cif +[2026-08-23 07:07:14,766] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GATDEDGAGKTADKEAPRPVTAKVTPSDAP... n_res=80 +[2026-08-23 07:07:14,779] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-23 07:07:14,779] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-23 07:10:21,334] [INFO] [train_post.py:841] Quick-check passed: U=-1395483.6 kcal/mol, initiating dual-path exploration +[2026-08-23 07:13:25,646] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.243 +[2026-08-23 07:20:35,360] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 278.8041277527809, 0.0) +[2026-08-23 07:21:53,821] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 07:21:54,236] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>P +[2026-08-23 07:23:58,670] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=212K, U=1.088e8) +[2026-08-23 07:23:59,083] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:G>P;10:K>P +[2026-08-23 07:25:24,305] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=175K, U=1.149e8) +[2026-08-23 07:25:24,957] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>P;4:D>P +[2026-08-23 07:27:22,956] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=211K, U=1.061e8) +[2026-08-23 07:27:23,423] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:D>P +[2026-08-23 07:29:45,279] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=217K, U=1.122e8) +[2026-08-23 07:29:45,280] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:D>P'] +[2026-08-23 07:29:45,712] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:E>P +[2026-08-23 07:31:20,157] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.049e8) +[2026-08-23 07:31:20,573] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:P>E +[2026-08-23 07:33:08,074] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.045e8) +[2026-08-23 07:33:08,094] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=GATDEDGAGKTADKEAPRPV | 1363s +[2026-08-23 07:33:09,714] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 07:34:35,518] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.5161333084106445, 271.6868949532509, 0.0) +[2026-08-23 07:35:58,919] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 07:35:59,346] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:D>E +[2026-08-23 07:38:11,905] [INFO] [train_post.py:710] Survivor mutant: GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo174_s20_ep001_0_20.npz +[2026-08-23 07:38:12,320] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:D>P +[2026-08-23 07:40:17,427] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=230K, U=1.125e8) +[2026-08-23 07:40:17,833] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:A>P;9:G>P;10:K>P +[2026-08-23 07:42:00,401] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=187K, U=1.189e8) +[2026-08-23 07:42:00,402] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['10:K>P', '9:G>P'] +[2026-08-23 07:42:00,813] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:A>P +[2026-08-23 07:43:49,148] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=206K, U=1.080e8) +[2026-08-23 07:43:49,150] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:D>P +[2026-08-23 07:43:49,588] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:E>P +[2026-08-23 07:45:29,591] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=199K, U=1.021e8) +[2026-08-23 07:45:29,592] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['5:E>P'] +[2026-08-23 07:45:30,019] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>P +[2026-08-23 07:47:14,675] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=188K, U=1.019e8) +[2026-08-23 07:47:14,675] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['71:E>P'] +[2026-08-23 07:47:15,101] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>G;76:T>P;77:G>P +[2026-08-23 07:49:16,791] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=204K, U=1.017e8) +[2026-08-23 07:49:17,186] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 07:49:17,208] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATEEDGAGKTADKEAPRPV... (n_res=80) +[2026-08-23 07:49:17,477] [INFO] [pseudo_labels.py:75] 伪标签回流: 51 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 408 条） +[2026-08-23 07:56:19,604] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 268.65302938222885, 0.0) +[2026-08-23 07:57:38,217] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 07:57:38,663] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:R>E +[2026-08-23 07:59:56,685] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 244/400 (T=238K, U=1.102e8) +[2026-08-23 07:59:57,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:D>P;7:G>P +[2026-08-23 08:01:49,964] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=199K, U=1.072e8) +[2026-08-23 08:01:49,964] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['6:D>P'] +[2026-08-23 08:01:49,965] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:A>P;9:G>P;10:K>P +[2026-08-23 08:01:50,414] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:A>G +[2026-08-23 08:03:39,091] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=201K, U=1.022e8) +[2026-08-23 08:03:39,092] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:A>P;10:K>P +[2026-08-23 08:03:39,535] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>P;4:E>P;50:S>P +[2026-08-23 08:05:30,133] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=195K, U=1.006e8) +[2026-08-23 08:05:30,133] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['3:T>P'] +[2026-08-23 08:05:30,603] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:A>P +[2026-08-23 08:07:59,950] [INFO] [train_post.py:710] Survivor mutant: GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT (steps=20, Q=0.71, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo174_s20_ep002_0_20.npz +[2026-08-23 08:08:00,330] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 08:08:00,350] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATEEDGAGKTADKEAPRPV... (n_res=80) +[2026-08-23 08:08:00,399] [INFO] [pseudo_labels.py:75] 伪标签回流: 52 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 416 条） +[2026-08-23 08:15:01,202] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 261.1703714132309, 0.0) +[2026-08-23 08:16:19,935] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 08:16:20,362] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:R>P +[2026-08-23 08:18:13,389] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=200K, U=1.037e8) +[2026-08-23 08:18:13,813] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:R>P +[2026-08-23 08:20:54,598] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=229K, U=1.022e8) +[2026-08-23 08:20:54,599] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:D>P;7:G>P +[2026-08-23 08:20:55,024] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:D>P +[2026-08-23 08:22:48,230] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=195K, U=1.000e8) +[2026-08-23 08:22:48,787] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:E>G +[2026-08-23 08:25:17,567] [INFO] [train_post.py:710] Survivor mutant: GATGEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo174_s20_ep003_0_20.npz +[2026-08-23 08:25:18,102] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:E>P +[2026-08-23 08:27:06,028] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=202K, U=1.200e8) +[2026-08-23 08:27:06,029] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>P;3:T>P;68:V>G +[2026-08-23 08:27:06,403] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 08:27:06,419] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATGEDGAGKTADKEAPRPV... (n_res=80) +[2026-08-23 08:27:06,748] [INFO] [pseudo_labels.py:75] 伪标签回流: 53 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 424 条） +[2026-08-23 08:35:43,322] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 291.7578363418579, 0.0) +[2026-08-23 08:37:00,765] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 08:37:01,195] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>P +[2026-08-23 08:38:52,772] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=224K, U=1.004e8) +[2026-08-23 08:38:53,180] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:S>P;58:R>P +[2026-08-23 08:40:54,669] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=224K, U=1.049e8) +[2026-08-23 08:40:54,669] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['50:S>P', '58:R>P'] +[2026-08-23 08:40:55,137] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>P +[2026-08-23 08:42:26,530] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=196K, U=1.022e8) +[2026-08-23 08:42:26,531] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:G>P'] +[2026-08-23 08:42:26,983] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:P>G +[2026-08-23 08:44:43,577] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=240K, U=1.027e8) +[2026-08-23 08:44:43,578] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:E>P +[2026-08-23 08:44:50,773] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 279.31652665138245, 0.0) +[2026-08-23 08:46:10,102] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 08:46:10,518] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>E +[2026-08-23 08:48:01,699] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=207K, U=1.007e8) +[2026-08-23 08:48:01,700] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>P +[2026-08-23 08:48:02,136] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:V>G +[2026-08-23 08:49:39,218] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=188K, U=1.053e8) +[2026-08-23 08:49:39,657] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>E;6:D>E +[2026-08-23 08:51:57,384] [INFO] [train_post.py:710] Survivor mutant: GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo174_s20_ep005_0_20.npz +[2026-08-23 08:51:57,769] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 08:51:57,791] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATEEEGAGKTADKEAPRPV... (n_res=80) +[2026-08-23 08:51:57,869] [INFO] [pseudo_labels.py:75] 伪标签回流: 54 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 432 条） +[2026-08-23 09:00:39,150] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.475434064865112, 261.73105812072754, 0.0) +[2026-08-23 09:01:58,273] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:01:58,661] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>G +[2026-08-23 09:04:21,512] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=218K, U=1.080e8) +[2026-08-23 09:04:21,919] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>G +[2026-08-23 09:06:20,747] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=223K, U=1.258e8) +[2026-08-23 09:06:21,228] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>G +[2026-08-23 09:08:52,056] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=211K, U=1.064e8) +[2026-08-23 09:08:52,069] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['2:A>G'] +[2026-08-23 09:08:52,482] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>G +[2026-08-23 09:10:57,747] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=221K, U=1.040e8) +[2026-08-23 09:10:57,748] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['3:T>G'] +[2026-08-23 09:15:13,739] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-23 09:16:36,436] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:16:36,892] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:E>P +[2026-08-23 09:18:46,732] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=221K, U=1.101e8) +[2026-08-23 09:18:47,120] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>E +[2026-08-23 09:20:27,723] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.092e8) +[2026-08-23 09:20:28,116] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:S>E +[2026-08-23 09:21:57,569] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=180K, U=1.158e8) +[2026-08-23 09:21:57,570] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:T>G;71:E>P;72:R>P +[2026-08-23 09:22:05,595] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-23 09:23:20,636] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:23:21,034] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:S>E +[2026-08-23 09:25:05,358] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=197K, U=1.045e8) +[2026-08-23 09:25:05,359] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['48:S>E'] +[2026-08-23 09:25:05,376] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G;3:T>G +[2026-08-23 09:25:05,792] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:R>E +[2026-08-23 09:27:12,478] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.099e8) +[2026-08-23 09:27:12,479] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G;41:A>G +[2026-08-23 09:31:14,533] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-23 09:32:32,362] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:32:32,362] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G;3:T>G +[2026-08-23 09:32:32,362] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:S>E +[2026-08-23 09:32:32,806] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:V>E +[2026-08-23 09:34:34,692] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.135e8) +[2026-08-23 09:34:34,705] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=360 | wt=GATEEEGAGKTADKEAPRPV | 8650s +[2026-08-23 09:34:35,754] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 09:35:57,206] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.648197650909424, 260.0, 0.0) +[2026-08-23 09:37:14,377] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:37:14,379] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G;61:R>P +[2026-08-23 09:37:14,380] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:T>G +[2026-08-23 09:37:14,805] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:T>E +[2026-08-23 09:39:24,799] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=219K, U=1.042e8) +[2026-08-23 09:40:45,092] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-23 09:42:01,867] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:42:01,868] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G +[2026-08-23 09:42:02,294] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:T>E +[2026-08-23 09:43:46,545] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=186K, U=1.023e8) +[2026-08-23 09:43:46,546] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['55:T>E'] +[2026-08-23 09:43:46,984] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:S>E +[2026-08-23 09:45:57,213] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=207K, U=1.027e8) +[2026-08-23 09:47:19,585] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-23 09:48:37,807] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:48:37,808] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G +[2026-08-23 09:48:38,224] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>E +[2026-08-23 09:50:32,117] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=190K, U=1.014e8) +[2026-08-23 09:50:32,603] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>P +[2026-08-23 09:52:14,941] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=184K, U=1.009e8) +[2026-08-23 09:52:15,365] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:S>E +[2026-08-23 09:54:27,920] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=217K, U=1.008e8) +[2026-08-23 09:54:27,921] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['56:S>E'] +[2026-08-23 09:54:28,378] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:T>G +[2026-08-23 09:56:26,877] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.199e8) +[2026-08-23 09:57:54,284] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.0813894271850586, 260.0, 0.0) +[2026-08-23 09:59:10,281] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:59:10,283] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:S>E +[2026-08-23 09:59:10,283] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:S>E +[2026-08-23 09:59:10,283] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:S>E;57:P>E +[2026-08-23 09:59:11,369] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 10:00:05,864] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/low/denovo20_s20.cif +[2026-08-23 10:00:05,871] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GKDSVTDSKRKSGAVPKAARSPDKPPRVPS... n_res=80 +[2026-08-23 10:00:05,899] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True +[2026-08-23 10:00:05,900] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True +[2026-08-23 10:02:50,683] [INFO] [train_post.py:841] Quick-check passed: U=-1369126.0 kcal/mol, initiating dual-path exploration +[2026-08-23 10:05:51,999] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.226 diff --git a/soup/screen/mmifs/denovo0_s20.cif b/soup/screen/mmifs/denovo0_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..58128baaa99f1ae890ccda6a5aaec8517839aa6b --- /dev/null +++ b/soup/screen/mmifs/denovo0_s20.cif @@ -0,0 +1,597 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 10 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 11 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 12 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 13 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 14 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 15 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 16 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 21 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 22 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 23 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 24 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 25 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 43 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 44 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 45 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 46 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 51 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 52 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 53 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 54 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 55 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 56 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 57 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 58 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 59 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 60 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 61 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 62 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 63 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 64 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 69 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 70 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 71 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 72 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 77 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 78 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 79 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 80 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 81 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 86 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 87 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 88 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 89 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 90 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 95 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 96 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 97 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 98 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 99 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 104 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 105 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 106 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 111 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 112 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 113 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 122 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 123 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 124 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 125 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 130 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 131 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 132 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 133 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 134 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 139 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 140 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 141 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 146 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 147 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 152 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 153 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 154 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 155 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 156 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 157 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 158 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 163 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 164 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 165 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 170 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 171 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 172 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 173 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 174 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 175 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 176 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 181 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 186 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 187 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 192 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 193 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 194 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 195 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 196 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 197 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 198 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 199 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 200 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 201 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 202 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 207 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 208 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 209 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 210 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 211 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 212 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 213 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 214 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 215 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 216 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 217 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 218 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 219 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 220 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 221 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 222 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 223 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 224 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 225 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 226 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 227 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 228 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 229 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 230 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 231 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 232 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 233 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 234 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 235 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 236 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 237 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 238 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 239 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 240 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 241 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 242 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 243 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 244 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 245 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 246 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 247 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 248 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 249 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 250 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 251 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 252 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 253 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 254 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 255 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 256 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 257 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 258 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 259 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 260 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 261 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 262 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 263 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 264 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 265 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 266 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 267 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 268 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 269 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 270 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 271 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 272 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 273 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 274 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 275 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 276 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 277 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 282 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 283 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 284 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 289 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 290 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 291 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 296 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 297 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 302 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 303 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 304 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 305 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 306 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 311 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 312 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 317 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 318 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 319 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 320 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 321 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 322 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 323 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 324 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 325 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 326 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 327 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 328 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 329 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 330 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 335 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 336 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 337 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 342 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 343 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 344 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 349 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 350 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 351 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 352 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 353 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 354 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 355 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 360 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 361 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 362 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 363 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 364 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 365 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 366 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 367 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 368 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 369 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 370 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 371 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 372 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 373 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 374 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 375 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 376 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 377 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 378 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 379 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 380 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 381 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 382 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 383 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 384 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 385 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 386 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 387 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 392 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 393 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 394 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 399 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 400 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 401 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 402 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 403 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 404 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 405 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 406 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 407 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 408 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 409 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 410 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 411 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 412 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 413 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 414 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 415 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 416 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 421 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 422 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 423 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 424 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 425 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 426 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 427 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 428 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 429 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 430 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 431 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 432 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 433 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 434 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 435 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 436 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 437 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 438 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 439 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 440 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 441 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 442 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 443 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 444 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 445 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 446 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 447 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 452 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 453 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 454 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 455 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 456 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 457 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 458 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 459 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 460 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 461 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 462 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 463 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 464 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 465 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 466 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 467 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 468 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 473 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 474 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 475 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 476 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 477 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 478 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 479 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 480 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 481 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 482 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 483 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 484 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 485 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 486 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 487 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 488 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 489 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 490 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 491 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 492 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 493 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 498 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 499 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 500 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 505 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 506 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 511 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 512 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 513 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 514 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 515 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 516 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 517 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 518 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 519 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 520 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 521 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 522 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 523 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 524 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 525 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 526 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 527 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 528 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 529 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 530 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 531 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 532 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 533 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 534 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 535 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 536 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 537 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 538 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 539 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 540 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 541 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 542 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 543 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 544 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 545 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 546 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 547 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 548 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 549 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 550 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 555 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 556 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 557 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 558 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 559 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 560 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 561 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 562 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 563 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 564 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 565 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 566 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 567 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 568 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 569 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 570 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 571 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 572 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 573 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 574 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 575 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 576 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 577 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 578 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 579 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 580 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 581 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo100_s20.cif b/soup/screen/mmifs/denovo100_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..7a5f3bb46ed31254138ae89eb1771442f79e7abd --- /dev/null +++ b/soup/screen/mmifs/denovo100_s20.cif @@ -0,0 +1,586 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 24 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 25 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 26 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 27 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 28 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 41 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 42 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 43 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 44 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 45 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 46 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 47 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 48 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 49 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 50 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 51 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 56 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 57 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 58 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 59 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 60 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 61 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 62 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 63 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 64 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 65 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 66 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 67 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 68 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 69 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 70 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 71 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 72 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 73 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 74 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 75 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 76 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 77 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 78 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 79 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 80 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 81 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 82 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 83 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 84 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 85 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 86 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 87 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 88 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 89 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 90 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 91 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 92 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 93 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 94 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 95 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 96 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 97 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 98 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 99 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 100 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 101 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 102 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 103 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 104 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 105 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 106 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 107 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 108 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 109 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 110 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 111 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 112 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 113 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 114 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 115 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 116 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 117 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 118 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 119 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 120 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 121 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 122 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 123 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 124 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 125 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 126 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 127 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 128 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 129 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 130 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 131 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 132 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 133 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 134 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 135 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 136 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 137 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 138 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 139 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 140 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 141 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 142 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 143 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 144 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 145 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 146 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 147 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 148 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 149 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 150 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 151 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 152 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 153 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 154 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 155 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 156 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 157 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 158 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 159 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 160 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 161 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 162 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 163 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 164 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 165 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 166 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 167 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 168 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 169 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 170 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 171 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 172 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 173 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 174 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 175 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 176 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 177 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 178 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 179 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 180 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 181 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 182 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 183 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 184 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 185 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 186 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 187 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 188 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 189 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 190 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 191 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 192 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 193 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 194 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 195 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 196 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 197 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 198 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 199 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 200 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 201 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 202 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 203 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 204 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 205 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 206 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 207 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 208 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 209 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 210 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 215 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 216 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 217 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 222 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 223 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 224 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 225 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 226 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 231 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 232 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 233 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 234 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 235 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 236 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 237 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 238 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 239 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 240 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 241 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 242 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 243 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 244 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 245 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 246 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 247 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 248 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 249 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 250 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 251 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 252 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 253 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 254 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 255 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 256 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 257 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 258 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 259 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 260 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 261 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 262 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 263 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 264 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 265 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 266 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 267 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 268 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 269 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 270 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 271 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 272 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 273 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 274 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 275 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 276 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 277 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 278 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 279 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 280 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 281 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 282 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 283 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 284 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 285 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 290 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 291 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 292 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 293 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 294 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 295 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 296 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 297 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 298 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 299 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 300 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 301 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 302 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 303 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 304 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 305 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 306 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 307 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 308 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 309 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 310 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 311 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 312 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 313 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 314 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 315 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 316 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 317 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 318 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 319 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 320 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 321 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 322 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 323 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 324 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 325 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 326 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 327 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 328 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 329 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 330 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 331 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 332 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 333 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 334 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 335 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 336 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 337 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 338 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 339 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 340 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 341 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 342 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 343 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 344 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 345 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 346 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 347 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 348 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 349 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 350 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 351 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 356 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 357 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 358 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 359 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 360 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 361 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 362 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 363 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 364 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 365 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 366 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 367 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 368 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 369 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 370 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 371 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 372 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 373 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 374 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 375 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 376 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 377 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 378 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 379 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 380 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 381 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 382 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 387 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 388 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 389 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 390 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 391 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 392 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 393 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 394 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 395 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 396 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 397 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 398 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 399 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 400 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 401 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 402 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 403 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 404 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 405 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 406 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 407 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 408 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 409 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 410 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 411 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 412 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 417 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 418 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 419 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 420 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 421 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 422 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 423 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 424 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 425 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 426 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 427 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 428 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 429 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 430 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 431 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 432 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 433 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 434 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 435 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 436 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 437 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 438 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 439 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 440 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 441 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 442 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 443 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 444 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 445 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 446 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 451 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 452 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 457 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 458 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 463 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 464 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 465 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 466 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 467 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 468 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 469 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 470 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 471 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 472 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 473 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 474 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 475 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 476 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 477 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 478 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 479 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 480 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 481 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 482 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 483 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 484 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 485 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 486 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 487 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 488 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 489 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 490 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 491 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 492 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 493 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 494 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 495 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 496 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 497 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 498 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 499 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 500 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 501 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 502 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 503 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 504 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 509 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 510 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 511 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 512 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 517 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 518 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 519 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 524 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 525 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 526 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 527 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 528 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 529 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 530 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 531 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 532 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 533 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 534 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 535 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 536 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 537 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 538 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 539 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 540 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 541 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 542 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 543 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 544 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 545 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 546 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 547 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 548 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 549 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 550 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 551 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 552 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 553 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 554 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 555 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 556 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 557 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 558 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 559 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 560 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 561 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 562 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 563 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 564 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 565 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 566 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 567 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 568 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 569 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 570 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo101_s20.cif b/soup/screen/mmifs/denovo101_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ceb75f178e22000babe6aef5fdf3b4e9865abed9 --- /dev/null +++ b/soup/screen/mmifs/denovo101_s20.cif @@ -0,0 +1,566 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 17 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 18 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 19 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 24 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 25 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 26 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 31 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 32 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 33 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 34 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 35 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 36 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 37 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 42 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 47 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 48 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 53 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 54 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 59 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 60 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 61 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 66 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 67 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 68 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 73 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 74 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 75 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 76 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 77 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 82 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 91 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 92 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 93 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 94 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 99 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 100 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 101 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 102 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 103 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 108 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 109 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 110 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 115 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 116 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 117 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 118 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 119 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 124 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 125 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 126 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 135 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 136 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 137 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 138 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 139 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 140 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 141 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 150 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 151 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 152 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 153 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 154 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 155 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 156 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 161 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 162 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 163 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 168 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 169 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 170 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 171 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 172 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 181 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 182 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 183 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 188 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 189 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 190 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 191 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 196 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 197 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 198 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 203 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 204 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 205 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 206 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 211 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 212 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 213 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 214 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 223 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 224 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 229 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 230 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 231 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 232 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 233 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 234 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 235 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 236 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 237 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 242 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 243 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 244 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 245 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 246 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 247 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 248 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 253 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 254 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 255 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 260 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 261 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 262 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 263 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 264 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 265 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 266 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 267 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 268 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 269 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 274 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 275 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 276 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 281 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 282 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 283 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 284 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 285 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 286 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 287 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 288 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 289 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 294 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 295 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 296 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 297 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 298 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 303 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 308 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 309 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 310 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 311 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 312 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 313 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 314 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 315 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 316 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 317 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 318 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 319 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 320 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 321 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 322 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 323 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 324 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 329 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 330 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 331 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 332 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 333 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 334 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 335 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 336 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 337 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 338 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 339 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 340 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 341 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 342 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 343 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 344 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 345 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 346 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 347 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 348 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 349 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 350 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 351 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 352 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 353 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 354 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 355 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 356 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 357 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 358 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 359 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 360 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 361 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 362 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 363 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 364 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 365 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 366 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 371 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 372 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 373 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 374 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 375 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 380 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 381 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 382 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 383 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 384 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 385 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 386 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 387 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 392 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 393 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 394 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 395 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 396 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 397 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 398 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 399 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 400 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 401 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 402 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 403 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 404 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 405 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 406 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 407 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 412 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 413 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 414 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 415 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 416 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 417 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 418 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 419 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 420 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 421 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 422 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 423 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 424 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 425 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 426 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 427 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 428 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 429 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 430 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 431 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 432 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 437 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 438 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 439 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 444 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 445 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 446 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 447 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 448 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 449 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 450 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 451 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 452 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 453 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 454 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 455 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 456 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 457 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 458 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 459 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 460 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 461 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 462 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 463 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 464 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 465 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 466 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 467 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 468 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 469 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 470 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 475 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 476 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 477 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 478 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 479 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 480 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 481 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 482 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 483 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 484 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 485 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 486 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 487 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 488 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 489 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 490 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 491 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 492 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 493 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 494 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 495 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 496 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 497 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 498 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 499 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 500 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 501 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 502 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 503 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 504 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 505 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 506 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 507 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 508 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 509 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 510 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 511 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 512 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 513 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 514 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 515 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 516 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 517 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 518 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 519 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 520 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 521 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 522 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 523 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 524 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 525 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 526 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 527 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 528 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 529 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 530 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 531 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 532 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 533 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 534 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 535 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 536 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 537 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 538 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 539 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 540 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 541 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 542 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 543 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 544 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 545 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 546 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 547 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 548 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 549 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 550 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo102_s20.cif b/soup/screen/mmifs/denovo102_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b3d573a0d10080f901c56f7ae7769345714fad28 --- /dev/null +++ b/soup/screen/mmifs/denovo102_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 18 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 19 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 20 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 21 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 22 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 27 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 28 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 29 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 34 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 35 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 36 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 37 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 38 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 39 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 40 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 45 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 46 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 47 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 52 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 53 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 54 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 59 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 60 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 61 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 62 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 63 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 68 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 69 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 70 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 71 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 72 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 81 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 82 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 83 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 84 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 85 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 90 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 91 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 96 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 97 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 98 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 99 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 100 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 105 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 106 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 107 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 108 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 109 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 110 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 111 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 116 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 117 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 118 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 123 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 124 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 125 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 130 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 131 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 132 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 133 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 134 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 139 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 140 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 141 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 142 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 143 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 144 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 145 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 146 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 147 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 152 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 153 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 154 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 159 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 160 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 161 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 166 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 167 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 168 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 177 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 178 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 179 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 180 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 181 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 182 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 183 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 184 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 189 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 194 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 195 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 196 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 197 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 198 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 203 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 204 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 205 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 210 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 211 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 212 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 213 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 214 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 219 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 220 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 221 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 226 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 227 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 228 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 233 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 234 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 235 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 240 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 241 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 242 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 243 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 244 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 245 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 246 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 247 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 248 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 249 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 250 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 251 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 252 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 253 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 254 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 255 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 260 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 261 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 262 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 263 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 264 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 269 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 274 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 275 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 276 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 277 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 278 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 279 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 280 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 285 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 286 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 287 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 292 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 293 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 294 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 295 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 296 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 297 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 298 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 303 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 304 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 305 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 306 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 307 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 308 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 309 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 314 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 315 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 316 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 317 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 318 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 319 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 320 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 321 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 322 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 323 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 324 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 325 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 326 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 327 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 328 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 329 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 330 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 331 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 332 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 333 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 334 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 335 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 336 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 337 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 338 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 339 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 340 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 341 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 342 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 343 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 344 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 345 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 346 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 347 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 348 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 349 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 350 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 351 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 352 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 353 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 354 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 355 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 360 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 361 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 362 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 375 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 376 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 377 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 378 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 379 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 380 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 381 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 386 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 387 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 388 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 389 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 390 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 391 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 392 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 393 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 394 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 395 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 400 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 401 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 402 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 403 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 404 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 405 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 406 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 411 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 412 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 413 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 414 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 415 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 416 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 417 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 418 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 419 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 420 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 421 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 422 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 427 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 428 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 429 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 430 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 431 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 432 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 433 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 434 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 435 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 436 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 437 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 438 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 439 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 440 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 441 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 442 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 443 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 444 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 445 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 450 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 451 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 452 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 453 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 454 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 459 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 460 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 461 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 466 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 467 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 468 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 473 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 474 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 475 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 476 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 477 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 478 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 479 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 480 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 481 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 482 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 483 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 484 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 485 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 486 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 487 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 488 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 489 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 494 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 495 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 496 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 497 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 498 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 499 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 500 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 501 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 502 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 515 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 516 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 517 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 518 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 519 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 524 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 525 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 526 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 527 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 528 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 533 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 534 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 535 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 536 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 537 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 538 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 539 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 540 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 541 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 542 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 543 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 548 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 549 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 550 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 551 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 552 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 553 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 554 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 555 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 556 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 557 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 558 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 559 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 564 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 565 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 566 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 567 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 568 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 569 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 570 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 575 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 576 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 577 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 581 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 582 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 583 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 584 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 585 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo103_s20.cif b/soup/screen/mmifs/denovo103_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..93d78c1ad308274b598f401fe2b18a4be5e12fec --- /dev/null +++ b/soup/screen/mmifs/denovo103_s20.cif @@ -0,0 +1,583 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 11 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 12 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 13 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 14 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 15 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 20 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 21 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 22 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 23 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 28 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 29 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 30 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 31 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 32 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 33 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 34 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 39 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 40 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 41 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 42 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 47 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 48 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 49 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 50 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 51 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 52 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 53 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 54 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 55 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 56 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 57 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 58 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 59 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 64 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 65 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 66 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 71 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 72 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 73 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 74 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 75 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 76 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 77 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 78 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 79 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 80 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 81 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 82 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 83 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 84 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 89 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 90 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 91 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 92 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 93 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 94 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 95 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 96 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 97 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 98 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 99 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 100 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 101 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 102 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 103 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 104 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 105 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 106 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 107 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 112 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 113 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 114 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 115 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 116 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 117 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 118 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 119 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 120 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 121 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 122 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 123 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 124 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 125 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 126 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 127 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 128 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 129 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 130 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 131 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 132 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 133 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 134 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 139 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 140 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 141 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 142 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 143 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 144 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 145 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 146 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 147 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 148 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 149 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 150 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 151 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 152 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 157 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 158 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 159 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 160 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 161 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 162 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 163 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 164 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 169 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 170 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 171 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 176 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 177 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 178 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 179 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 184 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 185 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 186 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 187 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 188 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 189 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 190 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 191 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 192 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 193 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 194 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 195 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 196 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 197 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 198 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 199 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 200 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 205 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 206 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 207 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 212 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 217 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 222 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 223 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 224 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 225 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 226 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 227 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 228 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 229 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 230 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 231 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 232 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 233 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 234 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 235 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 236 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 237 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 238 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 239 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 240 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 241 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 242 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 243 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 244 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 245 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 246 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 247 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 248 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 249 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 250 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 251 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 252 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 253 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 254 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 255 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 256 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 257 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 258 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 259 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 260 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 261 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 262 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 263 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 264 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 265 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 266 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 267 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 268 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 269 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 270 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 271 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 272 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 273 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 274 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 275 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 276 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 277 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 278 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 279 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 280 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 281 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 282 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 283 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 284 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 285 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 290 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 291 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 292 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 293 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 294 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 295 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 296 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 297 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 298 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 299 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 300 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 301 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 302 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 303 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 304 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 305 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 310 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 311 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 312 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 313 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 314 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 315 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 316 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 317 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 318 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 319 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 320 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 321 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 322 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 323 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 324 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 325 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 326 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 327 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 328 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 329 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 330 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 331 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 332 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 333 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 334 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 335 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 336 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 337 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 338 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 339 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 340 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 341 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 342 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 343 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 344 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 345 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 346 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 347 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 348 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 349 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 350 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 351 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 352 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 353 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 354 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 355 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 356 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 357 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 358 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 359 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 360 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 361 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 362 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 363 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 364 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 365 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 366 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 371 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 372 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 373 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 374 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 375 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 380 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 381 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 382 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 383 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 384 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 385 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 386 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 387 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 388 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 389 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 390 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 391 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 392 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 393 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 394 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 395 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 396 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 397 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 398 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 399 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 404 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 405 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 406 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 407 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 408 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 409 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 410 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 411 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 412 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 413 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 414 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 415 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 416 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 417 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 418 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 419 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 420 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 421 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 422 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 423 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 424 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 425 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 426 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 431 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 432 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 433 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 434 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 435 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 436 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 437 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 438 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 439 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 440 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 441 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 442 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 447 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 448 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 449 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 450 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 451 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 452 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 453 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 454 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 455 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 456 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 457 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 458 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 459 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 460 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 461 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 462 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 463 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 464 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 465 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 466 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 467 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 468 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 469 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 470 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 471 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 472 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 473 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 474 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 475 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 476 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 477 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 478 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 479 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 480 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 481 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 482 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 483 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 484 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 485 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 486 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 487 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 492 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 493 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 494 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 495 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 496 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 497 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 498 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 503 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 504 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 505 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 506 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 507 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 512 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 513 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 514 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 515 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 516 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 517 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 518 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 519 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 520 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 521 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 522 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 523 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 524 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 525 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 526 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 527 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 528 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 529 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 530 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 531 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 532 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 533 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 534 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 535 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 536 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 537 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 538 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 539 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 540 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 541 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 542 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 543 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 544 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 545 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 546 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 547 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 552 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 553 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 554 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 555 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 556 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 557 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 558 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 559 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 560 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 561 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 562 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 563 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 564 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 565 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 566 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 567 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo104_s20.cif b/soup/screen/mmifs/denovo104_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f12f7ed10e701b6cb983d814b986c6ec37a0b707 --- /dev/null +++ b/soup/screen/mmifs/denovo104_s20.cif @@ -0,0 +1,609 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 15 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 16 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 17 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 18 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 19 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 20 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 21 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 26 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 31 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 32 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 33 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 34 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 39 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 40 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 41 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 42 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 43 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 48 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 49 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 50 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 51 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 56 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 57 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 58 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 59 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 64 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 69 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 70 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 75 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 80 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 81 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 82 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 87 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 88 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 89 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 94 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 95 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 96 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 97 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 98 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 103 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 104 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 105 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 106 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 111 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 112 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 117 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 118 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 119 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 120 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 121 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 126 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 127 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 128 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 133 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 134 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 135 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 136 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 137 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 142 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 143 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 144 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 149 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 150 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 151 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 152 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 153 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 158 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 159 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 160 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 161 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 166 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 167 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 168 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 169 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 170 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 171 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 172 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 173 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 174 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 175 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 176 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 177 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 178 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 179 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 180 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 181 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 186 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 187 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 192 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 193 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 194 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 195 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 196 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 197 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 198 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 199 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 200 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 201 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 202 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 203 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 204 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 205 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 206 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 207 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 208 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 209 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 214 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 215 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 216 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 217 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 218 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 219 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 220 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 221 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 222 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 223 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 232 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 233 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 234 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 235 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 240 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 241 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 242 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 247 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 248 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 249 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 250 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 251 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 260 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 261 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 262 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 263 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 264 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 269 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 270 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 271 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 272 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 273 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 282 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 283 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 284 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 289 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 290 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 291 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 296 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 297 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 298 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 303 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 304 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 305 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 306 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 307 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 312 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 313 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 314 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 315 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 316 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 317 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 318 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 319 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 320 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 321 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 330 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 331 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 332 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 333 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 334 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 335 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 336 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 337 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 338 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 339 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 340 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 341 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 342 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 343 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 344 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 345 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 350 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 351 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 352 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 353 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 354 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 355 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 360 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 361 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 362 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 363 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 368 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 369 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 370 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 375 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 376 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 377 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 378 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 379 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 380 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 381 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 382 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 383 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 384 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 385 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 386 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 387 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 388 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 389 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 390 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 391 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 392 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 393 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 394 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 395 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 396 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 397 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 398 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 399 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 400 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 401 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 406 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 407 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 408 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 409 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 410 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 411 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 412 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 417 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 418 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 419 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 420 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 425 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 426 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 435 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 436 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 437 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 438 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 439 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 440 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 441 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 442 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 443 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 444 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 445 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 446 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 447 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 448 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 449 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 450 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 451 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 452 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 453 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 454 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 455 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 456 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 457 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 458 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 459 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 460 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 461 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 462 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 463 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 464 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 465 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 466 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 467 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 468 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 469 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 470 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 471 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 472 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 473 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 474 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 475 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 476 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 477 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 478 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 479 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 480 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 485 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 486 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 487 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 492 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 493 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 494 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 499 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 500 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 501 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 502 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 503 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 504 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 505 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 506 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 507 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 508 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 509 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 514 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 515 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 516 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 517 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 518 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 523 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 524 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 525 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 526 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 527 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 528 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 529 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 530 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 531 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 532 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 533 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 534 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 535 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 536 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 537 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 538 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 539 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 540 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 541 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 542 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 543 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 548 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 549 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 550 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 551 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 552 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 553 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 554 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 555 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 556 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 557 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 558 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 559 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 560 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 561 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 562 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 563 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 564 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 565 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 566 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 567 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 568 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 569 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 570 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 571 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 572 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 573 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 574 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 575 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 576 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 577 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 578 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 579 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 580 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 581 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 582 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 583 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 584 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 585 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 586 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 587 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 588 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 589 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 590 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 591 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 592 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 593 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo105_s20.cif b/soup/screen/mmifs/denovo105_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5681302d818f44ace75faa6f9117ac56a7e88855 --- /dev/null +++ b/soup/screen/mmifs/denovo105_s20.cif @@ -0,0 +1,606 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 20 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 21 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 33 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 34 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 39 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 40 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 41 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 46 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 47 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 48 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 49 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 50 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 51 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 52 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 53 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 54 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 55 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 56 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 57 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 58 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 59 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 60 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 61 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 62 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 63 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 64 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 65 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 66 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 67 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 68 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 73 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 74 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 75 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 76 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 77 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 78 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 79 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 84 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 85 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 86 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 87 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 88 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 93 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 98 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 99 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 100 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 101 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 106 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 107 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 108 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 109 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 110 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 115 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 116 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 117 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 118 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 119 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 120 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 121 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 126 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 127 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 128 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 129 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 130 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 135 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 140 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 141 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 142 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 147 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 148 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 149 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 150 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 151 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 156 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 157 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 158 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 159 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 160 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 161 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 162 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 167 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 168 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 169 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 170 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 171 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 172 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 173 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 174 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 175 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 176 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 181 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 182 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 183 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 184 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 185 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 186 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 187 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 192 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 193 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 194 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 195 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 196 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 197 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 198 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 203 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 204 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 205 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 206 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 207 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 208 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 209 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 210 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 211 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 212 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 213 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 214 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 215 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 216 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 217 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 218 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 219 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 220 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 221 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 222 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 223 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 224 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 225 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 226 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 227 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 228 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 229 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 230 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 231 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 232 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 233 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 234 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 235 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 236 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 237 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 238 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 239 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 240 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 241 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 242 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 243 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 244 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 245 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 246 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 247 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 248 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 249 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 250 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 251 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 252 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 253 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 254 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 259 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 260 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 261 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 262 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 263 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 264 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 265 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 266 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 267 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 268 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 269 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 270 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 271 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 272 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 273 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 274 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 275 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 276 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 277 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 278 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 279 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 280 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 281 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 282 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 283 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 284 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 285 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 286 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 287 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 288 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 289 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 290 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 291 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 292 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 293 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 294 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 295 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 296 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 297 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 298 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 299 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 300 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 301 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 302 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 303 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 304 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 305 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 306 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 307 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 308 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 309 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 310 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 311 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 312 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 313 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 314 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 315 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 316 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 317 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 318 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 319 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 320 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 321 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 322 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 323 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 328 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 329 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 330 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 331 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 332 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 333 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 334 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 335 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 336 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 337 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 338 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 339 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 340 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 341 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 342 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 343 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 344 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 345 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 346 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 347 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 348 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 349 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 350 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 351 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 352 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 353 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 354 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 355 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 356 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 357 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 358 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 359 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 360 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 361 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 362 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 363 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 364 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 365 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 366 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 367 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 368 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 369 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 370 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 371 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 372 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 373 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 374 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 375 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 380 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 381 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 382 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 383 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 384 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 385 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 386 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 387 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 388 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 389 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 390 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 391 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 392 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 393 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 394 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 395 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 396 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 401 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 402 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 403 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 404 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 405 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 406 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 407 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 412 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 413 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 414 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 415 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 416 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 417 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 418 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 419 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 420 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 421 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 422 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 427 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 428 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 429 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 430 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 435 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 436 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 437 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 438 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 439 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 440 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 441 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 442 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 443 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 444 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 445 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 446 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 447 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 448 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 453 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 454 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 455 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 456 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 457 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 462 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 463 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 464 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 465 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 466 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 467 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 468 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 473 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 474 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 475 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 476 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 477 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 478 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 479 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 480 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 481 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 482 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 483 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 484 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 485 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 486 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 487 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 488 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 489 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 490 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 491 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 492 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 497 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 498 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 499 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 500 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 501 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 502 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 503 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 504 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 505 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 506 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 507 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 512 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 513 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 514 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 515 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 516 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 517 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 518 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 519 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 520 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 521 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 530 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 531 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 532 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 533 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 534 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 535 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 536 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 541 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 542 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 543 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 544 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 545 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 546 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 547 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 548 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 549 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 550 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 551 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 552 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 553 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 554 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 555 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 556 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 557 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 558 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 563 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 564 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 565 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 566 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 567 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 568 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 569 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 570 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 571 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 572 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 573 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 574 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 575 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 576 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 577 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 578 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 583 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 584 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 585 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 586 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 587 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 588 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 589 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 590 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo106_s20.cif b/soup/screen/mmifs/denovo106_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e7e9a5d8e8dabba9259dc1f463e404303ee07a32 --- /dev/null +++ b/soup/screen/mmifs/denovo106_s20.cif @@ -0,0 +1,589 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 17 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 22 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 23 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 24 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 25 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 26 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 27 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 28 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 33 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 38 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 43 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 44 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 45 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 46 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 47 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 48 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 49 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 54 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 55 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 56 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 57 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 58 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 67 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 68 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 69 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 74 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 75 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 76 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 77 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 82 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 83 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 88 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 89 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 90 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 95 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 96 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 97 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 98 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 99 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 100 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 101 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 106 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 107 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 108 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 113 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 114 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 115 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 116 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 121 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 122 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 123 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 124 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 129 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 130 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 131 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 132 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 133 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 134 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 135 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 140 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 141 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 142 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 143 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 144 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 149 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 150 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 155 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 156 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 157 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 162 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 163 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 164 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 165 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 166 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 167 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 168 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 169 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 170 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 171 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 172 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 173 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 174 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 175 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 176 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 177 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 178 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 179 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 180 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 181 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 182 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 183 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 184 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 189 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 190 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 191 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 192 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 193 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 194 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 195 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 196 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 197 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 198 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 199 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 200 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 201 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 202 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 203 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 204 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 205 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 206 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 207 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 212 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 213 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 214 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 215 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 216 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 217 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 218 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 219 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 220 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 221 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 222 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 223 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 224 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 225 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 226 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 227 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 228 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 229 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 230 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 231 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 232 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 233 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 234 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 235 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 236 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 237 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 238 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 239 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 240 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 241 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 242 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 243 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 244 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 245 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 246 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 247 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 248 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 249 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 250 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 251 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 252 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 253 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 254 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 255 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 256 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 257 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 258 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 259 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 260 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 261 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 266 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 267 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 268 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 269 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 270 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 275 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 276 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 277 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 282 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 283 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 284 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 289 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 290 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 291 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 296 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 297 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 298 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 299 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 300 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 301 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 302 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 303 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 304 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 305 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 306 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 307 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 308 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 313 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 314 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 315 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 316 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 317 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 322 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 323 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 324 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 333 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 334 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 335 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 344 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 345 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 346 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 347 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 348 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 349 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 350 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 351 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 352 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 353 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 354 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 359 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 360 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 361 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 366 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 367 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 368 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 373 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 374 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 375 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 380 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 381 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 386 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 387 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 388 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 389 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 390 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 391 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 392 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 393 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 394 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 395 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 396 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 397 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 398 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 399 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 400 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 401 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 402 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 407 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 408 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 409 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 410 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 411 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 412 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 417 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 418 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 419 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 420 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 421 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 422 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 423 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 424 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 425 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 426 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 427 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 428 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 429 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 430 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 431 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 432 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 433 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 434 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 435 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 436 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 437 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 438 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 439 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 440 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 441 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 442 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 443 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 444 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 445 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 450 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 451 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 452 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 453 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 454 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 455 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 456 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 457 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 458 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 459 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 460 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 461 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 462 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 463 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 464 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 465 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 466 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 467 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 468 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 469 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 470 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 471 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 472 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 473 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 474 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 475 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 476 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 481 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 482 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 483 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 484 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 485 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 486 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 487 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 488 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 489 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 490 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 491 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 492 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 493 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 494 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 495 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 500 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 501 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 502 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 503 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 504 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 509 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 510 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 511 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 512 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 513 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 514 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 515 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 516 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 517 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 518 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 519 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 520 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 521 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 522 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 523 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 524 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 525 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 526 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 527 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 528 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 529 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 530 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 531 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 532 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 533 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 534 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 535 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 536 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 537 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 538 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 539 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 540 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 545 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 546 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 547 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 552 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 553 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 554 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 559 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 560 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 561 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 566 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 567 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 568 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 569 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 570 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 571 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 572 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 573 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo107_s20.cif b/soup/screen/mmifs/denovo107_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..acfd65d1e47d6e6aa1001b0abbbb22f3558d43e1 --- /dev/null +++ b/soup/screen/mmifs/denovo107_s20.cif @@ -0,0 +1,621 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 17 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 18 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 19 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 20 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 21 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 26 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 27 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 36 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 37 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 38 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 39 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 44 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 45 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 46 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 47 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 48 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 49 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 50 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 55 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 56 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 57 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 62 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 63 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 64 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 65 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 78 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 79 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 80 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 85 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 86 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 87 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 88 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 89 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 90 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 91 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 92 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 93 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 94 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 95 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 96 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 101 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 102 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 103 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 108 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 109 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 110 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 111 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 112 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 117 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 118 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 123 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 128 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 129 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 130 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 131 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 132 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 133 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 134 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 139 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 140 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 141 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 146 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 147 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 148 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 149 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 150 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 151 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 152 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 153 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 154 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 155 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 156 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 161 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 162 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 163 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 164 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 165 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 166 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 167 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 168 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 169 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 174 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 175 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 176 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 177 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 178 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 183 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 184 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 185 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 186 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 187 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 188 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 189 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 190 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 191 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 192 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 193 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 194 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 195 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 200 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 201 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 202 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 203 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 204 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 205 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 206 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 207 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 208 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 209 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 210 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 211 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 212 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 213 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 218 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 219 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 220 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 225 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 226 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 227 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 228 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 229 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 234 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 235 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 236 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 237 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 238 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 239 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 240 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 241 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 242 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 243 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 244 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 245 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 246 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 247 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 248 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 249 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 250 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 251 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 252 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 253 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 254 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 255 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 256 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 257 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 258 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 259 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 260 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 265 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 266 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 267 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 268 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 269 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 274 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 275 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 276 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 277 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 278 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 283 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 284 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 285 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 286 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 287 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 292 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 293 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 294 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 295 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 296 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 297 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 298 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 299 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 300 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 305 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 306 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 307 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 308 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 309 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 314 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 319 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 320 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 321 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 322 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 323 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 328 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 329 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 330 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 331 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 332 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 333 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 334 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 335 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 336 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 337 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 338 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 339 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 340 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 341 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 342 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 343 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 344 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 345 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 346 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 347 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 348 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 353 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 354 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 355 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 360 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 361 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 362 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 363 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 364 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 365 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 366 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 367 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 368 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 369 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 370 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 371 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 372 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 373 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 374 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 375 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 376 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 377 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 378 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 379 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 380 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 381 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 382 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 383 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 384 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 385 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 386 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 387 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 388 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 389 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 390 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 391 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 392 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 393 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 394 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 395 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 396 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 397 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 398 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 399 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 400 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 401 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 402 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 403 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 404 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 405 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 406 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 407 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 408 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 409 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 410 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 411 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 412 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 413 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 414 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 415 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 420 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 421 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 422 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 423 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 424 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 425 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 426 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 427 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 428 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 429 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 430 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 431 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 432 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 433 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 434 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 435 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 440 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 441 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 442 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 443 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 444 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 445 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 446 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 447 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 448 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 449 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 450 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 451 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 452 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 453 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 454 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 455 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 456 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 457 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 458 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 459 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 460 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 461 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 462 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 463 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 464 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 465 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 466 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 467 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 468 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 469 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 470 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 471 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 472 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 473 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 474 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 475 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 476 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 477 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 478 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 479 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 480 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 481 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 482 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 483 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 484 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 485 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 486 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 487 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 488 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 489 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 490 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 491 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 492 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 493 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 494 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 495 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 496 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 497 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 498 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 499 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 500 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 501 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 502 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 503 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 504 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 505 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 506 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 507 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 508 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 509 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 510 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 511 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 512 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 513 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 514 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 515 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 516 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 517 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 518 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 519 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 520 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 521 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 522 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 523 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 524 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 525 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 526 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 527 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 528 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 529 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 530 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 531 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 532 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 533 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 534 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 535 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 536 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 537 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 538 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 539 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 540 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 541 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 542 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 543 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 544 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 545 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 550 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 551 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 552 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 553 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 554 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 555 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 556 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 557 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 558 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 559 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 560 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 561 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 562 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 563 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 564 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 565 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 570 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 571 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 576 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 577 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 578 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 579 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 580 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 585 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 586 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 587 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 588 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 593 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 594 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 595 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 600 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 601 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 602 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 603 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 604 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 605 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo108_s20.cif b/soup/screen/mmifs/denovo108_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..96b9b53cd15f65875d2b92f75179ef92ae7ed5e4 --- /dev/null +++ b/soup/screen/mmifs/denovo108_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 27 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 28 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 29 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 30 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 31 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 36 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 37 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 38 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 39 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 44 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 45 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 54 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 55 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 56 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 57 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 58 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 59 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 60 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 65 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 66 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 67 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 72 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 73 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 78 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 79 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 80 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 89 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 90 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 91 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 92 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 93 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 94 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 95 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 100 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 101 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 102 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 103 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 108 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 113 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 114 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 115 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 116 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 117 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 118 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 119 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 120 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 121 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 122 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 123 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 124 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 125 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 126 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 131 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 132 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 133 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 134 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 139 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 140 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 141 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 146 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 147 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 156 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 157 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 158 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 163 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 164 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 165 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 166 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 167 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 168 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 169 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 174 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 175 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 176 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 181 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 182 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 183 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 184 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 185 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 190 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 191 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 192 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 193 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 198 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 199 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 200 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 205 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 206 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 207 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 208 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 209 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 210 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 211 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 212 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 213 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 214 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 215 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 220 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 221 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 226 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 227 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 228 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 233 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 234 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 235 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 236 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 237 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 238 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 239 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 240 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 241 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 242 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 243 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 244 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 245 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 246 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 247 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 248 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 249 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 254 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 255 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 256 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 257 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 258 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 259 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 260 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 265 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 266 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 267 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 268 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 269 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 274 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 275 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 276 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 277 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 278 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 283 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 284 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 285 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 286 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 287 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 288 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 289 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 290 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 291 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 292 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 293 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 294 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 295 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 296 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 297 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 298 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 299 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 300 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 301 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 302 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 303 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 304 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 305 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 306 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 307 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 308 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 313 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 314 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 315 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 316 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 317 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 318 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 319 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 320 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 321 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 322 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 323 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 328 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 329 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 330 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 335 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 336 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 337 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 338 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 339 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 344 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 345 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 346 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 347 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 348 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 349 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 350 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 351 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 352 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 353 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 354 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 355 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 356 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 357 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 362 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 363 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 364 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 369 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 370 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 371 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 372 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 373 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 378 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 379 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 380 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 381 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 382 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 383 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 384 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 385 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 386 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 387 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 388 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 389 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 390 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 391 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 392 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 393 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 394 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 395 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 396 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 397 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 398 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 399 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 400 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 401 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 402 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 403 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 404 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 405 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 406 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 407 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 408 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 409 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 410 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 411 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 412 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 413 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 414 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 415 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 416 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 421 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 422 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 427 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 428 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 429 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 430 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 431 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 432 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 433 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 434 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 435 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 436 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 437 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 438 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 443 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 444 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 445 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 446 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 447 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 452 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 453 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 454 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 459 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 460 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 461 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 462 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 463 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 464 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 465 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 466 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 467 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 468 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 469 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 470 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 471 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 472 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 473 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 474 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 475 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 476 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 477 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 478 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 479 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 480 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 481 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 482 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 483 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 484 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 485 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 486 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 487 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 488 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 489 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 490 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 491 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 492 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 493 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 494 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 495 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 496 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 497 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 498 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 499 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 500 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 501 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 502 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 503 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 504 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 505 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 506 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 507 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 508 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 509 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 510 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 511 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 512 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 513 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 514 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 515 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 516 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 517 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 518 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 519 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 520 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 521 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 522 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 523 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 524 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 525 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 526 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 527 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 528 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 529 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 530 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 531 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 532 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 533 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 534 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 535 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 536 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 537 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 538 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 539 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 540 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 541 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 542 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 543 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 544 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 545 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 546 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 547 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 548 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 549 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 550 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 551 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 552 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 553 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 554 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 555 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 556 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 557 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 558 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 559 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 560 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 561 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 562 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 563 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 564 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 565 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 570 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 571 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 576 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 577 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 578 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 579 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 580 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 585 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 586 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 587 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 588 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 589 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 590 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 591 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 592 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 593 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 594 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 595 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 596 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 597 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 598 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo109_s20.cif b/soup/screen/mmifs/denovo109_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..21f06558e4c7437cf0c5c104c50fd168f41e9154 --- /dev/null +++ b/soup/screen/mmifs/denovo109_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 21 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 22 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 23 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 28 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 29 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 34 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 39 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 40 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 49 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 50 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 51 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 56 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 57 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 58 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 59 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 60 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 61 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 62 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 67 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 68 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 69 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 70 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 71 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 72 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 73 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 78 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 79 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 80 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 81 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 86 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 87 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 88 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 89 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 90 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 91 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 96 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 97 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 98 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 99 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 100 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 105 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 106 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 107 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 108 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 109 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 114 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 115 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 116 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 125 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 126 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 127 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 128 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 133 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 134 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 135 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 140 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 141 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 142 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 147 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 148 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 149 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 150 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 159 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 160 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 161 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 166 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 167 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 168 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 169 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 170 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 171 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 172 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 173 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 174 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 175 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 176 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 177 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 178 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 179 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 180 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 181 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 182 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 187 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 188 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 189 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 190 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 191 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 192 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 193 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 194 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 195 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 196 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 197 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 198 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 199 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 200 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 201 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 202 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 203 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 204 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 205 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 206 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 207 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 208 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 209 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 210 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 211 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 212 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 213 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 214 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 215 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 216 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 217 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 222 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 223 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 224 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 225 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 226 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 227 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 228 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 229 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 230 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 231 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 232 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 233 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 234 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 235 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 236 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 237 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 238 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 239 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 240 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 241 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 242 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 243 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 244 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 245 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 246 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 247 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 248 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 249 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 250 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 251 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 252 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 253 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 254 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 255 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 256 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 257 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 258 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 259 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 260 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 261 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 262 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 263 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 264 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 265 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 266 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 267 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 268 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 269 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 270 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 271 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 272 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 273 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 274 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 275 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 276 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 277 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 278 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 279 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 280 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 281 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 282 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 283 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 284 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 285 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 290 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 291 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 292 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 293 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 294 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 295 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 296 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 297 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 298 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 299 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 300 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 301 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 302 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 303 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 304 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 305 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 310 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 311 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 312 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 313 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 314 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 315 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 316 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 317 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 318 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 319 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 320 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 321 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 322 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 323 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 324 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 325 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 326 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 327 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 328 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 329 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 330 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 331 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 332 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 333 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 334 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 335 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 336 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 337 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 338 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 339 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 340 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 341 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 342 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 343 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 344 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 345 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 346 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 347 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 348 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 349 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 350 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 351 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 352 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 353 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 354 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 355 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 356 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 357 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 358 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 359 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 360 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 361 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 362 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 363 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 364 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 365 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 366 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 367 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 368 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 369 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 370 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 371 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 372 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 373 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 378 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 379 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 380 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 385 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 386 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 387 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 388 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 389 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 390 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 391 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 392 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 393 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 394 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 395 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 396 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 397 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 398 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 399 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 404 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 405 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 406 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 407 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 412 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 413 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 414 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 415 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 416 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 417 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 418 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 419 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 420 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 421 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 422 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 423 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 424 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 425 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 426 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 427 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 428 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 429 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 430 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 431 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 432 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 433 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 434 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 435 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 436 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 437 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 438 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 439 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 440 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 441 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 442 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 447 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 448 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 449 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 454 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 455 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 456 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 457 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 458 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 459 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 460 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 461 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 462 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 463 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 464 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 465 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 470 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 471 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 472 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 473 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 474 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 475 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 476 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 481 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 482 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 483 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 484 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 485 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 486 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 487 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 488 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 489 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 490 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 491 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 492 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 493 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 494 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 495 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 500 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 501 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 502 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 503 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 504 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 505 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 506 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 507 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 508 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 509 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 510 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 511 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 512 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 513 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 514 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 515 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 516 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 517 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 518 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 519 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 520 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 525 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 526 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 527 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 528 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 529 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 530 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 531 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 532 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 533 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 534 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 535 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 536 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 537 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 538 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 539 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 540 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 541 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 542 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 543 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 544 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 545 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 546 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 547 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 548 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 549 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 554 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 555 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 556 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 561 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 562 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 563 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 564 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 569 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 570 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 571 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 572 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 573 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 574 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 575 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 576 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 577 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 578 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo10_s20.cif b/soup/screen/mmifs/denovo10_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..80c89788ca29061876aa46463bb7bd7c2c153343 --- /dev/null +++ b/soup/screen/mmifs/denovo10_s20.cif @@ -0,0 +1,616 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 12 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 13 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 14 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 19 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 20 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 25 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 26 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 31 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 32 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 33 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 38 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 39 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 40 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 45 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 46 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 47 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 52 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 53 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 54 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 55 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 56 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 57 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 58 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 63 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 64 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 65 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 70 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 75 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 76 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 77 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 78 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 79 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 84 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 89 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 90 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 91 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 92 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 93 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 98 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 103 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 104 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 105 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 106 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 107 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 116 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 117 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 118 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 119 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 120 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 121 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 122 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 127 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 128 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 133 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 134 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 139 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 144 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 145 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 146 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 147 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 148 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 149 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 150 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 151 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 152 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 153 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 154 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 155 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 156 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 157 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 158 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 159 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 160 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 161 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 162 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 167 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 168 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 169 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 170 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 171 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 172 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 173 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 174 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 175 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 176 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 177 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 178 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 179 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 180 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 181 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 182 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 183 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 184 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 185 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 186 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 187 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 188 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 189 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 190 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 191 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 192 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 197 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 198 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 199 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 200 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 201 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 206 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 207 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 208 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 209 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 210 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 211 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 212 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 217 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 218 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 219 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 224 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 225 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 226 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 227 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 228 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 229 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 230 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 231 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 232 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 233 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 234 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 235 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 236 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 241 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 242 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 243 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 248 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 249 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 250 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 251 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 252 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 253 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 254 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 259 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 260 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 261 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 266 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 267 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 268 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 269 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 270 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 275 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 276 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 277 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 278 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 279 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 284 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 285 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 286 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 287 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 288 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 293 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 294 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 295 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 296 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 297 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 302 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 303 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 304 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 305 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 306 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 307 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 308 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 309 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 310 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 311 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 312 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 313 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 314 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 315 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 316 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 317 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 318 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 319 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 320 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 321 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 326 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 327 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 328 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 333 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 334 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 335 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 340 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 341 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 342 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 343 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 344 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 345 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 346 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 347 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 348 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 349 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 350 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 351 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 352 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 353 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 354 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 355 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 356 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 361 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 362 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 363 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 372 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 373 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 374 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 375 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 376 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 381 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 382 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 383 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 384 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 385 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 386 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 387 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 388 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 389 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 390 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 391 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 392 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 393 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 394 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 395 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 396 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 397 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 398 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 403 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 404 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 405 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 406 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 411 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 412 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 413 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 414 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 415 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 416 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 417 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 418 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 419 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 420 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 425 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 426 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 431 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 432 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 433 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 434 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 435 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 436 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 437 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 438 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 439 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 440 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 441 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 442 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 447 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 448 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 449 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 450 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 451 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 456 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 457 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 458 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 459 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 460 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 461 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 462 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 467 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 468 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 469 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 470 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 471 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 472 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 473 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 474 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 475 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 476 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 477 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 482 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 483 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 484 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 485 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 486 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 487 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 488 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 489 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 490 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 491 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 492 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 493 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 494 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 495 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 496 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 497 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 498 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 499 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 500 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 501 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 502 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 503 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 504 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 505 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 506 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 511 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 512 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 513 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 514 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 515 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 516 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 517 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 518 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 519 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 520 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 521 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 522 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 523 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 524 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 525 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 526 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 527 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 528 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 529 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 534 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 535 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 536 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 537 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 538 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 539 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 540 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 541 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 542 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 543 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 544 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 545 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 546 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 547 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 548 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 549 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 550 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 551 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 552 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 553 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 554 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 555 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 556 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 557 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 558 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 559 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 560 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 561 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 562 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 563 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 564 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 565 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 566 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 567 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 568 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 569 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 570 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 571 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 572 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 573 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 574 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 575 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 576 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 577 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 578 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 579 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 584 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 585 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 586 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 591 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 592 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 593 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 594 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 595 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 596 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 597 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 598 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 599 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 600 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo110_s20.cif b/soup/screen/mmifs/denovo110_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ea7c3203cfad9803a699ca1288ce8ce000ec7fdf --- /dev/null +++ b/soup/screen/mmifs/denovo110_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 18 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 19 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 20 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 21 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 26 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 27 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 28 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 33 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 34 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 35 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 40 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 41 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 42 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 43 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 44 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 45 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 46 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 51 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 52 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 57 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 58 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 59 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 60 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 69 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 70 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 71 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 72 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 73 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 78 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 79 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 80 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 81 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 82 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 87 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 88 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 89 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 90 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 91 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 92 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 93 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 102 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 103 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 104 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 105 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 106 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 111 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 112 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 113 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 118 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 119 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 120 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 121 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 122 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 127 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 128 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 129 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 130 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 131 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 132 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 133 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 138 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 139 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 140 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 141 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 146 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 147 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 148 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 149 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 150 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 151 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 152 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 153 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 154 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 159 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 160 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 161 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 166 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 167 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 168 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 173 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 174 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 175 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 176 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 177 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 178 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 179 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 180 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 181 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 182 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 183 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 184 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 185 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 186 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 191 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 192 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 193 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 194 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 195 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 196 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 197 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 198 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 203 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 204 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 205 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 206 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 207 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 208 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 209 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 214 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 215 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 216 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 225 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 226 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 227 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 228 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 229 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 230 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 231 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 232 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 233 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 234 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 235 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 236 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 237 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 238 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 239 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 240 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 245 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 246 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 247 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 248 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 249 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 254 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 255 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 256 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 257 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 258 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 259 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 260 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 261 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 262 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 263 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 264 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 265 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 274 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 275 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 276 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 277 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 278 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 283 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 284 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 285 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 286 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 287 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 292 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 293 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 294 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 295 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 296 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 297 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 302 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 303 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 304 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 305 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 306 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 307 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 308 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 309 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 310 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 311 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 312 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 313 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 314 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 315 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 316 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 317 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 318 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 319 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 320 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 321 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 322 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 323 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 324 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 325 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 326 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 327 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 328 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 329 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 330 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 331 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 332 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 337 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 342 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 343 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 344 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 345 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 346 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 351 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 352 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 353 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 354 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 359 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 360 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 365 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 370 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 375 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 376 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 377 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 378 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 379 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 380 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 381 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 382 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 383 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 384 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 385 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 386 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 387 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 388 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 389 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 390 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 391 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 392 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 393 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 394 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 395 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 396 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 397 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 402 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 403 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 404 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 405 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 406 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 407 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 408 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 409 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 410 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 411 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 412 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 413 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 414 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 415 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 416 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 417 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 418 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 419 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 420 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 421 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 422 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 423 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 424 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 425 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 426 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 427 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 428 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 429 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 430 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 431 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 432 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 433 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 434 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 435 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 440 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 441 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 442 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 443 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 444 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 445 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 446 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 447 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 452 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 453 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 454 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 455 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 456 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 457 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 458 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 459 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 460 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 461 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 462 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 463 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 464 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 465 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 466 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 467 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 468 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 469 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 470 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 471 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 472 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 473 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 474 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 475 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 476 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 477 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 478 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 479 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 480 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 481 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 482 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 483 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 484 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 485 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 486 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 487 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 488 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 489 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 490 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 491 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 492 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 493 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 494 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 495 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 496 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 501 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 502 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 503 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 508 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 509 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 510 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 515 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 516 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 517 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 522 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 523 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 524 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 525 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 526 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 527 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 528 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 529 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 530 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 531 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 532 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 533 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 534 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 535 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 536 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 541 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 542 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 543 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 552 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 553 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 554 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 555 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 556 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 557 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 558 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 559 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 560 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 561 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 562 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 563 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 564 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 569 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 570 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 575 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 576 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 577 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 578 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 579 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 580 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo111_s20.cif b/soup/screen/mmifs/denovo111_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..49d34a9fd01ca91d9eaac4215d5ad151bb7b1b99 --- /dev/null +++ b/soup/screen/mmifs/denovo111_s20.cif @@ -0,0 +1,615 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 19 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 20 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 25 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 26 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 27 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 32 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 33 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 34 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 35 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 36 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 37 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 38 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 43 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 44 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 45 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 46 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 47 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 52 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 53 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 58 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 59 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 60 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 65 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 66 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 67 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 68 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 69 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 70 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 71 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 76 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 81 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 82 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 87 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 88 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 89 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 94 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 95 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 96 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 97 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 98 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 103 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 104 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 109 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 110 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 111 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 112 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 113 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 118 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 119 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 120 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 125 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 126 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 127 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 128 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 129 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 130 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 131 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 136 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 137 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 138 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 139 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 140 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 141 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 142 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 143 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 144 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 145 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 146 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 147 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 148 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 149 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 154 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 155 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 156 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 157 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 158 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 159 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 160 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 161 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 162 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 167 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 168 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 169 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 174 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 179 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 180 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 181 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 190 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 191 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 192 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 193 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 194 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 195 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 196 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 197 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 198 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 199 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 200 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 201 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 202 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 203 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 204 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 205 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 206 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 207 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 208 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 209 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 210 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 211 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 212 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 213 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 214 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 215 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 216 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 217 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 222 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 223 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 228 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 229 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 230 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 231 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 232 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 233 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 234 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 235 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 236 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 237 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 238 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 239 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 240 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 241 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 242 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 243 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 244 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 245 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 246 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 247 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 248 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 249 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 250 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 251 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 252 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 253 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 254 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 255 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 260 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 261 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 262 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 263 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 264 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 265 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 266 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 267 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 268 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 269 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 270 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 271 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 272 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 273 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 274 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 275 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 276 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 277 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 278 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 279 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 280 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 281 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 282 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 283 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 284 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 285 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 286 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 287 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 288 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 289 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 290 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 291 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 292 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 293 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 294 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 295 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 296 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 297 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 298 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 299 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 300 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 301 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 302 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 307 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 308 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 309 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 310 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 311 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 316 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 317 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 318 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 319 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 320 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 321 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 322 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 323 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 324 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 325 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 326 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 327 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 328 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 329 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 330 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 335 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 336 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 337 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 338 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 339 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 340 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 341 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 342 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 343 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 344 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 353 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 354 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 355 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 356 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 357 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 358 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 359 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 360 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 361 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 362 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 363 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 364 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 365 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 366 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 371 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 372 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 373 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 374 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 375 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 376 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 377 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 378 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 379 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 380 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 381 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 382 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 383 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 384 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 385 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 386 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 387 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 388 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 389 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 390 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 391 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 392 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 393 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 394 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 395 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 400 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 401 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 402 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 403 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 404 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 405 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 406 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 407 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 408 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 409 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 410 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 411 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 412 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 413 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 414 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 415 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 416 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 417 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 418 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 419 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 420 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 425 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 426 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 427 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 428 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 429 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 430 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 431 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 432 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 433 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 434 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 435 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 436 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 437 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 438 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 439 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 444 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 449 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 450 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 451 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 456 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 457 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 458 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 459 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 460 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 461 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 462 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 463 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 464 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 465 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 466 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 467 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 468 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 473 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 474 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 475 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 476 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 477 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 478 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 479 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 480 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 481 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 482 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 483 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 484 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 485 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 486 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 487 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 488 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 489 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 490 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 491 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 492 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 493 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 494 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 495 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 496 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 497 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 498 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 499 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 500 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 501 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 502 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 507 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 508 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 509 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 510 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 511 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 512 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 513 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 514 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 515 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 516 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 517 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 518 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 519 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 520 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 521 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 522 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 523 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 524 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 525 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 526 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 527 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 528 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 529 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 530 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 531 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 532 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 533 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 534 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 535 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 536 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 537 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 542 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 543 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 544 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 545 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 546 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 547 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 548 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 549 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 550 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 551 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 552 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 553 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 554 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 555 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 556 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 557 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 558 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 563 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 564 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 565 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 566 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 571 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 572 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 573 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 574 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 575 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 576 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 577 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 578 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 579 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 580 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 581 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 582 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 583 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 584 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 585 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 586 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 591 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 592 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 593 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 594 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 595 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 596 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 597 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 598 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 599 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo112_s20.cif b/soup/screen/mmifs/denovo112_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b552ac332730036f8008506e413fbca27b4f4b36 --- /dev/null +++ b/soup/screen/mmifs/denovo112_s20.cif @@ -0,0 +1,586 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 15 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 16 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 17 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 18 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 23 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 24 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 25 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 30 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 31 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 32 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 33 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 38 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 39 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 40 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 45 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 46 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 47 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 48 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 49 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 54 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 55 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 56 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 61 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 62 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 63 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 68 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 69 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 70 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 75 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 76 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 81 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 82 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 83 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 84 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 85 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 90 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 91 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 92 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 97 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 98 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 99 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 100 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 101 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 102 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 103 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 108 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 109 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 110 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 115 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 116 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 121 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 122 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 123 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 124 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 129 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 130 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 131 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 132 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 137 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 138 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 139 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 144 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 145 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 146 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 147 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 148 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 149 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 150 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 151 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 156 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 161 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 162 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 163 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 168 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 169 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 174 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 175 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 176 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 177 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 178 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 183 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 184 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 185 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 186 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 187 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 188 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 193 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 194 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 195 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 196 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 197 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 198 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 199 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 200 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 201 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 202 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 203 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 204 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 205 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 206 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 207 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 208 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 209 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 210 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 211 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 212 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 213 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 214 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 215 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 216 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 221 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 222 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 223 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 224 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 229 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 230 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 231 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 236 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 237 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 238 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 239 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 240 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 241 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 242 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 247 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 252 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 253 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 254 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 255 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 260 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 261 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 262 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 263 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 264 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 265 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 266 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 267 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 268 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 269 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 270 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 275 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 276 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 277 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 278 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 279 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 284 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 285 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 286 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 287 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 288 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 289 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 290 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 291 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 292 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 293 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 294 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 295 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 296 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 297 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 298 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 299 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 300 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 301 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 302 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 303 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 304 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 305 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 306 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 307 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 308 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 309 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 310 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 311 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 312 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 317 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 318 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 319 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 324 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 325 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 326 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 327 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 328 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 329 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 330 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 331 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 332 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 333 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 334 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 335 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 340 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 341 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 342 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 343 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 344 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 349 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 350 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 351 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 356 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 361 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 362 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 363 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 368 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 373 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 374 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 375 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 380 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 381 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 382 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 383 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 384 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 385 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 386 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 387 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 388 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 389 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 390 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 391 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 392 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 393 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 394 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 395 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 396 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 397 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 398 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 399 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 400 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 401 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 402 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 403 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 404 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 405 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 406 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 411 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 412 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 413 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 414 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 415 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 416 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 417 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 418 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 419 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 420 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 425 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 426 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 427 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 428 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 429 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 430 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 431 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 432 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 433 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 434 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 435 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 436 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 437 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 438 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 439 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 440 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 441 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 442 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 443 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 444 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 445 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 446 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 447 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 448 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 449 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 450 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 451 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 452 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 453 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 454 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 455 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 456 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 457 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 458 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 459 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 460 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 461 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 462 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 463 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 464 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 465 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 466 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 471 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 472 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 473 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 474 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 475 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 476 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 477 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 478 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 479 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 480 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 481 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 482 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 483 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 484 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 485 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 486 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 487 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 492 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 493 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 494 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 495 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 500 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 501 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 502 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 503 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 504 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 505 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 506 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 507 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 508 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 509 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 510 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 511 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 512 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 517 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 518 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 519 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 524 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 525 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 526 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 527 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 528 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 533 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 534 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 535 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 536 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 537 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 538 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 543 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 544 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 545 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 546 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 547 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 548 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 549 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 550 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 551 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 552 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 553 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 554 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 555 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 556 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 557 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 558 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 559 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 560 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 561 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 562 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 563 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 564 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 565 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 566 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 567 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 568 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 569 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 570 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo113_s20.cif b/soup/screen/mmifs/denovo113_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..17975c3e13a1f63b14b87ef552ad276b6359733d --- /dev/null +++ b/soup/screen/mmifs/denovo113_s20.cif @@ -0,0 +1,595 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 25 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 26 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 27 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 32 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 33 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 38 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 39 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 40 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 41 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 42 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 47 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 48 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 49 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 50 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 51 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 56 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 57 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 58 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 59 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 64 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 73 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 74 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 75 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 76 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 77 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 82 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 83 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 84 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 89 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 94 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 95 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 96 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 97 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 98 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 99 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 100 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 101 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 102 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 107 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 108 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 109 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 110 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 111 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 112 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 113 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 118 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 119 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 120 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 125 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 126 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 127 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 132 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 133 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 134 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 135 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 136 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 141 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 142 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 143 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 148 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 149 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 150 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 151 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 152 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 157 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 158 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 159 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 172 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 173 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 174 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 179 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 180 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 181 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 182 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 183 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 184 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 185 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 186 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 187 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 188 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 193 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 194 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 195 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 200 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 201 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 202 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 207 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 208 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 209 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 210 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 211 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 212 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 213 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 218 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 219 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 220 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 221 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 222 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 223 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 224 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 229 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 230 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 231 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 232 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 241 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 242 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 243 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 244 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 245 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 246 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 247 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 248 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 249 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 250 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 251 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 252 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 253 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 254 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 255 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 256 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 257 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 258 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 259 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 260 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 261 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 262 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 263 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 264 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 265 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 266 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 267 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 268 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 273 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 274 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 275 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 276 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 277 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 278 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 279 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 280 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 281 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 282 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 283 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 284 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 285 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 286 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 287 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 288 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 289 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 290 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 291 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 292 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 293 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 294 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 295 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 296 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 297 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 298 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 299 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 300 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 301 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 302 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 303 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 304 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 309 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 310 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 311 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 316 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 317 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 318 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 319 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 320 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 321 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 322 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 323 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 324 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 325 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 326 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 327 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 332 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 333 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 338 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 339 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 340 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 341 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 342 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 343 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 344 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 349 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 350 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 351 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 352 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 353 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 354 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 355 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 356 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 357 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 358 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 359 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 360 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 361 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 362 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 363 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 364 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 365 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 366 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 367 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 368 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 369 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 370 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 371 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 372 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 373 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 374 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 375 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 376 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 377 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 378 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 379 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 384 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 385 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 386 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 387 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 388 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 389 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 390 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 391 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 392 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 393 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 394 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 399 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 400 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 401 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 402 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 403 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 404 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 405 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 406 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 407 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 408 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 409 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 410 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 411 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 412 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 413 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 414 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 415 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 416 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 417 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 418 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 419 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 420 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 421 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 422 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 423 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 424 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 425 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 426 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 427 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 428 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 433 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 434 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 439 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 440 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 441 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 442 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 447 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 448 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 449 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 450 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 451 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 452 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 453 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 454 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 455 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 456 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 457 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 458 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 459 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 460 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 461 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 462 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 463 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 464 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 465 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 466 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 471 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 472 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 473 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 474 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 475 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 476 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 477 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 478 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 479 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 480 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 481 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 482 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 483 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 484 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 485 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 486 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 487 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 488 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 489 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 490 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 491 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 492 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 493 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 494 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 495 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 496 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 497 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 498 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 499 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 500 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 501 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 502 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 503 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 504 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 505 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 506 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 507 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 508 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 509 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 510 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 511 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 512 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 513 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 514 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 515 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 516 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 517 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 518 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 519 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 520 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 521 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 522 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 523 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 524 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 525 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 526 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 527 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 528 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 529 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 530 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 531 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 532 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 537 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 538 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 539 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 540 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 545 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 546 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 547 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 552 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 553 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 554 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 559 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 560 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 561 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 562 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 563 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 564 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 565 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 566 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 567 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 568 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 569 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 570 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 571 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 572 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 573 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 574 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 575 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 576 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 577 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 578 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 579 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo114_s20.cif b/soup/screen/mmifs/denovo114_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..fd19edcfc861f98e4ef6c5f19395eddfa14ae90a --- /dev/null +++ b/soup/screen/mmifs/denovo114_s20.cif @@ -0,0 +1,639 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 14 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 15 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 16 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 17 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 18 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 19 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 20 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 21 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 22 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 23 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 24 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 25 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 26 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 27 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 32 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 33 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 34 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 35 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 36 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 37 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 38 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 43 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 44 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 45 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 46 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 47 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 52 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 53 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 54 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 59 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 60 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 65 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 66 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 67 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 68 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 69 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 74 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 75 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 80 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 81 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 82 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 83 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 84 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 89 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 90 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 91 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 92 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 93 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 94 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 95 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 96 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 97 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 98 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 99 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 104 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 105 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 106 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 111 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 112 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 117 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 118 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 119 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 120 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 121 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 122 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 123 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 124 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 125 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 126 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 127 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 128 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 133 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 134 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 135 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 136 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 137 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 138 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 139 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 140 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 141 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 142 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 143 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 144 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 145 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 146 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 147 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 148 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 149 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 150 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 151 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 152 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 153 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 154 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 155 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 156 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 157 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 158 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 159 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 160 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 161 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 162 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 163 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 164 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 165 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 166 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 167 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 168 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 169 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 170 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 171 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 172 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 173 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 174 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 175 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 176 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 177 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 178 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 179 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 180 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 181 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 182 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 183 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 184 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 185 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 186 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 187 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 188 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 189 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 190 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 191 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 192 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 193 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 194 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 195 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 196 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 197 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 198 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 199 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 200 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 201 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 202 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 203 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 204 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 205 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 206 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 207 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 208 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 209 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 210 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 211 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 212 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 213 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 214 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 215 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 216 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 217 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 218 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 219 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 220 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 221 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 222 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 223 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 224 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 225 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 226 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 227 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 228 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 229 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 230 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 231 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 232 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 233 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 234 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 235 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 236 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 237 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 238 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 239 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 240 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 241 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 242 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 243 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 244 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 245 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 246 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 247 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 248 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 249 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 250 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 251 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 252 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 253 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 254 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 255 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 256 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 257 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 258 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 259 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 260 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 261 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 262 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 263 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 264 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 265 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 266 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 267 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 268 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 269 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 270 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 271 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 272 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 273 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 274 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 275 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 276 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 277 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 278 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 279 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 280 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 281 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 282 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 283 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 284 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 285 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 286 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 287 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 288 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 289 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 290 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 291 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 292 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 293 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 294 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 295 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 296 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 297 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 298 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 299 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 300 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 301 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 302 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 303 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 304 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 305 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 306 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 307 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 308 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 309 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 310 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 311 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 312 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 313 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 314 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 315 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 316 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 317 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 318 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 319 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 320 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 321 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 322 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 323 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 324 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 325 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 326 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 327 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 328 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 329 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 330 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 331 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 332 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 333 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 334 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 335 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 336 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 337 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 338 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 339 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 340 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 341 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 342 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 343 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 344 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 345 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 346 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 347 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 348 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 349 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 350 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 351 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 352 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 353 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 354 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 355 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 356 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 357 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 358 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 359 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 360 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 361 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 362 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 363 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 364 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 365 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 366 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 367 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 368 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 369 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 370 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 371 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 372 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 373 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 374 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 375 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 376 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 377 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 378 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 379 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 380 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 381 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 382 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 383 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 384 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 385 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 386 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 387 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 388 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 389 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 390 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 391 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 392 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 393 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 394 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 395 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 396 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 397 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 398 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 399 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 400 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 401 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 402 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 403 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 404 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 405 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 406 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 407 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 408 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 409 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 410 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 411 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 412 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 413 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 414 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 415 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 420 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 421 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 422 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 423 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 424 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 425 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 426 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 427 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 428 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 429 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 430 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 431 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 432 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 433 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 434 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 435 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 436 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 437 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 438 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 439 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 440 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 441 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 442 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 443 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 444 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 445 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 446 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 447 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 448 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 449 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 450 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 451 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 452 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 453 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 454 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 455 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 456 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 457 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 458 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 459 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 460 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 461 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 462 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 463 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 464 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 465 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 466 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 467 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 468 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 469 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 470 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 471 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 472 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 473 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 474 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 475 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 476 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 477 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 478 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 479 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 480 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 481 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 482 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 483 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 484 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 485 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 486 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 487 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 488 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 489 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 490 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 491 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 492 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 493 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 494 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 495 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 496 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 497 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 498 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 499 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 500 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 501 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 502 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 503 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 504 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 505 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 506 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 507 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 508 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 509 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 510 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 511 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 512 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 513 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 514 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 515 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 516 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 517 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 518 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 519 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 520 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 521 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 522 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 523 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 524 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 525 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 526 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 527 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 528 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 529 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 530 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 531 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 532 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 533 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 534 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 535 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 536 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 537 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 538 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 539 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 540 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 541 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 542 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 543 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 544 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 545 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 546 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 547 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 548 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 549 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 550 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 551 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 552 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 553 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 554 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 555 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 556 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 557 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 558 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 559 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 560 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 561 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 562 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 563 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 564 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 565 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 566 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 567 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 568 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 569 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 570 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 571 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 572 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 573 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 574 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 575 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 576 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 577 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 578 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 579 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 580 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 581 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 582 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 583 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 584 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 585 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 586 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 587 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 588 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 589 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 590 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 591 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 592 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 593 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 594 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 595 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 596 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 597 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 598 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 599 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 600 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 601 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 602 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 603 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 604 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 605 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 606 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 607 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 608 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 609 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 610 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 611 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 612 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 613 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 614 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 615 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 616 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 617 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 618 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 619 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 620 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 621 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 622 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 623 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo115_s20.cif b/soup/screen/mmifs/denovo115_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0eb492f62f798f39d9fd3ef8e5472aa9881566be --- /dev/null +++ b/soup/screen/mmifs/denovo115_s20.cif @@ -0,0 +1,617 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 22 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 23 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 24 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 25 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 26 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 35 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 40 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 41 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 42 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 43 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 44 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 49 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 50 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 51 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 56 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 57 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 58 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 59 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 64 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 65 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 66 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 67 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 68 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 69 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 70 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 75 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 80 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 81 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 82 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 87 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 88 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 89 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 90 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 95 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 100 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 101 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 102 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 107 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 108 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 109 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 110 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 115 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 116 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 125 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 126 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 127 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 128 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 129 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 130 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 131 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 136 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 137 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 138 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 139 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 140 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 145 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 146 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 151 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 152 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 153 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 158 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 159 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 160 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 161 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 162 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 163 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 164 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 169 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 170 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 171 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 172 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 173 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 174 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 175 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 176 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 177 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 178 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 179 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 180 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 185 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 186 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 187 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 192 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 193 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 194 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 195 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 196 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 197 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 198 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 199 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 200 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 205 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 206 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 211 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 212 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 213 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 214 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 215 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 216 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 221 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 222 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 223 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 224 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 225 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 230 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 231 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 232 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 237 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 238 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 239 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 240 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 245 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 246 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 247 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 252 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 253 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 254 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 255 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 256 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 261 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 262 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 263 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 268 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 269 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 270 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 275 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 276 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 277 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 278 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 279 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 284 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 285 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 286 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 287 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 288 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 289 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 290 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 291 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 292 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 293 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 294 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 295 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 296 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 297 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 298 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 299 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 300 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 301 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 302 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 303 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 304 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 305 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 306 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 307 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 308 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 309 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 310 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 311 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 312 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 313 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 314 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 315 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 316 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 317 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 318 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 319 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 320 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 321 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 322 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 323 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 324 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 329 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 330 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 331 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 332 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 333 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 334 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 335 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 336 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 337 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 338 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 339 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 340 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 345 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 346 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 347 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 348 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 349 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 354 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 355 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 356 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 357 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 358 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 363 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 364 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 365 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 366 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 367 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 368 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 369 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 370 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 371 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 372 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 373 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 374 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 375 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 376 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 377 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 378 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 379 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 380 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 381 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 382 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 383 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 384 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 385 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 386 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 387 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 392 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 393 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 394 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 399 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 400 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 401 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 402 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 403 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 404 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 405 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 406 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 407 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 408 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 409 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 410 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 411 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 412 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 413 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 414 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 415 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 416 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 417 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 418 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 419 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 420 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 421 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 422 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 423 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 424 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 425 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 426 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 427 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 428 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 429 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 430 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 431 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 432 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 433 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 434 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 435 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 444 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 445 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 446 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 447 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 448 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 449 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 450 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 451 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 452 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 453 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 454 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 455 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 456 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 457 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 458 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 459 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 460 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 461 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 462 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 463 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 464 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 465 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 466 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 467 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 468 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 473 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 474 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 475 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 476 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 481 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 482 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 483 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 488 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 489 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 490 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 491 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 492 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 493 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 494 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 499 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 500 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 501 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 502 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 507 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 508 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 509 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 510 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 511 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 512 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 513 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 514 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 515 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 516 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 517 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 518 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 519 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 520 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 521 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 522 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 523 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 524 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 525 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 526 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 527 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 528 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 529 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 530 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 531 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 532 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 533 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 534 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 535 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 536 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 537 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 538 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 539 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 540 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 541 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 542 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 547 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 548 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 549 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 550 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 551 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 552 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 553 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 554 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 555 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 556 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 557 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 558 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 559 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 560 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 561 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 562 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 563 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 564 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 565 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 566 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 567 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 568 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 569 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 570 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 571 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 572 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 573 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 574 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 575 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 576 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 577 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 578 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 579 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 580 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 581 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 582 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 583 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 584 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 589 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 590 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 591 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 592 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 593 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 594 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 595 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 600 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 601 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo116_s20.cif b/soup/screen/mmifs/denovo116_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4a57f61f49f1e7f4ef8383233495e6f76e8c85cb --- /dev/null +++ b/soup/screen/mmifs/denovo116_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 14 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 15 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 16 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 29 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 30 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 31 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 32 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 33 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 34 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 35 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 40 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 41 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 42 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 43 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 44 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 45 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 46 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 47 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 48 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 49 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 50 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 51 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 52 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 53 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 54 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 55 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 56 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 57 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 58 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 59 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 60 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 61 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 62 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 63 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 64 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 65 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 66 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 67 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 68 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 69 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 70 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 71 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 72 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 73 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 74 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 75 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 76 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 77 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 78 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 79 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 80 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 81 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 82 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 83 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 84 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 85 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 86 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 87 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 88 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 89 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 90 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 91 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 92 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 93 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 94 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 95 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 96 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 97 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 98 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 99 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 100 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 101 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 102 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 103 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 104 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 105 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 106 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 107 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 108 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 109 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 110 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 111 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 112 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 113 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 114 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 115 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 116 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 117 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 118 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 119 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 120 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 121 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 122 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 123 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 124 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 125 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 126 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 127 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 128 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 129 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 130 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 131 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 132 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 133 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 134 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 135 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 136 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 137 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 138 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 139 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 140 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 141 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 142 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 143 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 144 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 145 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 146 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 147 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 148 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 149 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 150 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 151 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 152 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 153 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 154 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 155 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 156 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 157 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 158 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 159 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 160 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 161 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 162 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 163 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 168 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 169 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 170 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 171 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 172 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 173 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 174 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 175 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 176 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 177 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 178 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 179 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 180 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 181 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 186 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 191 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 192 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 193 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 194 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 195 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 200 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 201 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 206 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 207 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 208 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 209 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 210 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 211 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 212 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 213 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 214 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 215 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 216 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 217 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 222 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 223 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 224 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 229 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 230 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 231 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 232 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 233 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 234 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 235 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 236 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 237 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 238 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 243 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 244 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 245 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 246 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 247 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 248 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 249 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 250 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 251 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 252 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 253 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 254 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 255 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 256 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 257 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 258 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 259 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 260 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 261 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 262 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 263 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 264 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 265 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 266 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 267 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 268 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 269 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 270 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 271 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 272 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 273 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 274 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 275 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 276 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 277 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 278 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 279 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 280 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 281 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 282 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 283 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 284 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 285 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 286 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 287 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 288 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 289 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 290 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 291 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 292 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 293 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 294 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 295 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 296 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 297 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 298 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 299 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 300 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 301 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 302 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 303 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 304 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 305 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 306 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 307 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 308 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 309 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 310 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 311 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 312 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 313 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 314 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 323 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 324 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 325 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 330 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 331 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 332 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 337 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 338 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 339 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 340 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 341 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 342 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 343 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 344 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 345 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 346 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 347 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 348 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 349 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 350 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 351 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 352 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 353 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 354 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 355 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 356 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 357 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 358 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 359 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 360 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 361 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 362 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 363 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 364 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 365 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 366 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 371 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 372 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 373 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 374 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 375 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 376 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 377 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 378 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 379 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 380 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 381 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 382 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 383 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 384 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 385 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 386 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 387 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 392 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 393 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 394 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 399 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 400 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 401 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 402 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 403 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 404 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 405 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 406 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 407 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 408 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 409 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 410 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 411 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 412 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 413 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 414 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 415 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 416 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 417 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 418 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 419 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 420 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 425 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 426 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 427 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 428 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 429 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 430 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 431 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 432 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 433 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 434 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 435 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 436 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 437 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 438 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 439 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 440 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 441 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 442 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 443 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 444 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 445 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 446 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 447 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 448 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 449 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 450 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 451 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 452 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 453 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 454 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 455 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 456 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 457 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 458 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 459 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 460 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 461 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 462 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 463 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 464 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 465 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 466 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 467 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 468 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 469 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 470 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 471 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 472 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 473 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 474 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 475 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 476 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 477 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 478 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 479 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 480 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 481 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 482 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 483 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 484 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 485 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 486 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 487 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 488 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 489 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 490 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 491 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 492 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 493 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 494 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 495 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 496 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 497 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 498 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 499 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 500 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 501 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 502 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 503 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 504 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 505 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 506 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 507 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 508 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 509 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 510 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 511 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 516 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 517 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 518 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 519 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 520 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 521 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 522 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 523 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 524 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 525 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 526 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 527 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 528 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 529 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 530 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 531 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 532 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 533 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 534 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 535 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 536 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 537 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 538 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 539 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 540 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 541 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 542 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 543 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 544 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 545 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 546 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 547 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 548 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 549 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 550 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 551 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 552 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 553 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 554 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 555 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 556 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 557 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 558 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 559 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 564 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 565 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 566 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 571 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 572 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 573 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 574 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 575 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 576 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 577 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 578 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 579 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 580 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 581 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 582 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 583 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 584 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 585 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 586 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 587 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 588 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 589 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 590 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 591 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 592 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 593 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 594 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 595 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 596 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo117_s20.cif b/soup/screen/mmifs/denovo117_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ecb6951fab27478f590da8b62b1dbd42bc0bd2ad --- /dev/null +++ b/soup/screen/mmifs/denovo117_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 21 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 22 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 23 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 24 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 25 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 26 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 27 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 32 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 33 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 34 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 35 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 36 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 37 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 38 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 43 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 44 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 45 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 46 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 47 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 52 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 53 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 54 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 59 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 60 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 65 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 78 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 79 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 80 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 81 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 82 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 83 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 84 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 85 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 86 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 87 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 88 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 89 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 90 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 91 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 92 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 93 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 94 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 95 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 100 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 101 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 102 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 107 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 108 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 109 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 114 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 119 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 120 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 121 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 126 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 127 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 128 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 129 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 130 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 135 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 136 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 137 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 138 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 139 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 140 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 141 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 146 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 147 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 148 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 149 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 154 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 155 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 156 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 161 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 162 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 163 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 164 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 165 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 170 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 171 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 172 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 173 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 174 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 175 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 176 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 177 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 178 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 183 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 184 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 189 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 190 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 195 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 196 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 197 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 198 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 199 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 200 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 201 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 206 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 207 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 208 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 209 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 210 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 211 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 212 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 213 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 214 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 215 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 216 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 217 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 222 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 223 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 224 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 229 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 230 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 231 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 236 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 237 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 238 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 239 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 240 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 245 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 246 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 247 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 248 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 249 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 250 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 251 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 252 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 253 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 254 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 255 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 260 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 261 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 262 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 263 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 264 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 265 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 266 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 267 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 268 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 269 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 270 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 271 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 272 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 273 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 274 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 275 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 276 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 277 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 278 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 279 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 280 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 281 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 282 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 283 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 284 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 285 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 286 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 287 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 288 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 289 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 290 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 291 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 292 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 293 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 294 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 295 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 296 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 297 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 302 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 303 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 304 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 305 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 306 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 307 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 308 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 309 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 310 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 311 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 316 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 317 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 322 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 323 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 328 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 329 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 330 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 331 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 332 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 333 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 334 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 335 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 336 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 337 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 338 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 339 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 340 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 345 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 346 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 347 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 348 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 349 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 354 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 355 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 356 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 357 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 358 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 363 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 364 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 365 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 366 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 367 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 368 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 369 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 370 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 371 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 372 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 373 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 374 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 375 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 376 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 377 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 378 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 379 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 380 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 381 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 386 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 387 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 392 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 393 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 394 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 399 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 400 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 401 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 402 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 403 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 404 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 405 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 406 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 411 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 412 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 413 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 414 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 415 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 416 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 417 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 418 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 419 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 420 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 421 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 422 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 423 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 424 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 425 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 426 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 427 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 428 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 429 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 430 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 431 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 432 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 433 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 434 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 435 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 440 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 441 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 442 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 443 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 444 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 445 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 446 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 451 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 452 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 453 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 454 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 455 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 456 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 457 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 458 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 459 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 460 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 461 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 462 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 463 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 464 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 465 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 466 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 467 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 468 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 469 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 470 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 471 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 472 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 473 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 474 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 475 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 476 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 477 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 478 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 479 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 480 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 481 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 482 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 483 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 484 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 489 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 490 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 491 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 492 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 493 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 498 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 499 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 500 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 501 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 502 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 507 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 508 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 509 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 510 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 515 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 516 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 517 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 518 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 519 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 520 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 521 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 522 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 523 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 524 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 525 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 530 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 531 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 532 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 533 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 534 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 539 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 540 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 541 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 542 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 543 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 544 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 545 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 546 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 547 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 548 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 549 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 550 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 551 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 552 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 553 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 554 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 555 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 556 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 557 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 558 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 559 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 560 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 561 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 562 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 563 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 564 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 565 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 566 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 567 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 568 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 569 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 570 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 571 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 572 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 573 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 574 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 575 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 576 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 577 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 578 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 579 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 580 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo118_s20.cif b/soup/screen/mmifs/denovo118_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..14ad8451492212e329484f1e388fa31f21a2c29c --- /dev/null +++ b/soup/screen/mmifs/denovo118_s20.cif @@ -0,0 +1,600 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 29 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 30 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 31 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 32 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 33 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 38 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 39 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 40 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 41 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 42 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 47 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 48 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 49 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 50 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 51 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 56 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 57 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 58 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 59 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 60 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 61 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 62 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 63 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 64 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 65 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 66 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 67 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 68 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 69 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 74 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 75 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 76 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 81 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 82 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 87 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 88 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 89 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 90 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 91 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 92 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 93 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 94 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 95 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 96 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 97 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 98 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 99 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 100 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 101 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 102 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 103 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 104 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 105 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 106 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 107 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 108 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 109 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 110 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 111 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 112 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 113 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 114 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 115 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 116 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 117 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 118 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 119 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 120 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 121 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 126 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 127 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 128 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 129 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 130 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 131 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 132 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 133 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 138 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 139 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 140 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 141 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 142 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 143 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 144 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 149 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 154 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 155 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 156 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 161 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 166 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 167 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 168 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 173 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 174 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 175 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 184 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 189 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 194 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 195 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 204 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 205 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 206 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 207 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 208 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 209 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 210 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 211 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 212 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 213 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 214 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 215 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 216 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 217 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 218 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 219 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 224 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 225 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 230 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 231 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 236 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 237 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 238 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 239 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 240 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 241 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 242 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 243 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 244 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 245 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 246 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 247 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 252 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 253 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 258 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 259 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 260 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 261 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 266 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 267 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 268 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 269 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 270 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 271 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 272 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 273 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 274 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 275 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 276 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 277 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 278 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 279 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 284 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 289 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 290 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 291 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 292 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 293 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 298 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 303 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 304 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 305 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 306 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 307 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 312 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 313 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 314 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 315 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 320 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 321 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 322 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 327 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 328 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 333 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 334 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 335 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 340 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 341 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 342 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 347 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 348 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 349 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 350 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 351 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 352 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 353 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 358 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 359 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 360 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 365 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 366 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 367 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 372 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 373 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 374 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 375 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 376 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 377 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 378 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 379 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 380 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 385 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 386 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 387 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 388 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 389 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 390 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 391 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 392 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 393 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 398 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 399 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 400 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 401 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 402 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 407 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 408 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 409 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 410 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 411 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 412 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 413 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 414 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 415 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 416 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 417 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 418 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 419 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 420 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 421 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 422 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 423 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 424 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 425 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 426 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 427 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 428 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 429 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 430 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 431 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 432 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 437 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 438 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 443 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 444 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 445 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 446 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 447 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 448 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 449 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 450 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 451 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 452 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 453 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 454 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 455 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 460 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 461 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 462 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 463 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 464 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 465 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 466 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 471 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 472 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 473 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 474 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 475 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 476 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 477 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 478 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 479 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 480 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 481 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 482 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 483 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 484 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 485 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 486 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 487 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 492 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 493 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 494 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 495 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 496 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 501 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 502 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 507 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 508 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 509 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 510 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 511 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 512 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 513 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 514 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 515 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 516 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 517 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 518 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 523 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 524 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 525 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 530 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 531 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 532 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 533 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 534 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 539 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 540 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 541 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 542 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 543 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 548 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 549 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 550 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 555 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 556 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 557 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 558 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 559 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 560 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 561 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 562 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 563 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 564 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 565 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 566 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 567 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 568 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 569 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 570 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 571 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 572 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 573 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 574 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 575 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 576 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 577 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 578 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 579 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 580 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 581 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 582 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 583 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 584 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo119_s20.cif b/soup/screen/mmifs/denovo119_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e0edcdc7d27bc1f732294ceb85635332858568ce --- /dev/null +++ b/soup/screen/mmifs/denovo119_s20.cif @@ -0,0 +1,563 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 14 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 15 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 16 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 17 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 18 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 32 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 33 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 34 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 43 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 44 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 45 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 46 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 47 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 52 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 53 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 58 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 59 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 60 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 65 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 66 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 67 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 68 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 69 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 74 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 75 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 76 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 81 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 82 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 83 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 88 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 89 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 90 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 95 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 100 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 101 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 102 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 107 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 108 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 109 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 110 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 111 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 112 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 113 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 114 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 119 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 120 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 121 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 122 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 123 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 124 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 125 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 126 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 127 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 128 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 133 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 134 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 135 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 136 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 137 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 138 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 139 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 140 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 141 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 142 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 143 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 144 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 145 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 146 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 147 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 148 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 149 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 150 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 151 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 152 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 153 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 154 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 155 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 156 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 157 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 158 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 159 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 160 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 161 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 162 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 163 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 164 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 165 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 166 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 167 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 168 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 169 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 170 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 171 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 172 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 173 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 174 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 175 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 176 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 177 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 178 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 179 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 180 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 181 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 182 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 183 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 184 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 185 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 186 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 187 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 188 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 189 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 190 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 191 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 192 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 193 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 194 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 195 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 196 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 197 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 198 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 199 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 200 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 205 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 206 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 207 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 212 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 213 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 214 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 215 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 216 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 217 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 218 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 219 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 220 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 221 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 222 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 223 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 224 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 225 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 226 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 231 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 232 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 233 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 234 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 235 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 236 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 237 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 238 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 239 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 240 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 241 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 242 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 243 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 244 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 245 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 246 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 247 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 248 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 249 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 250 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 251 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 252 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 253 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 254 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 255 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 256 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 257 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 258 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 259 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 260 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 261 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 262 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 263 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 264 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 265 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 266 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 267 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 268 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 269 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 270 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 271 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 272 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 273 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 274 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 275 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 276 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 277 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 278 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 279 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 280 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 281 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 282 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 283 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 284 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 285 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 286 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 287 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 288 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 289 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 290 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 291 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 292 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 293 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 294 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 295 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 296 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 301 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 302 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 303 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 304 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 305 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 306 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 307 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 308 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 309 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 310 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 311 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 312 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 313 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 314 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 315 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 316 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 317 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 318 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 319 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 320 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 321 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 322 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 323 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 324 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 325 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 326 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 327 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 328 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 329 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 330 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 331 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 332 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 333 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 334 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 335 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 336 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 337 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 338 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 339 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 340 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 341 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 342 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 343 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 344 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 345 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 346 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 347 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 348 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 349 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 350 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 351 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 352 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 353 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 354 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 355 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 360 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 361 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 362 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 363 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 364 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 365 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 366 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 367 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 368 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 373 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 374 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 375 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 376 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 377 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 378 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 379 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 380 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 385 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 386 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 387 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 388 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 389 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 390 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 391 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 392 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 393 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 394 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 395 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 396 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 397 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 398 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 399 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 400 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 401 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 402 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 403 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 404 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 405 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 406 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 407 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 412 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 413 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 414 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 415 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 416 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 417 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 418 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 419 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 420 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 421 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 422 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 423 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 424 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 425 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 426 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 427 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 428 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 429 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 430 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 431 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 432 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 433 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 434 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 435 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 436 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 437 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 438 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 439 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 444 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 445 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 446 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 447 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 448 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 449 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 450 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 451 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 452 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 453 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 454 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 455 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 456 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 457 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 458 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 459 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 464 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 465 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 470 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 475 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 476 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 477 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 478 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 479 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 480 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 481 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 482 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 483 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 484 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 485 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 486 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 487 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 488 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 489 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 490 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 491 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 492 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 493 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 494 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 495 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 496 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 497 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 498 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 499 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 500 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 501 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 502 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 503 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 504 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 505 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 506 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 507 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 508 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 509 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 510 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 511 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 512 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 513 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 514 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 515 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 516 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 517 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 518 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 519 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 520 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 521 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 522 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 523 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 524 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 525 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 526 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 527 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 528 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 529 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 530 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 531 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 532 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 533 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 534 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 535 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 536 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 537 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 538 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 539 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 540 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 541 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 542 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 543 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 544 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 545 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 546 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 547 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo11_s20.cif b/soup/screen/mmifs/denovo11_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..79ec619ec7baa5b4ae55f74c820266f9e18eeebb --- /dev/null +++ b/soup/screen/mmifs/denovo11_s20.cif @@ -0,0 +1,586 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 11 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 12 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 13 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 14 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 15 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 16 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 28 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 29 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 30 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 35 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 36 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 37 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 46 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 47 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 48 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 49 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 54 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 55 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 56 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 61 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 62 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 63 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 64 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 65 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 70 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 71 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 72 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 77 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 82 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 83 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 84 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 89 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 90 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 91 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 96 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 97 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 98 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 103 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 104 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 105 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 106 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 107 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 108 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 109 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 110 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 111 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 112 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 113 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 114 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 115 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 116 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 117 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 122 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 127 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 128 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 129 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 130 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 131 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 132 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 133 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 134 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 135 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 136 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 137 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 138 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 143 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 144 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 145 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 146 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 147 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 148 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 149 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 158 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 159 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 160 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 161 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 162 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 167 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 172 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 173 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 174 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 175 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 176 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 181 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 182 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 183 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 184 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 185 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 190 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 191 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 192 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 197 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 198 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 199 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 200 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 205 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 206 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 207 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 208 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 209 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 214 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 215 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 216 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 217 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 218 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 219 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 224 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 225 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 226 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 227 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 228 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 229 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 230 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 231 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 232 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 233 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 234 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 239 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 240 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 241 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 242 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 243 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 244 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 245 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 246 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 247 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 248 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 249 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 250 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 251 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 252 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 257 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 258 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 259 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 260 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 265 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 266 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 267 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 268 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 269 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 274 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 275 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 276 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 281 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 282 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 283 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 284 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 285 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 286 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 287 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 288 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 289 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 294 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 295 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 296 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 301 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 306 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 307 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 308 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 309 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 310 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 311 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 312 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 313 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 314 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 315 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 316 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 317 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 318 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 319 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 320 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 321 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 322 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 323 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 324 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 325 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 326 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 327 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 328 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 329 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 330 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 331 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 332 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 337 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 338 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 339 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 340 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 341 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 346 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 347 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 348 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 349 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 350 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 351 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 352 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 353 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 354 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 355 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 360 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 361 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 362 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 363 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 368 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 369 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 370 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 375 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 376 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 377 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 378 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 379 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 380 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 381 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 382 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 383 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 384 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 385 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 386 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 387 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 388 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 389 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 390 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 391 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 392 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 393 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 394 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 395 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 396 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 397 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 398 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 399 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 400 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 401 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 402 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 403 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 404 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 405 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 406 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 407 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 408 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 409 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 410 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 411 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 412 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 413 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 414 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 415 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 416 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 417 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 418 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 419 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 420 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 421 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 422 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 423 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 424 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 425 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 426 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 427 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 428 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 429 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 430 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 431 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 432 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 433 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 434 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 435 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 436 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 437 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 438 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 439 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 440 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 441 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 442 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 443 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 444 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 449 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 450 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 451 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 452 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 453 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 458 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 459 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 460 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 465 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 466 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 467 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 468 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 469 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 470 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 471 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 472 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 473 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 474 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 475 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 476 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 477 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 478 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 483 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 484 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 485 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 486 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 487 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 492 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 493 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 494 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 495 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 496 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 497 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 498 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 503 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 504 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 505 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 506 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 507 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 508 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 509 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 510 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 511 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 512 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 513 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 514 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 515 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 516 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 517 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 518 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 519 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 520 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 521 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 522 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 523 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 524 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 525 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 526 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 527 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 528 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 533 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 534 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 535 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 536 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 537 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 538 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 539 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 540 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 541 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 542 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 543 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 544 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 545 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 546 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 547 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 552 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 553 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 554 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 555 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 556 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 557 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 558 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 559 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 560 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 561 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 562 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 563 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 564 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 565 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 566 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 567 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 568 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 569 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 570 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo120_s20.cif b/soup/screen/mmifs/denovo120_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..24da6b0822c9b6b4b65400f2021972d46802c4b8 --- /dev/null +++ b/soup/screen/mmifs/denovo120_s20.cif @@ -0,0 +1,604 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 14 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 15 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 16 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 17 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 18 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 23 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 24 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 25 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 30 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 31 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 32 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 33 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 38 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 39 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 40 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 45 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 46 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 47 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 48 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 49 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 54 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 55 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 56 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 57 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 58 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 59 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 60 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 69 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 70 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 71 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 80 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 81 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 86 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 87 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 92 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 93 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 94 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 99 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 100 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 101 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 102 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 103 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 112 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 113 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 114 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 115 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 116 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 117 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 118 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 123 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 124 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 125 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 126 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 127 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 128 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 129 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 130 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 131 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 136 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 137 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 142 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 143 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 144 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 145 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 146 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 151 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 152 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 157 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 158 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 159 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 160 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 161 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 162 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 163 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 164 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 165 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 166 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 167 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 172 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 173 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 174 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 175 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 176 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 181 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 186 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 187 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 188 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 189 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 190 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 191 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 192 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 193 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 194 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 195 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 196 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 197 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 198 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 199 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 200 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 205 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 206 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 207 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 212 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 213 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 214 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 215 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 216 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 221 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 222 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 223 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 224 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 225 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 230 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 231 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 232 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 233 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 234 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 239 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 240 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 241 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 242 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 247 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 248 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 249 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 250 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 251 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 256 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 257 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 258 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 259 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 260 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 265 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 266 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 267 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 268 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 269 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 274 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 279 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 280 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 281 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 282 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 287 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 288 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 289 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 290 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 291 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 292 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 297 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 298 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 299 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 304 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 305 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 306 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 311 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 312 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 317 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 318 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 319 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 324 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 325 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 326 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 327 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 328 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 333 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 334 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 335 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 336 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 337 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 338 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 339 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 340 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 341 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 342 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 343 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 344 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 345 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 350 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 351 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 352 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 353 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 354 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 355 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 356 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 357 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 362 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 363 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 364 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 365 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 370 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 375 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 376 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 377 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 378 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 379 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 384 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 385 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 386 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 387 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 388 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 393 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 398 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 399 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 400 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 401 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 402 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 403 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 404 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 409 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 410 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 411 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 416 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 417 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 418 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 419 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 420 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 425 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 426 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 427 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 432 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 433 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 434 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 435 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 436 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 437 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 438 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 439 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 440 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 441 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 442 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 443 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 444 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 445 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 446 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 447 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 448 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 453 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 454 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 455 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 456 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 457 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 458 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 459 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 460 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 461 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 462 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 463 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 464 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 465 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 466 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 467 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 472 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 473 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 474 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 475 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 476 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 477 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 478 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 479 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 480 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 481 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 482 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 483 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 484 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 489 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 490 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 491 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 492 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 493 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 494 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 495 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 496 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 501 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 502 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 503 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 504 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 505 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 506 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 507 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 508 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 509 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 510 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 511 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 512 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 513 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 514 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 515 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 516 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 517 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 518 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 519 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 520 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 521 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 522 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 523 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 524 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 525 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 526 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 527 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 528 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 529 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 530 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 531 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 532 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 533 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 534 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 535 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 536 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 537 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 538 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 539 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 540 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 541 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 542 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 543 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 548 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 549 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 550 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 551 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 552 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 553 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 554 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 555 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 556 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 557 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 558 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 559 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 560 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 561 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 562 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 563 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 564 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 565 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 566 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 567 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 568 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 569 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 570 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 571 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 572 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 573 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 574 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 575 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 576 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 577 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 578 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 579 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 580 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 581 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 582 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 583 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 584 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 585 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 586 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 587 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 588 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo121_s20.cif b/soup/screen/mmifs/denovo121_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..16cec7dfe959ce2ba86d6dda4729e4cef4891735 --- /dev/null +++ b/soup/screen/mmifs/denovo121_s20.cif @@ -0,0 +1,606 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 19 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 20 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 21 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 22 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 23 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 28 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 29 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 30 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 31 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 32 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 37 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 38 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 39 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 44 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 45 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 46 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 47 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 48 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 49 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 50 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 55 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 56 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 57 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 58 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 59 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 64 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 65 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 66 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 71 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 72 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 73 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 78 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 79 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 80 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 81 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 82 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 91 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 92 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 93 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 98 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 99 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 100 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 101 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 106 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 107 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 108 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 109 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 110 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 111 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 112 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 117 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 118 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 119 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 120 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 121 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 122 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 123 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 124 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 133 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 134 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 135 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 140 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 141 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 142 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 143 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 148 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 149 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 154 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 155 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 156 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 157 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 158 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 163 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 164 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 165 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 170 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 171 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 172 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 173 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 174 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 179 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 180 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 181 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 186 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 187 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 188 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 189 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 190 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 191 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 192 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 193 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 194 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 195 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 196 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 197 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 202 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 203 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 204 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 205 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 206 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 207 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 208 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 209 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 214 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 215 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 220 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 221 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 230 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 231 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 236 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 241 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 242 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 243 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 248 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 249 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 250 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 251 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 252 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 253 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 254 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 259 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 264 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 265 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 266 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 267 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 268 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 269 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 270 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 275 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 276 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 277 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 282 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 283 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 284 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 285 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 286 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 287 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 288 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 293 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 294 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 295 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 296 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 297 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 298 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 299 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 300 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 301 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 302 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 303 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 304 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 305 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 306 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 307 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 312 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 313 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 314 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 315 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 320 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 321 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 326 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 327 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 328 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 329 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 330 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 335 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 336 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 337 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 338 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 339 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 344 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 345 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 346 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 351 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 352 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 353 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 354 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 355 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 356 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 357 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 362 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 363 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 364 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 369 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 370 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 375 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 376 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 377 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 378 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 379 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 380 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 381 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 382 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 383 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 384 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 389 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 390 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 395 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 396 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 397 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 398 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 399 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 400 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 401 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 402 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 403 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 404 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 409 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 410 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 411 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 416 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 417 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 418 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 423 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 424 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 429 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 430 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 431 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 436 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 437 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 438 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 439 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 440 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 441 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 442 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 447 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 448 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 449 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 450 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 451 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 452 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 453 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 454 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 455 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 456 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 457 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 458 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 459 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 460 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 461 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 462 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 463 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 464 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 465 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 466 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 467 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 468 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 469 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 470 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 471 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 472 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 473 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 474 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 475 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 476 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 477 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 478 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 479 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 480 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 481 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 482 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 483 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 484 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 485 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 486 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 491 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 492 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 493 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 498 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 499 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 500 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 501 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 506 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 507 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 508 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 509 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 510 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 511 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 512 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 513 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 514 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 515 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 516 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 517 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 518 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 519 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 520 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 521 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 522 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 523 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 524 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 525 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 526 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 527 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 528 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 529 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 534 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 535 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 536 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 541 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 542 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 543 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 544 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 545 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 546 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 547 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 548 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 549 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 550 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 551 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 552 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 553 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 554 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 555 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 556 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 557 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 558 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 559 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 560 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 561 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 562 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 563 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 564 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 565 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 566 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 567 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 568 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 569 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 570 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 571 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 572 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 573 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 574 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 575 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 576 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 577 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 578 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 583 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 584 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 585 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 589 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 590 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo122_s20.cif b/soup/screen/mmifs/denovo122_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d1e6f902f6c795e346f871d25047464312846c4f --- /dev/null +++ b/soup/screen/mmifs/denovo122_s20.cif @@ -0,0 +1,622 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 11 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 12 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 25 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 26 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 27 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 32 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 37 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 38 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 39 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 40 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 41 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 46 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 47 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 48 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 49 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 54 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 55 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 56 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 61 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 62 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 63 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 64 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 65 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 66 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 67 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 72 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 73 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 74 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 79 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 80 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 81 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 82 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 87 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 92 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 93 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 94 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 95 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 96 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 97 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 98 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 103 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 104 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 105 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 106 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 111 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 112 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 121 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 122 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 123 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 124 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 125 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 130 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 131 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 132 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 137 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 138 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 139 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 140 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 141 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 142 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 143 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 144 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 145 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 150 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 151 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 152 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 157 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 158 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 159 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 160 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 165 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 166 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 167 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 172 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 173 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 174 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 175 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 176 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 177 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 178 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 179 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 180 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 185 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 186 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 191 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 192 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 193 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 194 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 195 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 200 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 201 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 206 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 207 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 212 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 213 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 214 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 215 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 216 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 221 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 222 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 223 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 228 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 229 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 230 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 231 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 232 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 233 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 234 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 239 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 240 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 241 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 250 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 251 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 252 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 253 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 254 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 255 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 256 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 257 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 258 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 259 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 260 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 265 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 266 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 267 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 268 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 269 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 274 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 275 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 276 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 277 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 278 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 279 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 280 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 281 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 282 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 283 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 284 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 285 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 290 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 295 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 296 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 297 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 298 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 299 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 304 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 305 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 306 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 307 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 308 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 309 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 310 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 319 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 320 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 321 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 326 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 327 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 328 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 329 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 330 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 331 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 332 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 337 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 338 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 339 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 340 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 341 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 342 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 343 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 344 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 345 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 346 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 347 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 348 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 349 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 350 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 355 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 356 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 357 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 362 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 363 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 368 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 369 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 370 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 379 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 380 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 381 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 386 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 387 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 388 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 389 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 390 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 391 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 392 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 393 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 394 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 399 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 400 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 401 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 402 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 403 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 408 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 409 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 410 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 411 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 412 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 417 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 418 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 419 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 420 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 421 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 422 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 423 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 424 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 425 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 426 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 427 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 428 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 429 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 430 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 431 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 432 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 433 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 434 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 435 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 436 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 437 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 438 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 439 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 440 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 441 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 442 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 443 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 444 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 445 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 446 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 447 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 448 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 449 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 450 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 451 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 452 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 453 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 454 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 455 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 456 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 457 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 458 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 459 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 460 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 461 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 462 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 463 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 464 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 469 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 470 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 471 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 476 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 477 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 478 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 479 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 480 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 481 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 482 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 483 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 484 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 485 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 486 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 487 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 488 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 489 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 490 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 491 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 492 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 493 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 498 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 499 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 500 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 501 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 502 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 511 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 512 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 513 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 514 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 515 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 516 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 517 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 518 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 519 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 520 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 521 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 526 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 527 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 528 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 529 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 534 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 535 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 536 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 541 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 542 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 543 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 544 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 545 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 546 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 547 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 548 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 549 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 550 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 551 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 552 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 553 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 554 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 555 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 556 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 557 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 558 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 559 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 560 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 561 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 562 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 563 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 564 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 565 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 570 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 571 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 572 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 573 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 574 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 575 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 576 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 577 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 578 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 579 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 580 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 581 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 582 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 583 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 584 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 585 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 586 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 587 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 588 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 593 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 594 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 595 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 596 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 597 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 598 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 599 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 600 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 601 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 602 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 603 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 604 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 605 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 606 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo123_s20.cif b/soup/screen/mmifs/denovo123_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e8995448374afab01677f16dab373c7486be6061 --- /dev/null +++ b/soup/screen/mmifs/denovo123_s20.cif @@ -0,0 +1,585 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 15 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 16 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 27 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 28 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 29 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 34 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 35 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 40 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 41 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 42 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 43 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 48 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 49 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 50 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 55 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 56 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 57 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 58 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 59 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 68 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 69 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 70 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 71 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 72 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 77 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 78 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 79 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 80 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 81 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 86 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 87 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 88 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 93 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 94 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 95 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 100 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 101 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 102 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 103 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 104 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 109 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 110 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 115 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 116 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 121 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 122 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 123 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 124 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 125 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 126 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 127 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 132 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 133 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 134 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 139 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 140 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 141 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 142 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 143 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 148 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 149 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 150 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 155 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 156 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 157 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 162 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 163 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 164 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 165 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 166 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 171 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 172 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 173 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 174 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 175 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 176 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 177 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 178 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 179 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 180 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 181 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 186 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 187 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 188 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 189 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 194 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 195 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 196 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 197 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 198 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 199 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 200 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 201 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 202 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 203 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 204 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 209 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 210 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 211 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 212 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 213 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 214 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 215 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 216 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 217 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 222 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 223 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 224 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 225 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 226 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 227 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 228 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 229 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 230 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 231 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 232 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 233 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 234 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 235 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 236 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 237 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 238 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 239 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 240 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 241 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 242 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 243 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 244 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 245 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 246 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 247 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 248 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 249 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 250 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 251 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 252 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 253 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 254 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 255 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 256 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 257 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 258 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 259 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 260 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 261 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 266 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 267 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 268 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 269 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 270 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 271 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 272 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 273 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 274 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 275 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 276 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 277 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 278 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 279 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 280 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 281 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 282 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 283 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 284 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 285 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 286 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 287 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 288 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 289 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 290 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 291 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 292 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 293 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 294 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 295 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 296 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 301 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 302 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 303 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 304 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 305 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 306 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 307 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 308 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 309 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 310 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 311 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 312 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 313 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 314 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 315 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 316 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 317 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 318 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 319 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 320 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 321 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 322 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 323 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 324 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 325 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 326 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 327 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 328 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 329 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 330 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 331 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 332 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 333 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 334 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 335 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 336 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 337 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 338 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 339 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 340 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 341 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 342 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 343 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 344 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 345 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 346 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 347 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 348 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 349 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 350 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 351 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 352 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 353 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 354 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 355 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 356 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 357 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 358 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 359 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 360 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 361 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 362 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 363 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 364 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 365 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 366 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 367 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 368 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 369 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 370 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 375 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 376 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 377 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 378 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 379 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 380 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 381 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 382 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 383 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 384 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 385 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 386 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 387 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 388 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 389 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 390 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 391 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 392 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 393 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 394 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 395 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 396 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 397 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 402 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 407 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 408 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 409 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 410 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 411 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 412 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 413 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 414 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 415 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 416 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 417 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 418 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 419 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 420 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 421 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 422 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 423 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 424 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 425 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 426 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 427 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 428 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 429 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 430 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 431 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 432 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 433 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 434 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 435 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 436 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 437 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 438 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 439 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 440 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 441 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 442 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 443 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 444 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 445 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 446 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 451 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 452 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 453 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 454 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 455 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 456 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 457 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 458 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 459 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 460 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 461 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 462 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 463 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 464 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 465 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 466 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 471 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 472 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 473 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 474 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 475 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 480 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 481 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 482 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 483 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 484 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 485 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 486 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 487 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 492 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 493 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 494 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 499 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 500 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 501 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 502 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 507 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 508 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 509 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 510 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 511 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 512 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 513 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 514 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 515 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 516 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 517 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 518 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 523 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 524 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 525 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 526 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 527 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 528 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 529 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 530 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 531 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 532 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 533 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 534 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 535 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 536 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 537 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 538 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 539 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 540 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 541 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 542 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 543 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 548 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 549 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 550 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 551 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 556 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 557 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 558 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 559 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 560 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 561 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 562 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 563 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 564 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 565 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 566 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 567 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 568 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 569 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo124_s20.cif b/soup/screen/mmifs/denovo124_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..1ef57ecfb44ce7e3409514fbc1b5c09fa3a90c2c --- /dev/null +++ b/soup/screen/mmifs/denovo124_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 14 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 15 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 16 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 21 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 22 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 23 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 24 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 25 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 30 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 31 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 32 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 33 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 34 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 35 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 36 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 41 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 42 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 43 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 44 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 45 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 46 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 47 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 48 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 49 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 50 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 51 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 52 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 53 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 54 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 55 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 56 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 57 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 58 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 59 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 60 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 61 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 62 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 63 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 64 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 65 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 66 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 67 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 68 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 69 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 70 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 71 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 72 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 73 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 74 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 75 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 76 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 81 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 82 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 83 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 84 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 89 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 90 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 91 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 92 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 93 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 94 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 95 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 96 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 97 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 98 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 99 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 104 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 105 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 106 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 107 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 108 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 109 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 110 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 115 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 116 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 117 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 122 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 123 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 128 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 129 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 130 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 139 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 140 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 141 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 142 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 147 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 152 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 153 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 154 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 155 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 156 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 161 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 162 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 163 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 164 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 177 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 182 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 183 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 184 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 185 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 186 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 187 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 188 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 193 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 194 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 195 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 200 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 201 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 202 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 203 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 204 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 205 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 206 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 211 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 212 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 213 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 218 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 219 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 220 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 221 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 222 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 227 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 228 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 233 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 234 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 235 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 244 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 245 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 246 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 247 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 248 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 253 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 254 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 255 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 256 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 257 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 262 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 263 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 264 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 265 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 266 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 267 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 268 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 269 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 270 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 271 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 272 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 273 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 274 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 275 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 276 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 277 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 278 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 279 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 280 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 281 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 282 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 287 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 288 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 289 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 290 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 291 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 292 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 293 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 294 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 295 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 296 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 297 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 298 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 299 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 300 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 301 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 302 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 303 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 304 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 305 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 306 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 307 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 308 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 309 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 310 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 315 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 316 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 317 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 318 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 319 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 324 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 325 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 326 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 327 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 328 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 329 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 330 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 331 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 332 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 333 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 334 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 335 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 336 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 337 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 338 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 343 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 344 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 345 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 350 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 351 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 352 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 353 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 354 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 359 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 360 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 361 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 362 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 363 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 368 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 369 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 370 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 371 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 372 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 373 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 374 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 379 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 380 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 381 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 382 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 383 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 384 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 385 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 386 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 387 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 388 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 389 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 390 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 391 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 392 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 393 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 394 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 395 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 396 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 397 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 398 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 399 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 400 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 401 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 402 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 403 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 404 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 405 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 406 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 407 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 408 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 409 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 410 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 411 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 412 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 413 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 414 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 415 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 416 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 417 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 418 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 419 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 420 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 425 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 426 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 427 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 428 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 429 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 430 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 431 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 432 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 433 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 434 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 435 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 436 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 437 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 438 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 439 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 444 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 449 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 450 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 451 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 456 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 457 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 458 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 459 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 460 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 465 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 466 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 467 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 468 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 469 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 470 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 471 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 472 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 473 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 474 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 475 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 476 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 477 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 478 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 479 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 480 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 481 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 482 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 483 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 484 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 485 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 486 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 487 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 488 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 489 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 490 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 491 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 492 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 493 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 494 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 495 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 496 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 497 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 498 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 499 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 500 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 501 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 502 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 503 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 504 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 505 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 506 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 507 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 508 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 509 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 510 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 511 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 512 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 513 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 514 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 519 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 520 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 521 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 522 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 523 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 528 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 529 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 530 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 535 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 536 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 537 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 542 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 543 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 544 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 545 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 546 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 547 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 548 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 549 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 550 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 555 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 556 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 557 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 558 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 559 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 560 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 561 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 562 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 563 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 564 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 565 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 566 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 571 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 572 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 577 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 578 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 579 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 580 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 581 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 582 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 583 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 584 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 585 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo125_s20.cif b/soup/screen/mmifs/denovo125_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c4cc7bd6b31459f12c29627100e40dc1a9d57b88 --- /dev/null +++ b/soup/screen/mmifs/denovo125_s20.cif @@ -0,0 +1,589 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 17 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 18 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 19 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 20 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 21 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 26 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 27 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 28 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 33 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 34 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 35 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 36 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 41 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 42 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 43 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 44 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 45 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 46 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 47 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 48 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 49 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 50 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 51 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 52 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 61 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 62 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 63 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 64 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 65 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 66 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 67 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 68 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 69 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 70 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 71 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 72 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 73 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 74 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 79 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 84 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 85 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 86 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 87 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 88 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 89 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 90 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 95 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 96 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 97 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 98 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 99 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 100 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 101 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 102 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 103 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 104 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 105 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 106 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 111 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 112 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 113 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 122 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 123 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 124 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 125 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 130 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 131 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 136 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 137 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 142 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 147 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 148 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 149 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 154 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 155 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 160 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 161 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 162 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 163 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 164 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 169 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 170 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 171 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 176 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 177 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 178 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 179 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 180 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 185 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 190 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 191 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 192 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 193 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 198 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 199 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 200 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 205 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 206 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 211 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 212 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 217 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 218 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 219 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 224 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 225 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 226 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 227 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 228 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 229 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 230 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 239 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 240 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 241 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 242 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 243 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 248 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 249 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 254 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 255 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 256 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 257 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 258 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 259 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 260 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 265 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 266 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 267 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 268 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 269 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 270 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 271 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 272 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 273 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 274 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 275 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 276 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 277 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 278 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 279 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 280 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 281 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 282 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 283 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 284 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 285 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 286 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 287 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 288 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 289 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 290 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 291 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 292 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 293 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 294 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 295 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 296 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 297 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 302 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 303 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 304 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 305 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 306 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 307 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 308 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 309 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 310 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 311 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 312 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 313 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 314 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 315 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 316 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 317 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 318 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 319 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 320 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 321 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 322 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 323 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 324 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 325 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 326 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 327 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 328 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 329 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 330 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 331 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 332 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 333 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 334 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 335 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 336 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 337 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 338 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 339 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 340 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 341 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 342 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 343 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 344 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 345 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 346 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 347 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 348 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 349 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 350 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 351 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 352 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 353 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 354 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 355 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 356 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 357 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 362 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 363 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 364 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 369 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 370 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 375 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 376 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 377 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 378 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 379 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 380 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 381 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 382 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 383 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 384 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 385 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 386 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 387 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 388 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 389 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 390 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 391 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 392 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 393 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 398 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 399 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 400 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 401 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 402 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 403 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 404 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 405 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 406 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 407 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 412 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 413 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 414 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 415 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 416 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 417 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 418 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 419 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 420 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 421 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 422 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 423 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 424 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 425 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 426 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 427 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 428 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 429 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 430 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 431 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 432 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 433 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 434 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 435 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 440 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 441 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 442 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 443 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 444 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 445 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 446 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 447 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 452 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 453 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 454 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 455 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 460 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 461 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 462 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 463 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 464 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 465 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 466 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 467 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 468 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 469 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 470 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 471 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 472 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 473 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 474 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 475 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 476 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 477 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 478 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 479 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 480 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 481 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 482 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 483 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 484 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 485 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 486 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 487 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 488 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 489 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 490 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 491 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 492 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 493 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 494 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 499 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 500 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 501 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 502 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 507 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 508 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 509 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 510 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 511 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 512 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 513 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 514 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 515 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 516 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 517 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 518 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 519 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 520 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 525 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 526 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 527 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 528 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 529 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 530 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 531 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 532 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 537 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 538 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 539 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 540 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 541 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 542 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 543 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 544 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 545 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 550 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 551 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 552 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 553 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 554 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 555 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 556 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 557 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 558 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 559 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 560 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 561 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 562 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 563 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 564 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 565 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 566 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 567 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 568 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 569 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 570 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 571 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 572 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 573 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo126_s20.cif b/soup/screen/mmifs/denovo126_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..272cb268f643d50a4983820be1c8d988d57f40c0 --- /dev/null +++ b/soup/screen/mmifs/denovo126_s20.cif @@ -0,0 +1,609 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 13 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 14 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 15 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 24 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 25 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 26 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 27 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 28 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 29 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 30 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 31 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 32 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 33 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 34 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 35 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 36 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 37 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 42 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 43 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 44 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 49 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 50 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 55 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 56 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 57 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 58 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 59 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 60 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 61 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 62 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 63 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 64 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 65 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 66 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 67 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 68 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 69 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 70 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 71 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 72 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 73 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 74 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 75 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 76 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 77 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 78 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 79 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 80 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 81 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 82 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 83 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 84 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 85 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 86 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 87 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 88 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 89 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 90 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 91 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 92 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 93 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 94 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 95 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 104 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 105 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 106 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 107 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 108 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 109 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 110 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 111 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 112 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 113 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 114 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 115 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 116 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 117 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 118 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 119 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 120 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 121 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 122 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 127 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 128 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 129 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 130 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 131 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 132 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 133 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 134 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 135 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 136 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 137 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 138 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 139 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 140 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 141 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 142 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 147 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 148 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 149 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 150 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 151 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 152 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 153 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 158 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 159 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 160 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 165 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 166 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 167 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 168 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 169 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 170 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 171 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 172 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 173 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 174 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 175 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 176 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 177 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 178 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 179 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 180 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 185 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 186 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 187 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 188 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 189 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 190 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 191 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 192 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 193 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 194 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 195 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 196 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 197 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 198 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 203 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 204 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 205 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 206 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 207 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 212 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 213 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 214 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 219 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 224 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 225 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 230 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 231 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 232 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 233 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 234 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 239 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 240 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 241 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 242 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 243 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 244 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 245 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 246 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 247 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 248 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 249 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 250 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 251 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 252 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 253 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 254 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 259 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 260 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 261 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 262 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 263 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 264 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 265 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 270 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 271 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 272 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 281 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 282 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 283 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 288 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 289 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 290 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 291 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 296 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 297 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 298 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 299 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 304 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 305 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 310 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 311 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 312 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 313 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 314 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 315 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 316 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 317 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 318 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 323 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 324 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 325 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 326 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 327 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 328 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 329 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 330 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 331 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 332 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 333 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 334 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 335 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 340 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 341 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 342 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 343 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 344 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 345 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 346 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 351 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 352 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 353 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 354 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 355 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 356 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 357 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 358 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 359 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 360 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 361 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 366 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 367 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 368 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 369 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 370 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 375 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 380 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 381 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 382 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 383 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 384 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 389 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 390 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 391 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 392 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 393 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 394 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 395 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 396 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 397 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 398 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 399 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 400 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 401 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 402 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 407 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 408 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 409 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 410 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 411 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 412 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 413 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 414 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 415 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 416 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 417 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 418 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 419 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 420 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 421 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 422 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 423 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 424 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 425 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 426 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 427 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 428 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 429 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 430 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 431 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 432 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 433 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 434 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 435 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 436 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 437 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 438 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 439 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 440 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 441 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 442 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 443 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 444 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 445 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 446 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 447 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 448 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 449 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 450 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 451 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 452 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 453 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 454 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 455 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 456 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 457 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 458 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 459 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 460 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 461 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 462 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 463 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 464 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 469 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 470 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 471 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 472 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 473 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 474 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 475 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 476 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 477 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 478 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 479 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 480 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 481 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 482 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 483 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 484 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 489 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 490 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 491 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 492 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 493 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 494 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 495 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 496 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 497 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 498 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 499 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 500 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 501 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 502 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 503 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 504 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 505 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 506 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 507 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 508 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 509 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 510 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 515 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 516 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 517 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 518 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 519 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 520 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 521 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 522 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 523 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 524 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 525 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 526 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 527 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 528 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 529 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 530 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 531 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 532 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 533 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 534 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 535 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 536 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 537 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 538 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 539 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 544 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 545 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 546 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 547 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 548 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 549 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 550 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 551 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 552 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 553 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 554 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 555 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 556 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 557 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 558 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 559 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 560 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 561 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 562 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 563 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 564 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 565 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 566 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 567 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 568 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 569 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 570 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 575 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 576 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 577 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 578 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 583 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 584 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 585 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 586 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 587 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 588 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 589 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 590 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 591 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 592 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 593 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo127_s20.cif b/soup/screen/mmifs/denovo127_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..21b18946c3e7372ba2c4d9dc7b652203062f1cdf --- /dev/null +++ b/soup/screen/mmifs/denovo127_s20.cif @@ -0,0 +1,649 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 15 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 16 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 17 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 18 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 19 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 24 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 25 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 26 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 27 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 28 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 33 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 34 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 35 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 36 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 37 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 42 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 51 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 52 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 53 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 58 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 59 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 64 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 65 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 66 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 71 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 72 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 73 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 74 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 75 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 76 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 77 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 86 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 87 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 88 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 93 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 94 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 95 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 100 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 101 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 102 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 107 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 108 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 109 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 110 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 115 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 116 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 117 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 118 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 119 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 124 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 125 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 126 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 127 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 128 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 129 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 130 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 135 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 136 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 137 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 138 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 139 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 140 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 141 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 146 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 147 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 148 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 153 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 154 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 155 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 160 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 165 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 170 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 171 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 172 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 173 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 174 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 175 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 176 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 181 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 182 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 183 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 184 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 185 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 190 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 191 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 192 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 193 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 198 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 199 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 200 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 201 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 202 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 203 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 204 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 205 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 206 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 207 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 208 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 213 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 214 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 215 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 220 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 221 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 222 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 223 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 224 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 229 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 230 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 231 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 232 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 233 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 234 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 235 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 236 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 237 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 238 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 239 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 240 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 241 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 242 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 243 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 244 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 245 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 246 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 247 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 248 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 249 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 250 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 251 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 252 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 253 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 254 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 255 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 256 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 257 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 258 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 259 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 260 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 261 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 262 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 263 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 264 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 265 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 266 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 267 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 268 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 269 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 270 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 275 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 280 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 281 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 282 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 283 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 288 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 289 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 290 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 291 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 296 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 297 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 298 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 299 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 300 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 301 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 302 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 303 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 304 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 305 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 306 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 307 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 312 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 313 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 314 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 315 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 316 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 317 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 318 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 319 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 320 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 321 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 322 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 323 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 324 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 325 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 326 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 327 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 328 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 329 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 330 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 331 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 332 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 333 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 334 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 335 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 336 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 337 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 338 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 339 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 340 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 341 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 342 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 343 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 344 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 345 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 346 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 347 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 348 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 349 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 350 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 351 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 352 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 353 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 354 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 355 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 356 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 357 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 358 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 359 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 360 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 361 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 362 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 367 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 368 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 369 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 370 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 371 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 372 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 373 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 374 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 375 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 376 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 377 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 378 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 379 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 380 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 381 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 382 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 383 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 384 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 385 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 386 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 387 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 388 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 389 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 390 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 391 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 392 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 393 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 394 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 395 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 396 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 397 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 398 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 399 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 400 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 401 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 402 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 403 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 404 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 405 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 406 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 407 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 408 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 409 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 410 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 411 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 412 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 413 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 414 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 415 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 416 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 417 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 418 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 419 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 420 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 421 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 422 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 423 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 424 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 425 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 426 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 427 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 428 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 429 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 430 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 431 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 432 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 433 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 434 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 435 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 436 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 437 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 438 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 439 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 440 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 441 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 442 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 443 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 444 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 445 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 446 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 447 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 448 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 449 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 450 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 451 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 452 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 453 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 454 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 455 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 456 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 457 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 458 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 459 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 460 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 461 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 462 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 463 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 464 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 465 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 466 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 467 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 468 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 469 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 470 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 471 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 472 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 473 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 474 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 475 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 476 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 477 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 478 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 479 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 480 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 481 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 482 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 483 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 484 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 485 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 486 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 487 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 488 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 489 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 490 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 491 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 492 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 493 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 494 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 495 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 496 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 497 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 498 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 499 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 500 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 501 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 502 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 503 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 504 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 505 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 506 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 507 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 508 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 509 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 510 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 511 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 512 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 513 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 514 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 515 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 516 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 517 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 518 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 519 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 520 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 521 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 522 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 523 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 524 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 525 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 526 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 527 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 528 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 529 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 530 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 531 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 532 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 533 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 534 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 535 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 536 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 537 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 538 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 539 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 540 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 541 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 542 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 543 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 544 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 545 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 546 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 547 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 548 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 549 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 550 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 551 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 552 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 553 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 554 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 555 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 556 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 557 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 558 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 559 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 560 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 561 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 562 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 563 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 564 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 565 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 566 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 567 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 568 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 569 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 570 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 571 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 572 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 573 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 574 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 575 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 576 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 577 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 578 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 579 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 580 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 581 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 582 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 583 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 584 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 585 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 586 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 587 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 588 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 589 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 590 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 591 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 592 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 593 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 594 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 595 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 596 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 597 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 598 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 599 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 600 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 601 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 602 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 603 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 604 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 605 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 606 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 607 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 608 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 609 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 610 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 611 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 612 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 613 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 614 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 615 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 616 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 617 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 618 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 619 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 620 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 621 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 622 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 623 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 624 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 625 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 626 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 627 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 628 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 629 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 630 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 631 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 632 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 633 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo128_s20.cif b/soup/screen/mmifs/denovo128_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f7994f3a956bfa51c3e62416b27cf7ce6782fff1 --- /dev/null +++ b/soup/screen/mmifs/denovo128_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 12 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 13 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 14 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 15 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 16 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 17 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 18 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 27 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 28 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 29 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 30 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 35 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 36 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 41 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 42 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 43 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 48 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 49 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 50 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 51 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 52 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 53 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 54 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 59 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 60 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 61 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 66 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 67 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 68 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 69 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 70 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 75 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 76 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 77 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 78 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 79 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 80 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 81 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 86 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 87 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 88 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 89 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 90 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 91 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 92 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 93 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 94 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 95 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 96 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 97 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 98 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 99 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 100 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 101 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 102 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 103 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 104 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 105 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 106 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 107 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 112 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 113 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 114 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 115 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 116 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 117 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 118 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 119 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 120 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 125 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 126 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 127 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 128 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 129 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 134 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 135 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 136 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 137 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 138 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 139 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 140 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 141 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 142 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 143 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 144 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 149 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 150 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 151 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 152 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 157 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 158 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 159 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 160 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 161 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 162 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 163 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 168 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 169 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 174 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 175 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 176 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 181 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 182 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 183 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 184 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 185 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 186 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 187 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 192 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 193 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 194 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 195 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 196 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 197 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 198 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 203 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 204 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 205 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 206 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 207 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 208 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 209 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 210 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 211 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 212 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 213 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 214 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 215 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 216 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 217 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 218 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 219 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 220 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 221 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 222 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 223 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 224 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 225 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 226 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 227 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 228 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 229 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 230 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 231 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 232 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 233 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 234 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 235 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 236 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 237 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 238 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 239 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 240 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 241 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 242 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 243 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 244 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 245 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 246 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 247 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 248 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 249 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 250 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 251 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 252 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 253 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 254 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 255 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 256 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 257 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 258 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 259 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 260 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 261 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 262 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 263 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 264 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 265 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 266 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 267 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 268 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 269 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 270 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 271 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 272 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 273 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 274 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 275 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 276 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 277 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 278 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 279 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 284 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 285 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 286 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 287 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 288 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 289 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 290 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 291 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 292 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 293 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 294 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 295 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 296 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 297 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 298 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 299 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 300 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 301 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 302 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 303 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 304 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 305 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 306 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 307 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 308 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 309 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 310 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 311 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 312 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 313 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 314 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 315 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 316 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 317 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 318 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 319 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 320 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 321 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 322 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 323 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 324 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 325 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 326 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 327 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 328 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 329 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 330 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 331 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 332 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 333 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 334 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 335 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 336 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 337 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 338 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 339 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 340 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 341 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 342 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 343 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 344 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 345 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 346 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 347 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 348 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 349 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 350 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 351 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 352 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 353 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 354 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 355 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 356 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 357 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 358 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 359 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 360 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 361 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 362 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 367 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 368 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 369 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 370 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 371 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 372 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 373 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 374 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 375 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 376 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 377 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 378 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 379 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 380 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 381 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 382 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 383 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 384 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 385 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 386 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 387 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 388 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 389 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 390 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 391 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 392 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 393 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 394 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 395 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 396 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 397 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 398 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 399 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 400 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 401 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 402 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 403 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 404 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 405 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 406 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 411 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 412 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 413 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 414 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 415 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 416 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 417 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 418 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 419 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 420 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 421 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 422 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 423 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 424 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 425 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 426 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 427 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 428 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 429 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 430 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 431 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 432 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 433 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 434 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 435 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 436 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 437 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 438 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 439 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 440 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 441 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 442 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 443 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 444 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 445 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 446 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 447 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 448 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 449 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 450 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 451 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 452 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 453 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 454 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 455 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 456 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 457 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 458 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 459 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 460 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 461 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 462 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 463 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 464 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 465 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 466 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 467 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 468 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 469 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 470 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 471 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 476 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 477 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 478 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 479 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 480 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 481 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 482 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 483 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 484 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 485 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 486 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 487 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 488 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 489 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 494 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 495 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 496 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 497 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 498 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 499 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 500 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 501 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 502 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 503 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 504 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 505 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 506 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 507 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 508 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 509 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 510 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 511 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 516 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 517 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 518 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 519 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 520 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 521 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 522 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 523 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 524 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 525 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 526 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 527 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 528 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 529 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 530 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 531 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 532 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 533 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 534 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 535 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 536 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 537 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 538 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 539 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 540 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 541 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 542 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 547 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 548 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 549 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 554 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 555 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 556 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 557 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 558 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 559 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 560 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 561 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 562 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 563 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 564 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 565 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 566 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 567 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 568 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 569 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 570 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 571 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 572 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 573 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 574 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 575 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 576 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 577 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 578 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 579 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 580 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 581 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 586 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 587 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 588 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 589 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 590 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 591 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 592 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 593 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 594 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 595 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 596 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo129_s20.cif b/soup/screen/mmifs/denovo129_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..feaa069d55d7e129b2d97ef699b76ed84c40eb29 --- /dev/null +++ b/soup/screen/mmifs/denovo129_s20.cif @@ -0,0 +1,613 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 13 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 14 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 15 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 16 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 29 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 30 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 31 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 32 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 33 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 38 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 39 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 40 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 41 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 42 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 47 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 48 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 49 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 50 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 55 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 56 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 57 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 62 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 67 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 68 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 69 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 70 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 71 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 76 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 77 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 78 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 79 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 80 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 85 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 86 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 87 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 88 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 89 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 90 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 91 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 92 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 93 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 94 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 95 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 96 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 101 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 102 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 103 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 104 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 105 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 106 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 107 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 112 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 113 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 118 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 119 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 120 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 121 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 122 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 123 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 124 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 125 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 126 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 127 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 128 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 133 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 134 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 135 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 136 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 137 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 138 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 139 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 144 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 145 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 146 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 147 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 148 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 153 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 154 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 159 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 160 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 161 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 162 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 163 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 164 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 165 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 170 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 171 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 172 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 173 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 174 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 175 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 176 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 177 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 178 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 179 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 180 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 181 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 182 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 183 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 184 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 185 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 186 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 191 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 192 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 193 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 194 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 195 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 196 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 197 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 198 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 199 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 200 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 201 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 206 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 207 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 208 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 209 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 210 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 211 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 212 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 213 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 214 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 215 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 216 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 217 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 218 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 219 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 220 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 221 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 222 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 223 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 224 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 225 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 226 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 227 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 228 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 229 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 230 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 231 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 232 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 233 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 234 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 235 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 236 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 237 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 238 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 239 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 240 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 241 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 242 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 243 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 244 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 245 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 246 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 247 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 248 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 249 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 258 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 259 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 260 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 261 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 262 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 263 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 264 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 265 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 266 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 267 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 268 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 269 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 274 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 275 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 280 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 285 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 286 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 287 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 292 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 293 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 294 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 299 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 300 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 301 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 302 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 307 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 308 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 313 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 314 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 315 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 316 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 317 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 318 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 319 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 320 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 321 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 322 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 323 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 324 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 325 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 326 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 327 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 328 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 329 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 330 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 331 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 332 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 333 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 334 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 335 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 336 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 337 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 338 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 339 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 340 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 345 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 346 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 347 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 348 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 349 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 354 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 355 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 356 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 357 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 358 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 359 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 360 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 361 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 362 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 363 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 364 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 365 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 366 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 367 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 368 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 369 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 370 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 371 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 372 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 373 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 374 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 375 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 376 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 377 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 378 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 379 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 380 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 381 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 382 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 383 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 384 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 385 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 386 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 387 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 392 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 393 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 394 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 395 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 396 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 397 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 398 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 399 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 400 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 401 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 402 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 403 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 404 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 405 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 406 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 407 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 408 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 409 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 410 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 411 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 412 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 413 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 414 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 415 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 416 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 421 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 422 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 423 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 428 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 429 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 430 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 431 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 432 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 433 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 434 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 435 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 436 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 437 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 438 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 439 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 440 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 441 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 442 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 443 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 444 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 445 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 446 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 451 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 452 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 453 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 454 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 455 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 456 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 457 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 458 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 459 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 460 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 461 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 462 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 463 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 464 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 465 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 466 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 467 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 468 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 473 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 474 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 475 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 476 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 481 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 482 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 483 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 484 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 485 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 486 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 487 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 488 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 489 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 490 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 491 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 492 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 493 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 494 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 495 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 496 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 497 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 498 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 499 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 500 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 501 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 506 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 507 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 508 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 509 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 510 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 511 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 512 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 513 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 514 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 515 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 516 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 517 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 518 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 519 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 520 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 521 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 526 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 527 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 528 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 529 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 534 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 535 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 536 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 541 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 542 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 543 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 544 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 545 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 546 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 547 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 548 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 549 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 550 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 555 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 556 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 557 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 558 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 559 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 560 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 561 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 562 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 563 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 564 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 565 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 566 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 571 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 572 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 573 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 574 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 575 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 576 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 577 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 578 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 579 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 580 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 581 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 582 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 583 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 584 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 589 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 590 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 591 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 592 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 593 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 594 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 595 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 596 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 597 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo12_s20.cif b/soup/screen/mmifs/denovo12_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e9bf3d2af406cd081468679ace30f49711317b94 --- /dev/null +++ b/soup/screen/mmifs/denovo12_s20.cif @@ -0,0 +1,634 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 20 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 21 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 22 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 23 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 24 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 29 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 30 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 31 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 36 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 37 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 38 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 43 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 48 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 49 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 54 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 55 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 56 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 61 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 62 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 63 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 64 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 69 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 70 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 71 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 72 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 73 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 74 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 75 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 80 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 81 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 82 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 83 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 84 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 85 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 86 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 91 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 92 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 93 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 94 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 95 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 100 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 101 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 102 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 107 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 108 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 109 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 110 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 111 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 112 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 113 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 118 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 119 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 120 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 121 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 122 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 123 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 124 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 125 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 126 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 127 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 128 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 129 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 130 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 131 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 132 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 133 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 134 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 135 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 136 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 137 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 138 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 139 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 140 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 141 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 142 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 143 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 144 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 145 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 146 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 147 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 148 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 149 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 150 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 151 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 152 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 153 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 154 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 155 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 156 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 157 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 158 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 159 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 160 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 161 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 162 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 163 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 164 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 165 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 166 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 167 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 168 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 169 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 174 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 175 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 176 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 177 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 178 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 179 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 180 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 181 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 182 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 183 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 184 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 185 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 186 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 187 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 188 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 189 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 190 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 191 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 192 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 193 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 194 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 195 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 196 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 197 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 198 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 199 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 200 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 201 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 202 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 203 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 204 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 205 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 206 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 207 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 208 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 209 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 210 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 211 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 212 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 213 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 214 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 215 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 216 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 217 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 218 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 219 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 220 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 221 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 222 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 223 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 224 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 225 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 226 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 227 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 228 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 229 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 230 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 231 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 232 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 233 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 234 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 235 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 236 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 237 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 238 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 239 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 240 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 241 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 242 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 243 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 244 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 245 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 246 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 247 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 248 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 249 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 250 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 251 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 252 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 253 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 254 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 255 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 256 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 257 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 258 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 259 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 260 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 261 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 262 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 263 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 264 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 265 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 266 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 267 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 268 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 269 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 270 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 271 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 272 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 273 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 274 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 275 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 276 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 277 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 278 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 279 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 280 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 281 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 282 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 283 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 284 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 285 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 286 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 287 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 288 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 289 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 290 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 291 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 292 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 293 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 294 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 295 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 296 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 297 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 298 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 299 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 300 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 301 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 302 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 303 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 304 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 305 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 306 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 307 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 308 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 309 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 310 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 311 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 312 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 313 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 314 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 315 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 316 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 317 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 318 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 319 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 320 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 321 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 322 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 323 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 324 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 325 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 326 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 327 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 328 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 329 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 330 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 331 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 332 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 333 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 334 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 335 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 336 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 337 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 338 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 339 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 340 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 341 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 342 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 343 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 344 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 345 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 346 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 347 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 348 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 349 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 350 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 351 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 352 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 353 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 354 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 355 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 356 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 357 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 358 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 359 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 360 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 361 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 362 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 363 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 364 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 365 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 366 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 367 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 368 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 369 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 370 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 371 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 372 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 373 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 374 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 375 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 376 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 377 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 378 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 379 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 380 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 381 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 382 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 383 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 384 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 385 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 386 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 387 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 388 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 389 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 390 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 391 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 392 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 393 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 394 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 395 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 396 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 397 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 398 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 399 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 400 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 401 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 402 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 403 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 404 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 405 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 406 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 407 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 408 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 409 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 410 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 411 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 412 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 413 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 414 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 415 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 416 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 417 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 418 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 419 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 420 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 421 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 422 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 423 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 424 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 425 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 426 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 427 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 428 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 429 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 430 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 431 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 432 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 433 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 434 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 435 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 436 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 437 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 438 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 439 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 440 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 441 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 442 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 443 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 444 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 445 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 446 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 447 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 448 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 449 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 450 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 451 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 452 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 453 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 454 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 455 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 456 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 457 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 458 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 459 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 460 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 461 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 462 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 463 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 464 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 465 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 466 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 467 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 468 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 469 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 470 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 471 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 472 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 473 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 474 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 475 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 476 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 477 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 478 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 479 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 480 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 481 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 482 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 483 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 484 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 485 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 486 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 487 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 488 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 489 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 490 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 491 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 492 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 493 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 494 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 495 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 496 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 497 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 498 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 499 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 500 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 501 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 502 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 503 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 504 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 505 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 506 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 507 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 508 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 509 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 510 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 511 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 512 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 513 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 514 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 515 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 516 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 517 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 518 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 519 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 520 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 521 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 522 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 523 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 524 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 525 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 526 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 527 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 528 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 529 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 530 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 531 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 532 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 533 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 534 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 535 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 536 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 537 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 538 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 539 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 540 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 541 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 542 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 543 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 544 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 545 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 546 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 547 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 548 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 549 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 550 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 551 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 552 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 553 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 554 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 555 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 556 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 557 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 558 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 559 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 560 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 561 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 562 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 563 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 564 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 565 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 566 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 567 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 568 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 569 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 570 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 571 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 572 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 573 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 574 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 575 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 576 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 577 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 578 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 579 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 580 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 581 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 582 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 583 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 584 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 585 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 586 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 587 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 588 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 589 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 590 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 591 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 592 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 593 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 594 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 595 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 596 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 597 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 598 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 599 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 600 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 601 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 602 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 603 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 604 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 605 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 606 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 607 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 608 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 609 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 610 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 611 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 612 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 613 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 614 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 615 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 616 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 617 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 618 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo130_s20.cif b/soup/screen/mmifs/denovo130_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..9c968b13215bcf072def2d9b361dbf18bfdde8b0 --- /dev/null +++ b/soup/screen/mmifs/denovo130_s20.cif @@ -0,0 +1,592 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 23 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 24 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 25 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 26 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 27 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 28 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 29 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 34 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 35 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 36 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 41 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 42 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 43 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 48 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 49 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 50 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 55 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 56 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 73 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 74 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 75 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 80 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 81 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 82 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 87 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 88 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 89 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 94 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 95 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 100 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 101 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 102 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 107 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 108 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 109 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 110 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 111 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 112 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 113 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 118 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 119 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 120 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 121 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 122 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 127 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 128 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 129 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 130 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 131 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 132 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 133 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 134 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 135 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 136 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 137 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 138 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 139 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 140 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 141 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 142 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 143 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 144 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 145 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 146 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 147 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 148 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 149 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 150 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 151 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 152 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 153 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 154 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 155 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 156 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 157 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 158 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 159 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 160 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 161 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 162 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 163 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 164 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 165 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 166 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 167 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 168 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 169 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 170 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 171 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 172 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 173 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 174 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 175 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 176 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 177 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 178 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 179 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 184 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 185 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 186 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 187 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 188 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 189 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 190 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 191 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 192 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 193 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 194 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 195 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 196 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 197 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 198 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 199 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 200 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 201 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 202 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 203 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 204 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 205 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 206 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 207 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 208 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 209 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 210 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 211 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 212 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 213 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 214 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 215 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 216 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 217 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 218 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 219 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 220 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 221 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 222 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 223 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 224 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 225 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 226 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 227 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 228 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 229 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 230 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 231 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 232 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 233 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 234 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 235 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 236 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 237 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 238 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 239 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 240 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 241 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 242 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 243 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 244 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 245 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 246 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 247 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 248 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 249 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 250 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 251 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 252 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 253 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 254 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 255 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 256 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 257 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 258 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 259 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 260 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 261 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 262 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 263 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 264 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 265 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 266 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 267 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 268 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 269 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 270 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 271 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 272 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 273 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 274 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 275 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 276 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 277 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 278 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 279 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 280 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 281 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 282 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 283 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 284 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 285 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 286 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 287 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 288 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 289 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 290 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 291 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 292 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 293 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 294 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 295 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 296 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 297 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 298 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 299 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 300 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 301 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 302 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 303 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 304 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 305 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 306 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 307 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 308 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 309 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 310 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 311 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 312 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 313 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 314 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 315 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 316 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 317 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 318 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 319 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 320 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 321 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 322 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 323 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 324 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 325 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 326 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 327 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 328 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 329 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 330 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 331 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 332 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 333 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 334 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 335 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 336 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 337 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 338 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 339 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 340 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 341 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 342 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 343 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 344 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 345 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 346 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 347 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 348 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 349 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 350 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 351 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 352 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 353 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 354 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 355 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 356 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 357 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 358 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 359 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 360 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 361 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 362 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 363 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 364 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 365 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 366 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 367 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 368 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 369 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 370 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 371 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 372 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 373 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 378 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 379 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 380 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 385 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 386 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 387 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 392 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 393 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 394 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 399 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 400 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 401 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 402 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 403 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 404 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 405 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 406 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 407 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 408 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 409 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 410 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 411 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 412 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 417 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 418 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 419 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 420 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 421 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 422 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 423 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 424 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 425 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 426 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 427 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 428 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 429 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 430 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 431 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 432 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 433 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 434 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 435 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 436 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 437 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 438 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 439 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 440 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 441 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 442 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 443 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 444 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 445 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 446 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 451 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 452 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 457 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 458 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 459 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 464 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 465 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 466 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 467 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 468 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 469 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 470 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 471 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 472 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 473 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 474 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 475 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 476 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 477 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 478 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 479 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 480 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 481 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 482 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 483 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 484 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 485 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 486 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 487 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 488 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 489 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 490 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 491 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 492 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 493 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 494 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 495 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 496 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 497 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 498 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 499 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 500 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 501 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 502 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 503 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 504 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 509 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 510 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 511 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 516 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 517 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 518 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 519 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 524 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 525 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 526 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 527 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 528 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 533 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 534 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 535 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 536 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 537 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 538 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 539 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 540 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 541 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 542 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 543 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 544 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 545 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 550 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 551 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 552 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 553 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 554 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 555 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 556 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 557 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 558 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 559 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 560 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 561 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 562 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 567 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 568 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 569 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 570 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 575 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 576 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo131_s20.cif b/soup/screen/mmifs/denovo131_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f6c2f08ec8b1c6c4ec2d1cd1a7c166d28caca0f1 --- /dev/null +++ b/soup/screen/mmifs/denovo131_s20.cif @@ -0,0 +1,588 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 10 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 11 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 12 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 13 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 18 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 19 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 20 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 21 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 26 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 27 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 28 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 33 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 34 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 39 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 40 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 41 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 42 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 47 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 52 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 53 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 54 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 59 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 60 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 61 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 62 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 63 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 64 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 65 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 70 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 71 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 72 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 73 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 74 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 79 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 80 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 81 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 86 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 87 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 88 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 89 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 90 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 95 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 96 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 97 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 102 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 103 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 104 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 109 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 110 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 111 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 124 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 125 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 126 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 131 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 132 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 133 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 134 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 135 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 140 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 141 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 142 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 147 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 148 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 149 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 154 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 159 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 160 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 161 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 162 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 163 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 164 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 165 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 166 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 167 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 172 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 173 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 174 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 175 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 176 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 181 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 182 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 183 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 184 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 185 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 190 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 191 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 192 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 193 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 194 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 195 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 196 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 197 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 198 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 199 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 200 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 201 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 202 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 207 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 208 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 209 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 210 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 211 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 212 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 213 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 218 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 219 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 220 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 221 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 222 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 223 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 224 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 225 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 226 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 227 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 228 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 229 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 230 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 231 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 232 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 233 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 238 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 239 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 244 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 249 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 250 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 251 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 252 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 253 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 254 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 255 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 256 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 257 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 258 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 259 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 260 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 261 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 262 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 263 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 264 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 265 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 266 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 267 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 272 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 273 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 278 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 279 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 280 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 281 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 282 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 283 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 284 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 285 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 286 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 287 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 288 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 289 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 290 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 291 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 292 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 293 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 294 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 295 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 296 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 297 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 298 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 299 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 300 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 301 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 302 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 303 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 304 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 305 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 310 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 311 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 312 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 313 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 314 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 315 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 316 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 317 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 318 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 319 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 320 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 321 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 322 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 323 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 324 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 325 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 326 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 327 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 328 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 329 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 330 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 331 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 332 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 333 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 334 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 335 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 336 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 337 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 338 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 339 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 340 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 341 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 342 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 343 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 344 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 345 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 346 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 347 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 348 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 349 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 350 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 351 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 352 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 353 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 354 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 355 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 356 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 357 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 358 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 359 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 360 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 361 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 362 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 363 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 364 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 365 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 366 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 367 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 368 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 369 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 370 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 371 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 372 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 373 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 374 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 375 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 376 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 377 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 378 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 379 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 380 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 381 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 382 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 383 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 384 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 385 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 386 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 387 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 388 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 389 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 390 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 391 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 392 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 393 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 394 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 395 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 396 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 397 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 398 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 399 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 400 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 401 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 402 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 403 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 404 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 405 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 406 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 407 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 412 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 413 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 414 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 415 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 416 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 417 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 418 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 419 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 420 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 421 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 422 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 423 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 424 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 425 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 426 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 427 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 428 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 429 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 430 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 431 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 432 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 433 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 434 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 435 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 436 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 437 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 438 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 439 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 440 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 441 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 442 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 443 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 444 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 445 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 446 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 451 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 452 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 453 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 454 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 455 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 460 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 465 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 466 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 467 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 468 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 469 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 470 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 471 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 472 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 473 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 474 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 475 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 476 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 477 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 478 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 479 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 480 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 481 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 482 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 483 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 484 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 485 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 486 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 487 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 488 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 489 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 490 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 491 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 492 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 493 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 494 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 495 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 496 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 497 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 498 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 499 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 500 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 501 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 502 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 503 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 504 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 505 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 506 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 507 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 512 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 513 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 514 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 519 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 520 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 521 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 522 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 523 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 524 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 525 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 526 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 527 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 528 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 529 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 530 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 531 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 532 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 533 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 534 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 535 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 536 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 537 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 538 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 539 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 540 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 541 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 542 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 543 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 544 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 545 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 546 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 547 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 548 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 549 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 550 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 551 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 552 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 553 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 554 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 555 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 556 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 557 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 558 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 559 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 560 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 561 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 562 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 563 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 564 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 565 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 566 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 567 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 568 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 569 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 570 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 571 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 572 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo132_s20.cif b/soup/screen/mmifs/denovo132_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..296f2b66ae423fc23bad3fbe804605d27700aa5f --- /dev/null +++ b/soup/screen/mmifs/denovo132_s20.cif @@ -0,0 +1,602 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 15 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 16 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 17 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 18 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 19 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 24 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 29 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 30 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 31 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 36 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 37 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 54 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 55 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 56 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 61 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 62 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 63 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 64 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 65 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 70 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 75 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 76 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 77 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 78 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 79 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 80 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 81 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 86 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 87 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 88 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 89 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 94 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 99 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 100 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 101 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 106 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 107 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 108 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 109 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 110 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 111 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 112 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 117 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 118 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 119 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 124 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 125 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 126 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 135 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 136 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 137 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 142 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 143 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 144 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 145 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 146 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 151 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 152 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 153 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 158 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 159 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 160 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 161 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 162 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 167 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 168 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 169 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 174 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 179 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 180 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 181 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 182 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 183 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 184 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 185 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 186 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 187 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 188 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 189 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 190 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 191 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 192 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 193 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 194 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 195 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 196 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 197 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 198 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 199 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 200 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 201 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 202 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 203 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 204 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 205 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 206 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 207 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 212 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 213 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 214 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 215 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 216 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 221 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 222 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 223 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 228 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 229 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 230 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 235 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 236 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 237 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 238 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 239 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 240 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 241 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 242 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 243 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 244 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 245 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 246 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 247 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 248 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 249 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 254 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 255 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 256 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 257 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 258 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 259 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 260 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 261 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 262 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 263 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 264 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 265 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 266 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 267 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 268 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 269 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 274 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 279 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 280 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 281 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 282 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 283 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 284 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 285 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 290 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 291 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 292 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 297 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 298 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 299 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 304 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 305 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 306 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 307 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 308 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 309 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 310 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 315 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 316 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 317 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 322 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 323 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 324 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 325 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 326 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 327 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 332 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 333 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 334 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 335 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 336 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 337 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 338 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 343 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 344 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 345 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 346 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 351 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 352 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 353 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 354 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 355 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 356 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 357 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 362 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 367 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 368 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 369 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 370 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 379 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 380 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 381 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 386 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 387 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 388 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 389 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 390 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 395 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 396 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 401 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 402 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 403 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 404 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 409 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 410 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 411 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 416 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 417 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 418 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 419 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 424 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 429 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 430 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 435 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 436 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 437 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 438 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 439 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 440 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 441 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 442 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 443 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 444 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 445 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 446 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 447 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 452 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 453 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 454 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 455 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 456 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 457 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 458 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 459 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 460 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 461 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 462 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 463 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 464 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 465 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 466 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 467 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 468 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 469 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 470 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 471 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 472 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 477 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 478 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 479 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 480 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 481 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 482 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 483 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 484 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 485 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 486 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 487 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 492 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 493 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 494 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 495 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 496 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 497 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 498 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 503 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 504 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 505 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 506 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 507 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 508 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 509 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 510 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 511 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 512 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 513 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 514 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 515 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 516 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 517 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 518 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 519 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 520 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 521 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 522 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 523 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 524 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 525 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 526 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 527 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 528 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 529 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 530 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 531 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 532 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 533 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 534 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 535 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 536 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 537 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 538 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 539 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 540 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 541 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 542 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 543 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 544 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 545 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 546 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 547 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 548 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 549 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 550 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 551 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 552 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 553 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 554 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 559 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 560 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 561 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 562 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 563 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 564 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 565 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 566 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 567 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 568 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 569 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 570 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 575 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 576 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 577 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 578 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 579 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 580 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 581 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 582 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 583 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 584 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 585 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 586 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo133_s20.cif b/soup/screen/mmifs/denovo133_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ef787ca02ae0075b73b3a384786f76631344883f --- /dev/null +++ b/soup/screen/mmifs/denovo133_s20.cif @@ -0,0 +1,564 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 27 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 28 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 29 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 34 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 35 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 40 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 45 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 46 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 47 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 48 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 49 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 54 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 55 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 56 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 57 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 62 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 63 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 64 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 69 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 74 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 75 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 76 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 81 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 82 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 87 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 88 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 89 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 94 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 95 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 96 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 97 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 102 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 103 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 104 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 105 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 106 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 107 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 108 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 109 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 110 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 111 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 112 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 113 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 114 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 119 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 120 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 121 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 122 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 123 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 124 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 125 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 126 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 127 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 128 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 129 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 130 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 131 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 132 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 133 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 134 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 135 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 136 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 137 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 138 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 139 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 140 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 141 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 142 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 143 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 144 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 145 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 150 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 151 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 152 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 153 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 154 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 155 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 156 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 157 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 158 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 159 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 160 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 161 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 162 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 163 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 164 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 165 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 166 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 167 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 168 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 169 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 170 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 171 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 172 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 173 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 174 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 175 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 176 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 177 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 178 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 179 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 184 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 185 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 186 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 187 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 188 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 189 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 190 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 191 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 192 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 193 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 194 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 195 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 196 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 197 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 198 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 199 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 200 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 201 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 202 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 203 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 204 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 205 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 206 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 207 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 208 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 209 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 210 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 211 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 212 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 213 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 214 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 215 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 216 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 217 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 218 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 219 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 220 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 221 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 222 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 227 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 228 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 229 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 230 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 231 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 232 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 233 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 234 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 235 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 236 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 237 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 238 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 239 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 240 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 241 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 242 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 243 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 244 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 245 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 246 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 247 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 248 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 249 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 250 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 251 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 252 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 253 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 254 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 255 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 256 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 257 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 258 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 259 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 260 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 261 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 262 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 263 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 264 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 265 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 266 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 267 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 268 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 269 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 270 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 271 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 272 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 273 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 274 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 275 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 276 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 277 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 278 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 279 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 280 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 281 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 282 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 283 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 284 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 285 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 286 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 287 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 288 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 289 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 290 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 291 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 292 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 293 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 294 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 295 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 296 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 297 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 298 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 299 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 300 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 301 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 302 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 303 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 304 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 305 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 306 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 307 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 308 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 309 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 310 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 311 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 312 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 313 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 314 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 315 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 316 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 317 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 318 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 319 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 320 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 321 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 322 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 323 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 324 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 325 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 326 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 327 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 328 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 329 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 330 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 331 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 332 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 333 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 334 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 335 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 336 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 337 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 338 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 339 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 340 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 341 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 342 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 343 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 344 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 345 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 346 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 347 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 348 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 349 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 350 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 351 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 352 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 353 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 354 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 355 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 356 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 357 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 358 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 359 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 360 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 361 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 362 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 363 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 364 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 365 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 366 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 367 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 368 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 369 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 370 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 371 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 372 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 373 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 374 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 375 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 376 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 377 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 378 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 379 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 380 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 381 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 382 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 383 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 384 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 385 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 386 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 387 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 388 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 389 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 390 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 391 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 392 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 393 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 394 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 395 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 396 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 397 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 398 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 399 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 400 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 401 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 402 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 403 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 404 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 405 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 406 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 407 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 408 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 409 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 410 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 411 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 412 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 413 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 414 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 415 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 416 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 417 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 418 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 419 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 420 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 421 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 422 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 423 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 424 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 425 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 426 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 427 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 428 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 429 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 430 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 431 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 432 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 433 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 434 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 435 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 436 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 437 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 438 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 439 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 440 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 441 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 442 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 443 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 444 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 445 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 446 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 447 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 448 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 449 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 450 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 451 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 452 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 453 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 454 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 455 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 456 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 457 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 458 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 459 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 460 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 461 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 462 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 463 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 464 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 465 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 466 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 467 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 468 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 469 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 470 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 471 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 472 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 473 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 474 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 475 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 476 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 477 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 478 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 479 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 480 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 481 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 482 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 483 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 484 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 485 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 486 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 487 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 488 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 489 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 490 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 491 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 492 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 493 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 494 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 495 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 496 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 497 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 498 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 499 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 500 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 501 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 502 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 503 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 504 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 505 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 506 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 507 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 508 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 509 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 510 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 511 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 512 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 513 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 514 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 515 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 516 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 517 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 518 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 519 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 520 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 521 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 522 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 523 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 524 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 525 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 526 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 527 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 528 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 529 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 530 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 531 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 532 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 533 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 534 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 535 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 536 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 537 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 538 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 539 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 540 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 541 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 542 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 543 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 544 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 545 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 546 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 547 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 548 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo134_s20.cif b/soup/screen/mmifs/denovo134_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6fa423ba0da98e977f23a386f8457e13fcf6f111 --- /dev/null +++ b/soup/screen/mmifs/denovo134_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 11 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 12 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 13 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 18 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 19 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 20 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 21 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 26 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 27 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 28 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 33 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 38 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 39 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 40 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 41 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 42 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 43 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 44 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 49 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 50 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 51 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 60 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 61 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 62 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 67 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 68 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 69 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 70 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 75 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 76 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 77 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 78 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 79 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 84 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 85 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 86 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 87 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 88 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 89 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 90 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 95 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 96 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 97 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 98 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 99 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 104 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 105 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 106 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 107 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 108 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 113 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 114 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 115 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 120 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 121 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 122 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 127 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 128 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 133 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 134 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 135 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 136 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 137 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 142 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 143 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 144 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 145 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 146 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 151 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 152 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 153 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 158 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 159 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 160 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 161 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 162 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 163 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 164 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 169 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 170 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 171 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 172 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 173 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 174 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 175 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 176 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 177 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 178 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 179 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 180 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 189 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 190 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 191 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 192 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 193 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 194 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 195 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 196 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 197 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 198 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 203 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 204 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 205 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 206 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 207 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 212 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 213 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 214 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 215 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 216 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 217 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 218 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 219 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 220 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 225 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 226 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 227 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 232 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 233 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 234 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 239 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 240 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 241 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 242 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 243 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 244 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 245 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 246 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 247 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 248 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 249 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 250 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 251 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 252 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 253 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 254 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 255 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 256 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 257 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 258 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 259 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 260 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 261 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 262 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 263 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 264 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 265 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 266 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 267 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 268 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 269 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 270 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 271 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 272 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 273 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 274 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 275 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 276 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 277 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 278 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 279 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 280 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 285 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 286 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 287 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 288 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 289 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 290 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 291 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 292 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 293 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 294 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 299 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 300 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 301 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 302 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 303 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 304 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 305 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 306 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 307 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 308 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 309 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 310 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 311 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 312 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 313 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 314 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 315 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 316 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 317 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 318 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 319 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 320 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 325 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 330 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 331 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 332 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 337 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 338 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 339 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 340 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 345 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 346 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 347 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 348 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 353 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 354 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 355 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 356 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 357 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 358 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 359 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 360 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 361 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 362 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 367 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 368 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 369 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 370 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 371 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 372 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 373 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 374 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 375 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 376 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 377 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 378 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 379 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 380 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 381 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 382 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 383 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 384 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 385 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 386 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 387 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 388 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 393 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 398 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 403 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 404 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 405 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 406 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 407 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 408 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 409 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 410 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 411 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 412 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 417 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 418 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 419 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 420 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 421 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 422 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 423 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 424 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 425 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 426 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 427 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 428 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 429 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 430 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 435 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 436 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 437 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 438 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 439 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 440 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 441 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 442 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 443 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 444 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 445 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 446 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 447 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 448 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 449 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 450 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 451 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 452 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 453 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 454 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 455 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 456 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 461 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 462 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 463 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 464 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 465 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 466 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 467 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 472 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 473 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 474 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 475 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 476 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 477 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 478 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 483 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 484 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 485 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 486 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 487 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 488 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 489 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 490 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 491 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 492 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 493 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 494 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 495 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 496 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 497 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 498 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 499 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 500 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 501 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 502 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 503 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 504 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 505 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 506 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 507 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 508 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 509 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 510 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 511 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 512 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 513 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 514 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 515 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 516 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 517 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 518 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 519 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 520 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 521 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 522 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 523 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 524 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 525 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 530 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 531 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 532 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 533 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 534 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 535 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 536 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 537 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 538 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 539 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 540 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 541 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 542 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 543 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 544 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 545 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 546 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 547 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 548 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 549 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 550 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 551 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 552 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 553 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 554 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 559 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 560 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 561 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 562 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 563 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 564 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 565 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 566 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 567 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 568 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 569 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 570 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 571 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 572 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 573 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 574 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 575 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 576 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 577 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 578 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo135_s20.cif b/soup/screen/mmifs/denovo135_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2416a168f0a52cca883051b539c9bd69015e701e --- /dev/null +++ b/soup/screen/mmifs/denovo135_s20.cif @@ -0,0 +1,549 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 19 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 24 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 25 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 26 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 27 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 32 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 37 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 42 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 47 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 48 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 49 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 50 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 51 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 52 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 53 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 54 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 55 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 56 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 57 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 58 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 59 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 60 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 61 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 62 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 63 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 64 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 65 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 66 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 67 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 68 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 69 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 70 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 71 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 72 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 73 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 74 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 75 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 76 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 77 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 78 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 79 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 80 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 81 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 82 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 83 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 84 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 85 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 86 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 87 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 88 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 89 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 90 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 91 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 92 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 93 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 94 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 95 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 96 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 97 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 98 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 99 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 100 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 101 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 102 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 103 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 104 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 105 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 106 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 107 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 108 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 109 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 110 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 111 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 112 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 113 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 114 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 115 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 116 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 117 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 118 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 119 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 120 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 121 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 122 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 123 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 124 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 125 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 126 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 127 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 128 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 129 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 130 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 131 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 132 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 133 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 134 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 135 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 136 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 137 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 138 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 139 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 140 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 141 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 142 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 143 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 144 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 145 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 146 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 147 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 148 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 149 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 150 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 151 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 152 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 153 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 154 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 155 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 156 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 157 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 158 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 159 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 160 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 161 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 162 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 163 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 164 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 165 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 166 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 167 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 168 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 169 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 170 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 171 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 172 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 173 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 174 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 175 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 176 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 177 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 178 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 179 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 180 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 181 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 182 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 183 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 184 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 185 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 186 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 187 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 188 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 189 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 190 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 191 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 192 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 193 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 194 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 195 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 196 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 197 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 198 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 199 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 200 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 201 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 202 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 203 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 204 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 205 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 206 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 207 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 208 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 209 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 210 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 211 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 212 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 213 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 214 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 215 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 216 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 217 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 218 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 219 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 220 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 221 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 222 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 223 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 224 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 225 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 226 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 227 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 228 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 229 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 230 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 231 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 232 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 233 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 234 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 235 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 236 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 237 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 238 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 239 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 240 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 241 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 242 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 243 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 244 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 245 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 246 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 247 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 248 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 249 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 250 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 251 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 252 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 253 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 254 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 255 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 256 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 257 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 258 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 259 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 260 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 261 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 262 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 263 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 264 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 265 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 266 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 267 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 268 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 269 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 270 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 271 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 272 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 273 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 274 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 275 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 276 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 277 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 278 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 279 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 280 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 281 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 282 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 283 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 284 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 285 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 286 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 287 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 288 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 289 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 290 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 291 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 292 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 293 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 294 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 295 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 296 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 297 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 298 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 299 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 300 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 301 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 302 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 303 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 304 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 305 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 306 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 307 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 308 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 309 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 310 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 311 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 312 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 313 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 314 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 315 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 316 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 317 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 318 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 319 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 320 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 321 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 322 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 323 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 324 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 325 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 326 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 327 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 328 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 329 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 330 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 331 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 332 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 333 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 334 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 335 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 336 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 337 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 338 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 339 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 340 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 341 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 342 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 343 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 344 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 345 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 346 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 347 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 348 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 349 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 350 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 351 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 352 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 353 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 354 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 355 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 356 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 357 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 358 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 359 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 360 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 361 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 362 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 363 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 364 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 365 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 366 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 367 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 368 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 369 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 370 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 371 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 372 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 373 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 374 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 375 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 376 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 377 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 378 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 379 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 380 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 381 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 382 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 383 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 384 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 385 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 386 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 387 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 388 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 389 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 390 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 391 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 392 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 393 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 394 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 395 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 396 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 397 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 398 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 399 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 400 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 401 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 402 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 403 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 404 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 405 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 406 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 407 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 408 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 409 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 410 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 411 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 412 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 413 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 414 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 415 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 416 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 417 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 418 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 419 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 420 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 421 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 422 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 423 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 424 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 425 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 426 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 427 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 428 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 429 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 430 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 431 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 432 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 433 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 434 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 435 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 436 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 437 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 438 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 439 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 440 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 441 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 442 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 443 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 444 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 445 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 446 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 447 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 448 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 449 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 450 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 451 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 452 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 453 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 454 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 455 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 456 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 457 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 458 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 459 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 460 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 461 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 462 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 463 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 464 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 465 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 466 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 467 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 468 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 469 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 470 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 471 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 472 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 473 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 474 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 475 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 476 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 477 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 478 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 479 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 480 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 481 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 482 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 483 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 484 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 485 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 486 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 487 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 488 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 489 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 490 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 491 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 492 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 493 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 494 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 495 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 496 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 497 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 498 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 499 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 500 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 501 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 502 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 503 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 504 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 505 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 506 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 507 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 508 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 509 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 510 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 511 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 512 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 513 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 514 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 515 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 516 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 517 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 518 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 519 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 520 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 521 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 522 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 523 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 524 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 525 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 526 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 527 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 528 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 529 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 530 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 531 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 532 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 533 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo136_s20.cif b/soup/screen/mmifs/denovo136_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..104c90aba63e4438e0096ad7cddf49ed04a5f0c4 --- /dev/null +++ b/soup/screen/mmifs/denovo136_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 15 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 20 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 25 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 26 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 27 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 40 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 41 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 46 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 47 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 48 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 49 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 50 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 55 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 56 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 57 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 58 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 59 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 60 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 61 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 62 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 63 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 64 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 65 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 66 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 67 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 68 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 69 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 70 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 71 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 72 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 73 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 74 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 79 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 80 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 81 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 82 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 87 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 88 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 89 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 94 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 95 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 96 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 97 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 98 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 103 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 104 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 105 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 106 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 107 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 116 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 117 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 122 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 123 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 124 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 125 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 126 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 127 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 128 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 133 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 134 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 135 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 140 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 141 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 142 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 143 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 148 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 149 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 150 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 159 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 160 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 161 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 162 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 163 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 164 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 165 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 166 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 167 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 168 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 169 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 174 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 179 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 180 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 181 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 182 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 183 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 184 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 185 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 186 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 187 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 188 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 189 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 190 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 191 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 192 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 193 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 194 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 195 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 196 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 197 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 198 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 199 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 200 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 201 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 202 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 203 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 204 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 205 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 206 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 207 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 208 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 209 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 210 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 211 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 212 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 213 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 214 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 215 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 216 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 217 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 218 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 219 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 220 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 221 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 222 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 223 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 224 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 225 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 226 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 227 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 228 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 229 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 230 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 231 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 232 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 233 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 234 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 235 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 236 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 237 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 238 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 239 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 240 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 241 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 242 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 243 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 244 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 245 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 246 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 247 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 248 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 249 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 250 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 251 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 252 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 253 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 254 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 255 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 256 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 257 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 258 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 259 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 260 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 261 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 266 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 267 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 268 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 269 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 270 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 271 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 272 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 273 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 274 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 275 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 276 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 277 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 278 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 279 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 280 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 281 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 282 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 283 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 284 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 285 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 286 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 287 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 288 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 289 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 290 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 291 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 292 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 293 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 294 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 295 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 296 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 301 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 302 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 303 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 304 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 305 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 306 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 307 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 308 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 309 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 310 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 311 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 312 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 313 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 314 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 315 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 316 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 317 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 318 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 319 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 320 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 321 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 322 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 323 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 324 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 325 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 326 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 327 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 328 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 329 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 330 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 331 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 332 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 337 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 338 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 339 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 340 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 341 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 342 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 343 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 344 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 345 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 346 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 347 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 348 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 349 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 350 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 351 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 356 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 357 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 358 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 359 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 360 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 361 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 362 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 363 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 364 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 365 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 366 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 367 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 368 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 369 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 370 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 371 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 372 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 373 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 374 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 375 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 380 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 381 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 382 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 383 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 384 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 385 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 386 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 387 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 388 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 389 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 390 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 391 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 392 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 393 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 394 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 395 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 396 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 397 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 398 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 399 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 400 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 401 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 402 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 403 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 404 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 405 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 406 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 407 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 408 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 409 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 410 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 411 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 412 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 413 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 414 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 415 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 416 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 417 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 418 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 419 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 420 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 421 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 422 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 423 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 424 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 425 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 426 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 427 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 428 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 429 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 430 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 431 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 436 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 437 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 438 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 439 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 440 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 441 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 442 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 443 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 444 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 445 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 446 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 451 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 452 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 453 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 454 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 455 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 456 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 457 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 458 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 459 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 460 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 465 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 466 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 467 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 468 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 469 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 470 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 471 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 472 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 473 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 474 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 475 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 476 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 477 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 478 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 483 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 484 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 485 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 486 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 487 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 492 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 493 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 494 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 499 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 504 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 505 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 506 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 507 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 508 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 509 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 510 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 511 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 512 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 513 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 514 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 515 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 516 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 517 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 518 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 519 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 520 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 521 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 522 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 523 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 524 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 525 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 526 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 527 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 528 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 529 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 530 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 531 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 532 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 533 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 534 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 535 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 536 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 541 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 542 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 543 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 544 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 545 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 546 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 547 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 548 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 549 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 550 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 551 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 552 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 553 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 554 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 555 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 556 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 557 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 558 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 559 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 560 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 561 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 562 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 563 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 564 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 565 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 570 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 571 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 572 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 573 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 574 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 575 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 576 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 577 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 578 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 579 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 580 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo137_s20.cif b/soup/screen/mmifs/denovo137_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3b461dad56933a3676f315ebc2f65582f4246a4d --- /dev/null +++ b/soup/screen/mmifs/denovo137_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 20 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 21 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 22 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 23 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 24 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 25 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 26 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 31 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 32 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 33 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 34 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 39 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 40 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 41 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 42 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 43 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 48 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 49 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 50 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 51 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 52 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 57 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 58 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 59 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 64 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 65 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 66 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 71 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 72 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 73 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 74 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 75 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 80 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 81 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 82 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 83 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 84 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 85 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 86 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 87 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 88 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 89 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 90 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 91 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 92 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 93 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 94 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 95 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 96 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 97 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 98 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 99 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 100 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 101 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 102 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 103 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 108 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 109 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 110 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 111 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 116 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 117 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 122 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 123 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 124 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 125 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 126 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 127 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 128 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 129 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 130 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 131 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 132 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 141 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 142 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 143 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 148 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 149 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 150 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 155 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 156 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 157 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 158 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 163 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 164 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 165 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 166 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 167 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 172 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 173 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 174 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 175 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 176 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 177 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 178 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 179 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 180 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 185 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 186 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 187 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 196 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 197 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 198 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 199 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 200 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 205 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 206 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 207 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 212 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 213 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 214 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 219 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 220 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 221 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 222 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 223 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 224 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 225 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 226 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 227 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 228 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 229 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 230 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 231 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 236 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 237 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 238 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 239 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 240 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 245 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 246 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 247 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 252 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 253 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 254 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 259 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 260 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 261 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 262 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 263 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 264 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 265 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 270 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 271 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 272 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 273 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 274 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 275 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 276 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 277 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 278 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 279 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 280 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 281 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 282 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 283 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 284 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 285 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 286 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 287 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 288 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 289 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 290 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 291 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 292 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 293 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 294 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 295 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 296 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 297 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 298 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 299 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 300 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 301 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 302 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 307 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 308 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 317 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 318 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 319 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 320 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 321 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 326 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 327 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 328 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 329 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 330 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 331 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 332 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 337 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 338 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 339 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 340 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 341 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 342 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 343 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 344 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 345 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 346 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 347 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 348 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 349 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 350 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 355 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 356 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 357 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 358 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 359 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 360 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 365 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 366 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 367 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 368 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 373 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 374 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 375 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 376 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 377 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 378 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 379 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 380 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 381 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 382 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 383 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 384 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 385 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 386 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 387 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 388 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 389 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 390 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 391 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 392 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 393 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 394 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 395 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 396 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 397 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 398 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 399 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 400 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 401 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 402 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 403 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 404 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 405 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 406 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 407 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 408 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 409 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 410 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 411 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 412 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 413 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 414 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 415 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 416 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 417 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 418 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 419 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 420 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 421 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 422 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 423 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 424 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 425 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 426 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 427 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 432 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 433 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 434 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 435 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 436 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 437 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 438 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 439 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 440 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 441 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 442 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 443 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 444 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 445 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 446 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 447 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 448 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 449 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 450 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 455 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 456 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 457 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 458 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 459 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 460 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 461 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 462 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 463 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 464 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 465 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 466 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 467 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 468 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 473 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 474 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 475 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 476 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 477 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 478 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 479 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 480 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 481 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 482 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 483 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 484 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 485 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 486 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 487 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 488 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 489 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 490 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 491 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 492 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 493 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 494 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 495 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 496 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 497 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 498 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 503 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 504 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 505 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 506 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 507 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 508 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 509 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 514 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 515 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 516 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 517 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 518 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 519 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 520 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 521 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 522 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 523 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 524 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 525 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 526 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 527 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 528 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 529 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 530 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 531 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 532 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 533 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 534 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 535 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 536 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 537 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 538 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 539 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 540 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 545 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 546 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 547 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 548 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 549 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 550 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 551 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 552 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 553 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 554 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 555 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 556 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 557 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 558 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 559 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 560 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 561 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 566 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 567 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 568 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 569 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 570 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 575 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 576 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 577 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 578 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 579 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 580 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo138_s20.cif b/soup/screen/mmifs/denovo138_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..feb550093b6297bc86075b570f5c8dd1bf432539 --- /dev/null +++ b/soup/screen/mmifs/denovo138_s20.cif @@ -0,0 +1,597 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 23 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 24 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 25 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 26 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 27 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 32 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 33 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 34 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 39 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 40 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 41 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 42 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 47 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 48 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 49 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 50 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 55 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 56 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 57 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 62 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 63 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 64 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 65 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 66 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 71 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 72 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 77 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 78 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 87 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 88 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 89 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 90 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 91 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 92 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 93 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 94 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 95 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 96 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 97 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 98 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 99 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 104 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 105 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 106 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 107 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 108 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 109 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 110 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 111 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 112 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 113 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 114 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 115 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 116 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 117 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 118 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 119 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 120 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 121 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 122 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 123 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 124 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 125 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 126 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 127 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 128 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 129 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 130 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 131 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 132 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 133 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 134 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 135 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 136 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 137 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 138 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 139 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 140 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 141 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 142 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 143 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 144 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 145 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 146 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 147 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 148 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 149 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 150 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 151 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 152 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 153 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 154 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 155 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 156 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 157 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 158 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 159 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 160 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 161 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 162 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 163 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 164 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 165 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 166 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 167 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 168 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 169 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 170 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 171 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 172 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 173 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 174 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 175 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 176 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 177 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 178 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 179 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 180 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 181 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 182 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 183 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 184 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 185 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 186 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 187 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 188 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 189 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 190 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 191 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 192 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 193 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 194 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 195 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 196 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 197 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 198 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 199 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 200 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 201 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 202 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 203 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 204 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 205 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 206 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 207 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 208 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 209 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 210 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 211 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 212 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 213 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 214 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 215 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 216 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 217 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 218 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 219 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 220 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 221 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 222 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 223 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 224 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 225 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 226 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 227 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 228 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 229 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 230 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 231 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 232 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 233 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 234 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 235 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 236 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 237 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 238 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 239 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 240 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 241 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 242 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 243 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 244 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 245 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 246 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 247 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 248 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 249 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 250 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 251 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 252 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 253 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 254 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 255 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 256 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 257 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 258 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 259 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 260 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 261 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 262 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 263 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 264 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 265 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 266 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 267 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 268 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 269 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 270 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 271 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 272 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 273 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 274 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 275 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 276 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 277 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 278 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 279 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 280 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 281 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 282 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 283 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 284 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 285 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 290 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 291 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 292 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 293 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 294 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 295 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 296 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 297 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 298 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 299 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 300 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 301 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 302 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 303 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 304 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 305 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 306 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 307 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 308 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 309 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 310 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 311 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 312 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 313 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 314 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 315 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 316 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 317 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 318 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 319 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 320 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 321 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 322 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 323 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 324 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 329 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 330 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 331 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 332 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 333 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 334 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 335 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 336 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 337 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 338 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 339 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 340 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 341 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 342 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 343 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 344 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 345 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 346 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 347 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 348 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 349 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 350 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 351 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 356 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 357 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 358 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 359 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 360 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 361 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 362 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 363 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 364 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 365 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 366 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 367 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 368 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 373 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 374 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 375 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 376 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 377 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 378 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 379 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 380 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 381 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 382 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 383 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 384 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 385 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 386 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 387 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 388 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 389 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 390 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 391 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 392 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 393 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 394 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 395 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 396 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 397 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 398 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 399 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 404 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 405 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 406 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 407 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 408 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 409 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 410 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 411 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 412 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 413 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 414 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 415 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 416 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 417 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 418 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 419 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 420 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 421 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 422 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 423 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 424 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 425 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 426 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 431 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 432 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 433 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 434 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 435 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 436 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 437 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 442 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 443 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 444 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 445 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 446 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 447 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 448 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 449 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 450 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 451 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 452 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 453 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 454 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 455 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 456 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 457 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 458 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 459 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 460 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 461 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 462 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 463 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 464 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 465 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 466 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 471 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 472 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 473 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 474 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 475 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 476 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 477 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 478 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 479 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 480 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 481 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 482 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 483 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 484 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 485 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 486 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 487 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 488 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 489 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 490 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 491 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 492 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 493 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 494 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 495 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 496 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 497 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 498 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 499 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 500 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 501 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 502 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 503 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 504 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 505 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 506 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 507 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 508 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 509 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 514 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 515 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 516 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 517 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 518 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 519 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 520 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 521 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 522 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 523 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 524 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 525 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 530 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 531 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 532 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 533 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 534 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 535 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 536 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 541 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 542 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 543 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 544 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 545 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 546 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 547 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 548 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 549 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 550 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 551 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 556 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 557 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 558 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 559 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 564 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 565 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 566 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 567 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 568 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 569 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 570 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 571 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 572 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 573 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 578 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 579 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 580 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 581 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo139_s20.cif b/soup/screen/mmifs/denovo139_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..129e0d0440c98f276fc16f2b265f75979b97c9af --- /dev/null +++ b/soup/screen/mmifs/denovo139_s20.cif @@ -0,0 +1,576 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 10 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 11 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 12 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 13 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 14 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 19 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 20 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 21 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 30 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 31 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 32 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 33 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 34 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 35 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 36 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 37 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 38 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 39 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 40 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 41 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 42 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 43 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 44 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 45 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 46 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 47 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 48 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 49 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 50 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 51 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 52 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 53 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 54 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 55 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 56 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 57 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 58 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 59 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 60 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 61 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 62 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 63 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 64 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 65 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 66 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 67 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 68 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 69 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 70 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 71 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 72 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 73 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 74 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 75 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 76 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 77 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 78 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 79 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 80 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 81 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 82 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 83 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 84 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 85 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 86 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 87 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 88 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 89 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 90 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 91 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 92 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 93 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 98 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 99 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 104 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 105 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 106 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 107 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 108 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 109 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 110 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 111 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 112 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 113 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 114 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 115 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 116 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 117 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 122 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 123 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 124 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 125 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 126 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 127 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 128 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 133 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 134 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 135 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 136 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 137 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 138 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 139 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 140 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 141 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 142 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 143 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 144 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 145 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 146 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 147 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 148 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 149 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 150 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 151 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 152 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 153 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 154 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 155 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 156 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 157 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 158 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 159 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 160 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 161 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 162 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 163 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 164 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 165 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 166 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 167 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 168 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 169 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 170 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 175 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 176 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 177 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 178 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 179 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 180 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 181 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 182 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 187 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 188 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 189 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 190 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 191 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 192 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 193 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 194 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 195 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 196 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 197 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 198 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 199 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 200 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 201 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 202 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 203 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 204 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 205 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 206 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 207 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 208 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 209 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 210 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 215 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 216 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 217 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 218 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 219 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 220 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 221 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 222 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 227 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 228 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 229 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 230 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 231 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 232 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 233 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 234 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 235 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 236 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 237 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 238 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 239 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 240 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 241 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 242 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 243 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 244 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 245 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 246 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 247 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 248 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 249 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 250 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 251 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 252 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 253 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 254 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 255 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 256 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 257 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 258 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 259 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 260 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 261 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 262 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 263 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 264 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 265 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 266 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 267 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 268 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 269 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 270 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 271 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 272 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 273 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 274 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 275 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 276 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 277 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 278 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 279 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 280 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 281 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 282 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 283 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 284 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 285 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 286 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 287 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 288 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 289 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 290 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 291 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 292 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 293 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 294 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 295 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 296 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 297 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 298 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 299 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 300 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 301 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 302 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 303 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 304 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 305 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 306 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 307 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 308 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 309 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 310 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 311 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 312 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 313 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 314 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 315 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 316 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 317 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 318 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 319 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 320 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 321 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 322 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 323 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 324 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 325 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 326 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 327 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 328 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 329 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 330 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 331 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 332 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 333 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 334 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 335 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 336 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 337 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 338 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 339 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 340 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 341 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 342 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 343 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 344 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 345 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 346 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 347 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 348 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 349 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 350 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 351 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 352 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 353 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 354 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 355 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 356 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 357 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 358 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 359 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 360 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 361 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 362 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 363 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 364 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 365 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 366 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 367 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 368 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 369 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 370 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 371 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 372 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 373 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 374 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 375 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 376 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 377 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 378 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 379 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 380 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 381 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 382 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 383 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 384 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 385 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 386 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 387 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 388 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 389 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 390 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 391 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 392 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 393 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 394 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 395 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 396 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 397 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 398 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 399 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 400 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 401 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 402 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 403 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 404 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 405 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 406 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 407 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 412 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 413 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 414 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 415 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 416 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 417 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 418 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 419 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 420 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 421 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 422 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 423 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 424 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 425 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 426 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 427 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 428 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 429 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 430 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 431 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 432 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 437 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 438 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 439 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 440 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 441 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 442 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 443 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 444 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 445 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 446 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 447 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 448 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 449 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 450 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 451 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 452 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 457 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 458 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 459 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 460 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 461 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 462 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 463 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 464 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 465 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 466 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 467 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 468 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 469 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 470 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 471 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 472 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 473 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 474 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 475 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 476 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 477 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 478 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 479 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 480 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 481 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 482 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 483 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 484 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 485 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 486 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 487 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 488 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 489 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 490 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 491 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 492 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 493 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 494 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 495 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 496 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 497 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 498 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 499 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 500 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 501 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 502 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 503 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 504 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 505 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 506 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 507 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 508 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 509 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 510 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 511 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 512 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 513 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 514 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 515 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 516 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 517 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 518 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 519 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 520 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 521 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 522 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 523 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 524 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 525 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 526 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 527 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 528 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 529 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 530 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 531 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 532 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 533 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 534 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 535 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 536 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 537 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 538 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 539 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 540 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 541 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 542 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 543 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 544 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 545 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 546 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 547 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 548 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 549 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 550 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 551 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 552 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 553 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 554 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 555 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 556 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 557 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 558 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 559 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 560 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo13_s20.cif b/soup/screen/mmifs/denovo13_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..03692278227a93684790d77b0047df2a68e2f612 --- /dev/null +++ b/soup/screen/mmifs/denovo13_s20.cif @@ -0,0 +1,643 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 15 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 16 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 21 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 22 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 23 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 28 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 29 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 30 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 35 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 36 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 37 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 38 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 39 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 44 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 45 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 46 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 47 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 52 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 53 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 58 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 59 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 60 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 69 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 70 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 71 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 76 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 77 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 78 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 79 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 80 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 85 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 86 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 87 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 88 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 89 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 94 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 95 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 100 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 105 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 106 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 107 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 120 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 121 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 122 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 127 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 128 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 129 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 130 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 135 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 136 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 137 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 138 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 139 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 140 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 141 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 146 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 147 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 148 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 149 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 150 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 151 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 152 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 157 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 158 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 159 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 160 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 161 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 162 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 163 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 168 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 173 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 174 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 179 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 180 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 181 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 182 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 183 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 188 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 193 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 194 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 195 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 196 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 197 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 198 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 199 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 204 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 205 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 206 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 211 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 212 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 213 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 218 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 219 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 220 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 221 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 222 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 227 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 228 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 229 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 230 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 231 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 236 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 237 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 238 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 239 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 240 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 241 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 242 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 247 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 248 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 249 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 250 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 251 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 252 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 253 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 258 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 259 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 260 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 265 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 266 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 267 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 268 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 269 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 274 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 275 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 276 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 277 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 278 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 279 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 280 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 281 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 282 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 283 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 288 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 289 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 290 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 291 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 292 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 293 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 294 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 295 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 296 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 297 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 298 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 303 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 304 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 305 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 306 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 307 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 312 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 313 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 314 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 319 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 320 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 321 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 322 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 323 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 328 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 329 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 330 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 331 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 332 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 333 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 334 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 335 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 336 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 337 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 338 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 339 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 340 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 341 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 342 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 343 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 344 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 345 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 346 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 347 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 348 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 349 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 350 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 351 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 352 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 353 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 354 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 355 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 356 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 357 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 358 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 359 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 360 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 361 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 362 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 363 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 364 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 365 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 366 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 367 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 368 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 369 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 370 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 371 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 372 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 373 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 374 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 375 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 376 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 377 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 378 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 379 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 380 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 381 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 382 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 383 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 384 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 385 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 386 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 387 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 388 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 389 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 390 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 391 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 392 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 393 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 394 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 395 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 396 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 397 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 398 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 399 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 400 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 401 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 402 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 403 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 404 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 405 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 406 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 407 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 408 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 409 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 410 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 411 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 412 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 413 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 414 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 415 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 416 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 417 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 418 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 419 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 420 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 421 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 422 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 423 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 424 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 425 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 426 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 427 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 428 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 429 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 430 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 431 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 432 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 433 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 434 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 435 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 436 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 437 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 438 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 439 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 440 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 441 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 442 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 443 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 444 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 445 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 446 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 447 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 448 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 449 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 450 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 451 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 452 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 453 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 454 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 455 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 456 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 457 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 458 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 459 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 460 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 461 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 462 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 463 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 464 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 465 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 466 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 467 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 468 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 469 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 470 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 471 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 472 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 473 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 474 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 475 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 476 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 477 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 478 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 479 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 480 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 481 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 482 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 483 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 484 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 485 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 486 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 487 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 488 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 489 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 490 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 491 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 492 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 493 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 494 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 495 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 496 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 497 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 498 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 499 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 500 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 501 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 502 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 503 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 504 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 505 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 506 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 507 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 508 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 509 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 510 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 511 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 512 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 513 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 514 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 515 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 516 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 517 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 518 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 519 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 520 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 521 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 522 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 523 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 524 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 525 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 526 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 527 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 528 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 529 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 530 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 531 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 532 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 533 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 534 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 535 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 536 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 537 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 538 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 539 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 540 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 541 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 542 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 543 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 544 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 545 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 546 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 547 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 548 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 549 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 550 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 551 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 552 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 553 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 554 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 555 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 556 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 557 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 558 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 559 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 560 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 561 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 562 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 563 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 564 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 565 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 566 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 567 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 568 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 569 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 570 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 571 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 572 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 573 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 574 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 575 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 576 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 577 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 578 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 579 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 580 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 581 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 582 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 583 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 584 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 585 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 586 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 587 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 588 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 589 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 590 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 591 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 592 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 593 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 594 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 595 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 596 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 597 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 598 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 599 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 600 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 601 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 602 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 603 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 604 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 605 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 606 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 607 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 608 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 609 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 610 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 611 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 612 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 613 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 614 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 615 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 616 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 617 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 618 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 619 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 620 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 621 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 622 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 623 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 624 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 625 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 626 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 627 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo140_s20.cif b/soup/screen/mmifs/denovo140_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6550eb568fd20445338ca58b42279ec5360878ff --- /dev/null +++ b/soup/screen/mmifs/denovo140_s20.cif @@ -0,0 +1,590 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 10 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 11 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 12 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 17 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 18 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 19 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 24 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 25 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 26 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 27 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 28 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 29 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 30 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 35 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 36 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 37 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 38 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 39 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 40 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 41 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 46 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 59 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 60 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 65 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 66 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 67 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 68 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 73 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 74 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 75 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 80 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 81 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 82 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 83 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 88 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 89 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 90 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 95 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 96 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 97 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 98 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 99 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 100 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 101 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 106 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 107 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 112 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 113 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 118 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 119 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 120 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 121 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 126 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 127 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 128 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 133 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 134 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 135 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 140 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 141 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 142 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 143 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 144 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 145 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 150 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 151 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 152 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 153 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 154 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 155 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 156 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 161 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 162 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 163 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 164 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 165 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 170 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 175 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 176 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 177 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 178 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 179 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 180 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 181 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 182 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 187 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 188 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 189 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 190 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 191 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 192 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 193 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 194 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 195 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 196 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 197 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 198 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 199 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 200 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 201 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 202 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 203 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 204 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 205 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 206 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 207 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 212 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 213 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 214 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 215 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 216 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 217 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 218 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 219 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 220 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 221 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 222 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 223 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 224 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 225 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 226 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 231 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 232 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 233 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 234 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 235 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 236 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 237 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 238 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 239 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 240 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 241 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 242 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 243 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 244 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 245 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 246 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 247 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 248 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 249 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 250 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 251 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 252 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 253 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 254 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 255 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 256 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 257 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 258 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 259 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 260 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 261 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 262 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 263 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 264 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 265 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 266 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 267 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 268 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 269 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 270 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 271 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 272 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 273 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 274 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 275 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 276 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 277 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 278 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 279 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 284 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 285 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 286 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 287 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 288 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 289 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 290 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 291 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 292 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 293 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 294 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 295 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 296 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 297 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 298 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 299 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 300 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 301 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 302 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 303 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 304 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 305 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 306 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 307 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 308 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 309 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 310 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 311 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 312 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 313 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 314 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 315 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 316 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 317 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 318 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 319 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 320 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 321 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 322 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 323 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 324 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 325 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 326 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 327 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 328 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 329 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 330 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 331 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 332 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 333 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 334 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 335 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 336 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 337 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 338 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 339 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 340 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 341 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 342 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 343 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 344 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 345 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 346 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 347 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 348 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 349 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 350 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 351 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 352 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 353 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 354 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 355 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 356 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 357 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 358 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 359 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 360 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 361 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 362 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 363 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 364 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 365 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 366 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 367 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 368 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 373 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 374 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 375 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 376 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 377 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 378 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 379 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 380 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 381 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 382 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 383 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 384 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 385 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 386 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 387 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 388 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 389 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 390 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 391 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 392 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 393 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 394 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 395 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 396 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 397 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 398 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 399 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 400 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 401 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 402 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 403 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 404 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 405 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 406 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 407 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 408 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 409 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 410 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 411 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 412 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 417 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 418 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 419 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 420 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 421 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 422 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 423 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 424 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 425 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 426 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 427 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 428 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 429 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 430 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 431 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 432 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 437 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 438 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 439 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 440 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 441 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 442 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 443 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 444 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 445 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 446 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 451 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 452 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 453 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 458 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 459 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 460 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 465 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 466 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 467 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 468 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 469 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 470 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 471 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 472 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 473 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 474 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 475 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 476 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 477 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 478 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 479 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 480 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 481 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 482 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 483 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 484 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 485 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 486 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 487 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 488 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 489 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 490 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 491 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 492 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 493 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 494 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 495 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 496 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 497 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 498 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 499 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 500 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 501 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 502 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 503 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 504 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 505 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 506 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 507 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 508 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 509 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 510 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 511 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 512 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 517 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 518 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 519 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 520 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 521 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 522 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 523 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 524 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 525 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 526 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 527 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 528 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 533 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 534 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 535 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 536 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 537 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 538 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 539 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 540 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 541 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 542 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 543 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 544 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 545 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 550 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 551 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 552 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 553 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 554 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 555 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 556 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 557 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 558 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 559 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 560 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 561 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 562 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 563 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 564 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 565 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 566 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 567 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 568 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 569 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 570 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 571 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 572 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 573 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 574 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo141_s20.cif b/soup/screen/mmifs/denovo141_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..94e5f5a150f6fc0a2f1e8d228dcb2ad001d6f36c --- /dev/null +++ b/soup/screen/mmifs/denovo141_s20.cif @@ -0,0 +1,607 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 29 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 30 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 35 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 36 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 37 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 38 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 39 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 44 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 49 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 50 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 51 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 56 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 57 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 58 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 59 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 64 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 65 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 66 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 67 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 72 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 77 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 78 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 79 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 80 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 81 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 86 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 87 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 88 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 93 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 94 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 95 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 100 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 101 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 110 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 111 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 112 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 117 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 118 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 119 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 124 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 125 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 126 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 131 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 132 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 133 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 138 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 139 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 140 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 141 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 142 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 147 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 148 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 149 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 150 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 151 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 156 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 157 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 158 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 159 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 160 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 161 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 162 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 167 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 168 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 169 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 174 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 175 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 176 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 181 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 182 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 183 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 184 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 185 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 190 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 191 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 192 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 193 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 194 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 195 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 196 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 197 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 198 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 199 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 204 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 205 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 214 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 215 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 216 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 217 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 218 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 223 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 224 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 225 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 226 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 227 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 232 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 233 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 238 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 239 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 240 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 241 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 242 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 243 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 244 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 245 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 246 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 247 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 248 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 249 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 250 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 251 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 256 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 257 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 258 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 263 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 264 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 265 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 266 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 267 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 268 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 269 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 270 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 271 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 272 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 273 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 278 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 279 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 280 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 281 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 286 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 287 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 288 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 289 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 290 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 291 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 292 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 293 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 294 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 295 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 296 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 297 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 298 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 299 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 300 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 301 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 302 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 303 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 304 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 305 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 306 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 307 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 308 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 309 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 310 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 311 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 312 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 313 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 314 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 315 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 316 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 317 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 322 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 323 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 324 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 325 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 326 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 327 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 328 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 329 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 330 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 335 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 336 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 337 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 338 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 339 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 340 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 341 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 342 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 343 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 344 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 345 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 350 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 351 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 352 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 353 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 358 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 359 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 360 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 365 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 366 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 367 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 368 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 369 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 374 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 375 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 376 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 377 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 378 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 379 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 380 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 381 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 382 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 383 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 384 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 385 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 386 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 387 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 388 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 389 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 390 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 391 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 392 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 393 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 394 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 395 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 396 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 397 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 398 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 399 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 400 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 401 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 402 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 403 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 404 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 405 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 406 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 407 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 408 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 409 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 410 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 411 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 412 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 413 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 414 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 415 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 416 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 417 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 418 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 419 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 420 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 421 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 422 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 423 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 428 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 429 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 430 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 431 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 432 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 437 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 438 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 439 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 440 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 441 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 442 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 443 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 444 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 449 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 450 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 451 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 456 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 457 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 458 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 459 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 460 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 461 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 462 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 463 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 464 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 465 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 466 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 467 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 468 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 473 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 478 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 479 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 480 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 481 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 482 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 483 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 484 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 489 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 490 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 491 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 492 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 497 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 498 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 499 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 500 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 501 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 506 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 507 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 508 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 509 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 510 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 511 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 512 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 513 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 514 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 515 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 516 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 517 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 518 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 519 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 520 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 521 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 522 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 523 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 528 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 529 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 534 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 535 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 536 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 537 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 538 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 539 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 544 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 545 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 546 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 547 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 548 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 549 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 550 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 555 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 556 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 557 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 558 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 559 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 564 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 565 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 566 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 575 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 576 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 577 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 578 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 583 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 584 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 585 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 586 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 587 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 588 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 589 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 590 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 591 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo142_s20.cif b/soup/screen/mmifs/denovo142_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..02ea0d02852f309dcb488bfccd75b2f686035c5d --- /dev/null +++ b/soup/screen/mmifs/denovo142_s20.cif @@ -0,0 +1,621 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 21 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 22 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 23 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 24 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 29 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 30 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 31 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 32 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 33 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 38 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 43 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 44 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 45 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 46 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 47 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 52 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 53 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 54 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 55 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 56 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 65 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 66 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 67 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 72 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 73 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 74 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 79 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 80 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 81 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 82 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 83 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 88 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 89 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 90 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 91 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 96 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 97 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 98 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 99 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 100 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 101 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 102 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 107 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 108 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 109 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 110 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 115 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 116 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 117 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 118 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 123 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 124 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 125 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 126 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 127 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 132 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 133 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 134 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 135 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 136 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 137 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 138 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 139 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 140 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 141 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 142 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 147 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 148 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 149 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 150 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 151 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 156 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 157 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 158 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 159 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 160 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 161 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 162 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 163 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 164 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 165 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 170 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 171 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 172 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 173 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 174 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 175 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 176 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 181 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 182 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 183 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 184 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 185 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 186 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 187 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 188 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 189 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 190 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 191 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 192 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 193 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 194 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 195 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 196 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 197 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 198 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 199 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 200 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 201 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 202 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 203 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 204 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 205 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 206 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 207 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 212 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 213 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 214 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 215 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 216 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 217 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 218 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 219 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 220 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 221 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 222 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 223 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 224 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 225 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 226 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 227 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 228 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 229 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 230 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 231 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 232 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 233 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 234 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 235 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 236 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 237 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 238 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 239 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 240 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 241 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 242 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 243 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 244 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 245 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 246 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 247 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 248 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 249 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 250 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 251 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 252 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 253 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 254 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 255 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 256 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 257 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 258 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 259 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 260 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 265 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 266 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 267 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 268 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 269 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 270 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 271 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 272 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 273 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 274 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 275 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 276 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 277 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 278 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 279 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 292 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 293 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 294 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 299 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 300 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 301 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 302 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 303 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 304 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 305 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 306 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 307 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 308 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 309 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 310 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 311 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 312 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 313 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 314 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 315 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 316 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 317 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 318 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 319 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 320 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 321 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 322 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 323 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 324 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 325 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 326 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 327 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 328 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 329 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 330 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 335 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 336 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 337 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 338 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 339 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 340 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 341 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 342 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 343 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 344 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 345 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 346 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 347 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 348 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 349 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 350 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 351 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 352 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 353 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 354 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 355 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 360 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 361 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 362 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 367 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 368 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 369 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 370 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 371 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 372 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 373 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 374 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 375 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 376 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 377 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 378 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 379 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 380 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 381 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 382 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 383 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 384 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 385 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 386 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 387 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 388 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 389 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 390 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 391 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 392 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 393 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 394 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 395 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 396 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 397 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 398 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 399 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 400 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 401 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 402 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 403 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 404 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 405 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 406 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 407 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 408 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 409 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 410 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 411 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 412 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 413 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 414 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 415 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 416 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 417 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 418 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 419 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 420 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 425 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 426 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 427 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 428 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 429 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 430 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 431 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 432 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 433 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 434 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 435 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 436 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 437 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 438 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 439 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 440 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 441 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 442 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 443 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 444 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 445 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 446 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 447 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 448 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 449 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 450 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 451 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 452 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 453 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 454 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 455 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 456 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 457 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 458 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 459 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 460 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 461 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 462 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 463 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 464 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 465 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 466 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 467 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 468 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 469 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 470 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 471 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 472 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 473 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 474 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 475 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 476 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 477 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 478 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 479 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 480 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 481 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 482 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 483 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 484 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 485 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 486 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 487 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 488 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 489 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 490 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 491 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 492 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 493 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 494 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 495 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 496 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 497 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 498 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 499 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 500 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 501 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 502 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 503 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 504 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 505 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 506 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 507 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 508 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 509 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 510 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 511 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 512 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 513 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 514 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 515 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 516 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 517 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 518 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 519 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 520 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 521 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 522 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 523 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 524 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 525 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 526 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 527 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 528 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 529 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 530 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 531 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 532 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 533 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 534 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 535 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 536 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 537 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 538 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 539 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 540 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 541 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 542 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 543 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 544 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 545 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 546 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 547 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 548 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 549 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 550 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 551 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 552 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 553 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 554 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 555 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 556 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 557 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 558 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 559 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 560 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 561 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 562 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 563 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 564 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 565 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 566 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 567 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 568 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 569 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 570 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 571 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 572 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 573 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 574 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 575 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 576 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 577 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 578 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 579 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 580 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 581 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 582 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 583 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 584 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 585 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 586 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 587 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 588 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 589 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 590 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 591 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 592 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 593 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 594 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 595 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 596 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 597 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 598 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 599 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 600 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 601 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 602 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 603 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 604 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 605 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo143_s20.cif b/soup/screen/mmifs/denovo143_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..50dc9e81cc323d1b46197386126703fc33792e82 --- /dev/null +++ b/soup/screen/mmifs/denovo143_s20.cif @@ -0,0 +1,595 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 14 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 15 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 16 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 21 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 22 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 27 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 32 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 33 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 34 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 39 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 40 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 41 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 42 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 43 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 44 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 45 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 50 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 51 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 52 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 73 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 74 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 75 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 76 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 81 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 82 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 87 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 88 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 89 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 90 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 91 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 96 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 97 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 98 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 103 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 104 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 105 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 106 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 107 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 116 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 117 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 122 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 123 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 124 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 125 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 130 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 135 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 136 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 137 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 138 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 139 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 140 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 141 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 142 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 143 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 144 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 145 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 146 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 147 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 148 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 149 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 150 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 151 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 152 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 153 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 154 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 155 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 156 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 157 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 158 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 159 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 160 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 161 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 162 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 163 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 164 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 165 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 166 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 167 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 168 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 169 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 170 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 171 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 172 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 173 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 174 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 175 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 176 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 177 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 178 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 179 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 180 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 181 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 182 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 183 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 184 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 185 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 186 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 187 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 188 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 189 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 190 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 191 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 192 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 193 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 194 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 195 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 196 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 197 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 198 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 199 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 200 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 201 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 202 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 203 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 204 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 205 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 206 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 207 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 208 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 209 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 210 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 215 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 216 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 217 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 222 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 223 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 224 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 225 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 226 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 227 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 228 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 229 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 230 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 231 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 232 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 233 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 234 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 235 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 236 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 237 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 238 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 239 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 240 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 241 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 242 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 243 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 244 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 245 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 246 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 247 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 248 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 249 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 250 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 251 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 252 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 253 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 254 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 255 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 256 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 257 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 258 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 259 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 260 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 261 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 262 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 263 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 264 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 265 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 266 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 267 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 268 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 269 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 270 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 271 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 272 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 273 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 274 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 275 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 276 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 277 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 278 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 279 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 280 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 281 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 282 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 283 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 284 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 285 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 286 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 287 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 288 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 289 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 290 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 291 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 292 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 293 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 294 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 295 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 296 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 301 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 302 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 303 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 304 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 305 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 306 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 307 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 308 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 309 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 310 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 311 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 312 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 313 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 314 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 315 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 316 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 317 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 318 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 319 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 320 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 321 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 322 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 323 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 324 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 325 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 326 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 327 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 328 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 329 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 330 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 331 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 332 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 333 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 334 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 335 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 336 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 337 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 338 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 339 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 340 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 341 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 342 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 347 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 348 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 349 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 350 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 351 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 352 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 353 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 354 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 355 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 360 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 361 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 362 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 363 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 364 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 365 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 366 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 367 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 368 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 369 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 370 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 375 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 376 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 377 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 378 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 379 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 380 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 381 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 382 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 383 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 384 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 385 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 386 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 387 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 388 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 389 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 390 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 391 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 392 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 393 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 394 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 395 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 396 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 397 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 398 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 399 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 400 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 401 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 402 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 403 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 404 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 405 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 406 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 407 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 408 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 409 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 410 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 411 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 412 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 413 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 414 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 415 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 416 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 417 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 418 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 419 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 420 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 421 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 422 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 423 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 424 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 425 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 426 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 427 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 428 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 433 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 434 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 435 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 440 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 441 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 442 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 447 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 448 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 449 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 450 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 451 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 452 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 453 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 454 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 455 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 456 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 457 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 458 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 459 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 460 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 461 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 462 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 463 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 464 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 465 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 466 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 467 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 472 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 477 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 478 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 479 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 480 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 485 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 486 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 487 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 492 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 493 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 494 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 499 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 500 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 501 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 502 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 503 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 504 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 505 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 506 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 507 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 508 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 509 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 510 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 511 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 512 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 513 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 518 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 519 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 520 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 521 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 522 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 523 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 524 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 525 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 526 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 527 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 528 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 529 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 530 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 531 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 532 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 533 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 534 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 535 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 536 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 537 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 538 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 539 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 540 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 545 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 546 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 547 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 548 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 549 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 550 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 551 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 556 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 557 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 558 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 559 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 560 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 561 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 562 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 563 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 564 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 565 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 566 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 567 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 568 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 569 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 570 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 571 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 572 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 573 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 574 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 579 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo144_s20.cif b/soup/screen/mmifs/denovo144_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2988cb901fe93f8e33f2f269366b40109fec6233 --- /dev/null +++ b/soup/screen/mmifs/denovo144_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 15 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 20 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 21 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 22 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 27 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 28 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 29 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 30 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 35 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 36 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 37 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 50 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 51 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 56 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 57 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 58 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 59 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 64 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 65 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 70 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 71 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 72 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 73 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 74 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 79 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 80 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 81 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 86 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 87 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 88 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 93 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 94 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 95 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 104 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 109 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 110 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 115 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 120 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 121 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 122 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 123 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 124 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 125 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 126 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 131 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 132 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 133 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 134 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 135 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 136 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 137 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 138 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 139 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 140 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 141 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 142 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 143 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 144 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 145 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 150 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 151 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 152 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 153 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 154 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 155 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 156 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 157 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 158 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 159 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 160 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 161 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 162 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 163 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 164 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 165 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 170 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 171 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 172 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 173 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 174 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 179 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 180 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 181 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 186 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 187 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 188 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 189 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 190 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 195 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 196 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 197 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 202 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 203 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 204 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 205 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 206 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 211 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 212 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 213 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 214 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 215 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 216 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 217 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 218 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 219 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 220 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 221 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 222 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 223 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 224 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 225 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 230 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 231 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 232 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 233 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 234 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 235 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 236 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 241 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 242 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 243 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 244 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 245 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 246 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 247 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 252 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 253 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 254 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 255 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 260 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 265 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 266 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 267 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 268 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 269 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 270 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 271 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 272 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 273 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 278 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 279 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 280 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 281 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 282 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 287 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 288 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 289 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 290 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 291 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 292 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 293 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 294 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 295 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 296 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 297 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 302 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 303 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 304 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 305 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 306 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 307 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 308 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 309 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 310 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 319 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 320 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 321 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 326 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 327 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 328 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 329 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 330 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 335 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 336 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 337 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 342 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 347 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 348 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 349 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 350 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 351 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 352 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 353 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 354 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 355 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 356 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 357 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 358 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 359 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 360 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 361 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 362 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 363 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 364 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 369 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 370 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 371 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 372 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 373 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 374 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 375 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 376 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 377 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 378 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 379 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 380 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 381 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 382 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 383 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 384 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 385 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 386 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 387 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 388 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 389 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 390 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 391 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 392 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 393 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 394 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 395 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 396 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 397 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 402 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 403 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 404 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 409 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 410 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 411 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 412 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 413 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 414 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 415 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 416 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 417 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 418 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 419 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 420 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 421 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 422 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 423 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 424 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 425 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 426 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 427 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 428 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 429 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 430 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 431 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 432 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 433 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 434 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 435 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 436 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 437 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 438 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 439 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 440 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 441 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 442 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 443 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 444 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 445 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 446 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 447 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 448 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 449 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 450 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 451 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 452 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 453 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 454 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 455 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 456 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 457 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 458 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 459 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 460 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 461 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 462 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 463 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 464 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 465 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 466 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 467 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 468 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 473 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 474 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 475 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 480 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 485 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 486 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 487 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 488 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 489 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 490 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 491 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 492 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 493 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 494 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 495 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 496 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 497 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 498 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 499 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 504 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 505 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 506 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 507 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 508 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 509 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 510 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 511 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 512 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 513 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 514 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 515 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 516 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 517 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 518 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 519 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 520 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 521 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 522 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 523 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 524 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 525 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 526 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 527 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 528 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 529 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 530 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 531 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 532 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 533 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 534 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 535 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 536 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 541 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 542 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 543 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 544 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 545 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 546 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 547 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 548 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 549 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 550 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 551 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 552 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 553 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 554 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 559 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 560 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 561 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 562 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 563 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 564 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 565 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 566 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 567 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 568 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 569 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 570 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 575 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 576 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 577 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 578 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 579 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 580 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 581 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 582 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 583 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 584 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 585 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo145_s20.cif b/soup/screen/mmifs/denovo145_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8530183a3e6dc89b5a40c6e74a0d60c2c84c776f --- /dev/null +++ b/soup/screen/mmifs/denovo145_s20.cif @@ -0,0 +1,623 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 14 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 15 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 16 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 17 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 18 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 23 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 24 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 29 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 30 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 31 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 32 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 33 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 42 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 43 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 44 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 45 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 46 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 47 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 48 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 53 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 54 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 59 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 60 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 61 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 62 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 63 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 64 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 65 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 66 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 67 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 68 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 69 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 70 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 71 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 72 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 73 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 78 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 79 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 80 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 81 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 86 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 87 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 88 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 93 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 94 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 95 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 96 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 97 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 98 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 99 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 100 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 101 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 102 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 103 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 104 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 105 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 106 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 107 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 108 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 109 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 110 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 111 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 112 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 113 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 114 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 115 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 116 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 117 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 118 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 119 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 120 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 125 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 126 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 127 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 128 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 129 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 134 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 135 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 136 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 137 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 138 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 139 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 140 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 141 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 142 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 143 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 144 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 149 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 158 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 159 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 160 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 161 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 162 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 167 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 168 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 169 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 170 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 171 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 172 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 173 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 174 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 175 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 176 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 177 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 178 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 179 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 180 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 181 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 186 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 187 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 188 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 189 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 190 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 191 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 192 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 193 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 194 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 195 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 196 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 197 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 198 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 199 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 200 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 201 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 202 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 203 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 204 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 205 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 206 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 207 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 208 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 209 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 210 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 211 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 212 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 213 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 218 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 219 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 220 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 225 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 226 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 227 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 228 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 229 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 234 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 235 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 236 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 237 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 238 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 239 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 240 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 241 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 242 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 243 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 244 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 245 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 246 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 247 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 248 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 249 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 250 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 251 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 252 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 253 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 254 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 255 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 256 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 257 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 258 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 259 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 260 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 261 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 262 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 263 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 264 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 265 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 266 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 267 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 268 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 269 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 270 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 271 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 272 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 273 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 274 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 275 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 276 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 277 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 278 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 279 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 280 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 281 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 282 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 283 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 288 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 289 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 290 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 291 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 292 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 293 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 294 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 295 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 296 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 297 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 298 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 299 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 300 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 305 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 306 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 307 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 308 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 309 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 310 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 311 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 312 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 313 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 314 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 315 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 316 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 317 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 318 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 323 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 324 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 325 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 326 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 327 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 328 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 329 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 330 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 331 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 332 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 333 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 334 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 335 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 336 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 337 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 338 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 339 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 340 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 345 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 346 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 347 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 348 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 349 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 350 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 351 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 352 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 353 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 354 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 359 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 360 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 361 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 362 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 363 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 364 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 365 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 366 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 367 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 368 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 369 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 370 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 375 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 376 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 377 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 378 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 379 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 380 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 381 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 386 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 387 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 388 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 389 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 390 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 391 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 392 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 393 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 394 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 395 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 396 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 397 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 398 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 399 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 400 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 401 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 402 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 403 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 404 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 409 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 410 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 411 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 412 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 413 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 414 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 415 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 416 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 417 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 418 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 419 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 420 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 421 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 422 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 423 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 424 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 425 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 426 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 427 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 428 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 429 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 430 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 431 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 432 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 433 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 434 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 435 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 436 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 437 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 438 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 439 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 440 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 441 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 442 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 443 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 444 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 445 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 446 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 447 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 448 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 449 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 450 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 451 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 452 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 453 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 454 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 455 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 456 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 457 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 458 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 459 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 460 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 461 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 462 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 463 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 464 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 465 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 466 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 467 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 468 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 469 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 470 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 471 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 472 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 473 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 474 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 475 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 476 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 477 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 478 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 479 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 480 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 481 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 482 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 483 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 488 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 489 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 490 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 491 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 492 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 493 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 494 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 495 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 496 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 497 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 498 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 499 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 500 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 501 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 502 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 503 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 504 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 505 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 506 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 507 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 508 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 509 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 510 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 511 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 512 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 513 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 514 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 515 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 516 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 517 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 518 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 519 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 520 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 521 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 522 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 523 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 524 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 525 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 526 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 527 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 528 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 529 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 530 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 531 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 532 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 533 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 534 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 535 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 536 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 537 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 538 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 539 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 540 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 541 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 542 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 543 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 544 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 545 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 546 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 547 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 548 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 549 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 550 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 551 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 552 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 553 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 554 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 555 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 556 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 557 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 558 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 559 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 560 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 561 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 562 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 563 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 564 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 565 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 566 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 567 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 568 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 569 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 570 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 571 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 572 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 573 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 574 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 575 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 576 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 577 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 578 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 579 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 580 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 581 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 582 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 583 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 584 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 585 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 586 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 587 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 588 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 589 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 590 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 591 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 592 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 593 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 594 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 595 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 596 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 597 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 598 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 599 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 600 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 601 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 602 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 603 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 604 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 605 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 606 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 607 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo146_s20.cif b/soup/screen/mmifs/denovo146_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6f824124d7fc8e404dd5189318826107398b98f0 --- /dev/null +++ b/soup/screen/mmifs/denovo146_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 22 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 23 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 24 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 25 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 30 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 31 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 32 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 33 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 34 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 39 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 40 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 41 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 42 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 47 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 48 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 49 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 54 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 55 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 56 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 57 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 58 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 63 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 64 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 65 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 66 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 67 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 68 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 69 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 74 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 75 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 84 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 85 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 86 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 87 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 88 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 93 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 98 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 103 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 104 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 105 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 106 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 107 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 108 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 109 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 110 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 111 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 112 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 113 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 114 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 115 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 116 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 117 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 118 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 123 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 124 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 125 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 126 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 127 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 132 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 133 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 134 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 139 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 140 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 141 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 142 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 147 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 148 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 149 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 150 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 151 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 156 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 157 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 158 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 163 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 164 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 165 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 166 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 167 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 168 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 169 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 174 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 175 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 176 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 177 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 178 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 179 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 180 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 181 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 182 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 183 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 188 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 189 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 190 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 195 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 196 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 197 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 198 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 199 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 200 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 201 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 202 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 207 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 208 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 209 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 210 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 211 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 212 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 213 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 214 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 215 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 216 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 217 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 218 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 219 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 220 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 221 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 222 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 227 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 228 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 229 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 230 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 231 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 236 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 237 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 238 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 243 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 244 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 245 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 246 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 247 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 248 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 249 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 250 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 251 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 252 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 253 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 254 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 259 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 260 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 265 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 266 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 267 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 268 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 269 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 274 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 275 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 276 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 277 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 278 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 287 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 288 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 289 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 290 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 291 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 292 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 293 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 294 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 295 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 296 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 297 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 298 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 299 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 300 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 305 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 306 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 307 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 308 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 309 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 314 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 315 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 316 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 317 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 318 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 319 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 320 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 321 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 322 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 323 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 324 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 325 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 326 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 327 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 328 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 329 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 330 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 331 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 332 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 333 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 334 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 335 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 336 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 337 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 338 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 339 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 340 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 341 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 342 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 343 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 344 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 345 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 346 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 347 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 348 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 349 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 350 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 351 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 356 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 357 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 362 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 363 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 368 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 369 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 370 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 375 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 376 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 381 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 382 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 383 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 384 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 385 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 386 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 387 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 388 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 389 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 390 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 391 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 392 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 401 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 402 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 403 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 404 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 409 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 410 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 411 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 412 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 413 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 414 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 415 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 416 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 417 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 418 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 419 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 420 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 421 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 422 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 423 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 424 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 425 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 426 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 427 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 428 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 429 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 430 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 431 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 432 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 433 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 434 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 435 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 436 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 437 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 438 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 439 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 440 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 441 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 442 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 443 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 444 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 445 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 446 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 451 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 456 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 457 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 458 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 459 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 460 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 461 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 462 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 463 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 464 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 465 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 466 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 471 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 472 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 473 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 474 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 475 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 476 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 477 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 482 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 483 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 484 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 485 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 486 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 487 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 488 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 489 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 490 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 491 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 492 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 493 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 494 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 499 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 500 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 501 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 506 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 507 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 508 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 509 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 510 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 511 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 516 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 517 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 518 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 519 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 520 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 521 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 522 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 523 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 524 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 525 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 526 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 527 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 528 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 529 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 530 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 531 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 532 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 533 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 534 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 535 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 536 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 537 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 538 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 539 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 540 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 541 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 542 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 543 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 548 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 549 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 550 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 559 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 560 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 561 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 562 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 563 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 564 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 565 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 566 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 567 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 568 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 569 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 570 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 575 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 576 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 577 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo147_s20.cif b/soup/screen/mmifs/denovo147_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..fa1259a93519eb710820eaf311cca2f96ac76aa6 --- /dev/null +++ b/soup/screen/mmifs/denovo147_s20.cif @@ -0,0 +1,563 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 21 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 22 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 31 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 32 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 33 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 34 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 35 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 40 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 41 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 42 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 47 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 48 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 49 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 50 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 51 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 60 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 61 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 62 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 63 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 68 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 69 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 70 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 75 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 76 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 81 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 82 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 83 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 84 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 85 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 86 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 87 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 96 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 97 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 98 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 99 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 100 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 105 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 106 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 111 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 116 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 117 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 118 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 119 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 120 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 121 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 122 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 127 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 128 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 129 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 130 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 131 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 132 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 133 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 134 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 135 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 136 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 137 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 142 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 147 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 148 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 149 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 150 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 151 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 152 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 153 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 158 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 159 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 164 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 165 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 166 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 167 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 172 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 173 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 174 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 175 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 176 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 177 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 178 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 183 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 184 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 185 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 186 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 187 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 192 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 193 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 194 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 195 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 196 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 197 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 198 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 199 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 204 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 205 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 206 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 207 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 208 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 213 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 218 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 219 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 220 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 221 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 226 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 227 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 228 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 229 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 230 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 231 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 232 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 233 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 234 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 235 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 244 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 245 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 246 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 251 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 252 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 253 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 254 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 255 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 256 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 261 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 262 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 263 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 264 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 265 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 266 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 267 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 268 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 269 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 270 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 271 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 272 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 273 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 274 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 275 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 276 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 277 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 278 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 283 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 284 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 285 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 286 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 287 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 288 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 289 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 290 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 291 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 292 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 293 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 294 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 295 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 296 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 301 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 302 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 303 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 304 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 305 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 306 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 307 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 308 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 309 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 310 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 311 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 312 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 313 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 314 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 315 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 316 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 317 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 318 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 319 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 320 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 321 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 322 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 323 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 324 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 325 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 326 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 327 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 328 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 329 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 330 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 331 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 332 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 333 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 334 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 335 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 336 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 337 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 338 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 339 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 340 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 341 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 342 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 343 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 344 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 345 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 346 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 347 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 348 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 349 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 350 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 351 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 352 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 353 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 354 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 355 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 356 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 357 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 358 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 359 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 360 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 361 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 362 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 363 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 364 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 365 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 366 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 367 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 368 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 369 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 370 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 371 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 372 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 373 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 374 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 375 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 376 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 377 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 378 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 379 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 380 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 381 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 382 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 383 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 384 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 385 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 386 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 387 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 388 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 389 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 390 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 391 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 392 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 393 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 394 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 395 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 396 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 397 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 398 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 399 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 400 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 401 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 402 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 403 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 404 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 405 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 406 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 407 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 408 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 409 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 410 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 411 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 412 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 413 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 414 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 415 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 416 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 417 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 418 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 419 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 420 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 421 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 422 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 423 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 424 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 425 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 426 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 427 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 428 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 429 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 430 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 431 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 432 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 433 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 434 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 435 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 436 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 437 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 438 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 439 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 440 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 441 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 442 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 443 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 444 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 445 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 446 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 447 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 448 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 449 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 450 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 451 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 452 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 453 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 454 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 455 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 456 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 457 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 458 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 459 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 460 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 461 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 462 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 463 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 464 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 465 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 466 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 467 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 468 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 469 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 470 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 471 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 472 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 473 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 474 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 475 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 476 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 477 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 478 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 479 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 480 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 481 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 482 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 483 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 484 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 485 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 486 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 487 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 488 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 489 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 490 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 491 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 492 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 493 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 494 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 495 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 496 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 497 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 498 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 499 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 500 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 501 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 502 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 503 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 504 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 505 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 506 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 507 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 508 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 509 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 510 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 511 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 512 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 513 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 514 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 515 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 516 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 517 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 518 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 519 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 520 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 521 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 522 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 523 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 524 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 525 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 526 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 527 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 528 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 529 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 530 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 531 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 532 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 533 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 534 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 535 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 536 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 537 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 538 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 539 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 540 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 541 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 542 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 543 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 544 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 545 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 546 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 547 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo148_s20.cif b/soup/screen/mmifs/denovo148_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3a57979f057cb77d8146bd75e23e8884dab06af2 --- /dev/null +++ b/soup/screen/mmifs/denovo148_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 10 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 11 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 12 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 17 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 18 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 19 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 20 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 21 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 22 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 23 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 28 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 33 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 34 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 35 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 40 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 45 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 46 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 47 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 48 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 49 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 50 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 51 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 52 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 53 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 58 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 59 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 60 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 61 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 62 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 63 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 64 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 65 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 66 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 67 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 68 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 73 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 74 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 75 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 76 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 81 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 82 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 83 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 88 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 89 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 90 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 91 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 92 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 97 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 102 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 103 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 104 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 105 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 106 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 111 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 112 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 113 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 114 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 115 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 120 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 121 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 122 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 127 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 132 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 133 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 134 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 139 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 144 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 145 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 146 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 147 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 148 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 149 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 150 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 151 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 156 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 161 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 162 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 163 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 164 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 165 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 170 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 171 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 172 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 173 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 174 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 175 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 176 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 177 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 178 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 179 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 180 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 181 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 182 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 183 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 184 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 185 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 186 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 187 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 188 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 189 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 190 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 191 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 192 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 193 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 194 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 195 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 196 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 197 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 198 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 199 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 200 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 201 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 202 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 203 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 204 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 205 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 206 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 207 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 208 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 209 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 210 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 211 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 212 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 213 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 214 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 215 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 216 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 217 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 218 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 223 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 224 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 225 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 226 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 227 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 228 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 229 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 230 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 231 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 232 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 233 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 234 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 239 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 240 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 241 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 242 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 243 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 248 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 249 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 250 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 251 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 252 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 257 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 258 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 259 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 260 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 261 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 266 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 267 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 268 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 269 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 270 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 275 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 276 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 277 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 278 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 279 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 280 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 281 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 290 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 291 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 292 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 293 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 294 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 299 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 300 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 301 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 302 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 303 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 304 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 305 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 306 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 307 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 308 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 309 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 310 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 311 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 312 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 317 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 318 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 319 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 324 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 325 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 326 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 327 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 328 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 329 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 330 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 331 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 332 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 333 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 334 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 335 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 340 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 341 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 342 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 343 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 344 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 345 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 346 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 347 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 348 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 349 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 350 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 351 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 352 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 353 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 354 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 355 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 356 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 357 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 358 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 359 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 360 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 361 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 362 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 363 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 364 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 365 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 366 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 367 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 368 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 369 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 370 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 375 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 376 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 377 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 378 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 379 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 380 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 381 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 382 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 383 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 384 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 385 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 386 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 387 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 388 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 389 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 390 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 391 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 392 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 393 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 394 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 395 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 396 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 397 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 398 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 399 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 400 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 401 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 402 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 403 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 404 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 409 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 410 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 411 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 412 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 413 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 414 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 415 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 416 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 417 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 418 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 419 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 420 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 421 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 422 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 423 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 424 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 425 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 426 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 427 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 428 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 429 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 430 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 431 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 432 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 433 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 434 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 435 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 436 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 437 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 438 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 439 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 440 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 441 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 442 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 443 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 444 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 445 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 446 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 447 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 448 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 449 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 450 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 451 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 452 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 453 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 454 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 455 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 456 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 457 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 458 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 459 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 460 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 461 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 462 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 463 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 464 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 465 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 466 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 467 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 468 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 469 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 470 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 471 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 472 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 473 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 474 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 475 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 476 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 477 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 478 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 479 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 480 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 481 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 482 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 483 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 484 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 485 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 486 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 487 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 488 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 489 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 490 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 491 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 492 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 493 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 494 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 495 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 496 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 497 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 498 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 499 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 500 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 501 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 502 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 503 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 504 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 505 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 506 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 507 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 508 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 509 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 510 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 511 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 512 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 513 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 514 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 515 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 516 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 517 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 518 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 519 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 520 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 521 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 522 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 523 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 524 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 525 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 526 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 527 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 528 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 529 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 530 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 531 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 532 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 533 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 534 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 535 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 536 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 537 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 538 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 539 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 540 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 541 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 542 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 543 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 544 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 545 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 546 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 547 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 548 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 549 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 550 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 551 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 552 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 553 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 554 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 555 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 556 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 557 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 558 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 559 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 560 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 561 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 562 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 563 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 564 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 565 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 566 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 567 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 568 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 569 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 570 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 571 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 572 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 573 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 574 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 575 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 576 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 577 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 578 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 579 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 580 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 581 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 582 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 583 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 584 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 585 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 586 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 587 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 588 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 589 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 590 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 591 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 592 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 593 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 594 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 595 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo149_s20.cif b/soup/screen/mmifs/denovo149_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f09548e8395c940e618ef17292183309e9e66514 --- /dev/null +++ b/soup/screen/mmifs/denovo149_s20.cif @@ -0,0 +1,630 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 10 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 11 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 12 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 13 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 18 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 19 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 20 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 21 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 22 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 23 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 24 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 29 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 30 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 35 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 36 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 37 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 38 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 43 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 44 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 45 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 50 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 51 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 52 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 53 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 54 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 59 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 60 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 61 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 66 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 67 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 68 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 69 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 70 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 71 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 72 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 77 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 78 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 79 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 88 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 89 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 90 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 95 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 96 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 97 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 98 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 99 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 104 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 105 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 106 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 107 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 108 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 109 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 110 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 119 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 120 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 121 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 126 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 127 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 128 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 129 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 130 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 131 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 132 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 137 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 138 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 139 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 140 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 141 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 146 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 147 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 148 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 153 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 154 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 155 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 156 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 157 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 158 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 159 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 160 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 161 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 162 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 163 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 164 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 165 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 166 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 167 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 168 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 169 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 170 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 171 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 172 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 173 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 174 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 175 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 176 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 177 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 178 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 179 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 180 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 181 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 182 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 183 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 184 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 185 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 186 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 187 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 188 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 189 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 190 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 191 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 192 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 193 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 194 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 195 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 200 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 201 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 202 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 207 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 208 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 209 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 210 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 211 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 212 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 213 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 218 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 219 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 220 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 225 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 226 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 227 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 228 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 229 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 230 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 231 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 232 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 233 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 234 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 235 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 236 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 237 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 238 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 239 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 240 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 241 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 242 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 243 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 244 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 245 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 246 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 247 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 248 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 249 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 250 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 251 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 252 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 253 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 254 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 259 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 260 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 261 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 262 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 263 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 264 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 265 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 266 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 267 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 268 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 269 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 270 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 271 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 272 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 273 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 274 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 275 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 276 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 277 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 278 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 279 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 280 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 281 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 282 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 283 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 284 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 285 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 286 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 287 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 288 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 289 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 290 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 291 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 292 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 293 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 294 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 295 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 296 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 297 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 298 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 299 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 300 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 301 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 302 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 303 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 304 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 305 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 306 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 307 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 308 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 309 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 310 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 311 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 312 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 313 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 314 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 315 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 316 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 317 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 318 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 319 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 320 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 321 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 322 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 323 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 324 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 325 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 326 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 327 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 328 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 329 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 330 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 331 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 332 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 333 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 334 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 335 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 336 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 337 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 338 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 339 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 340 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 341 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 342 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 343 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 344 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 345 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 346 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 347 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 348 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 349 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 350 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 351 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 352 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 353 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 354 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 355 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 356 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 357 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 358 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 359 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 360 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 361 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 362 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 363 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 364 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 365 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 366 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 367 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 368 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 369 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 370 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 371 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 372 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 373 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 374 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 375 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 376 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 377 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 378 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 379 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 380 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 381 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 382 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 383 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 384 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 385 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 386 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 387 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 388 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 389 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 390 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 391 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 392 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 393 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 394 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 395 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 396 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 397 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 398 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 399 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 400 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 401 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 402 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 403 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 404 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 405 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 406 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 407 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 408 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 409 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 410 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 411 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 412 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 413 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 414 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 415 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 416 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 417 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 418 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 419 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 420 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 421 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 422 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 423 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 424 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 425 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 426 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 427 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 428 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 429 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 430 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 431 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 432 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 433 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 434 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 435 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 436 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 437 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 438 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 439 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 440 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 441 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 442 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 443 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 444 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 445 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 446 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 447 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 448 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 449 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 450 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 451 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 452 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 453 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 454 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 455 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 456 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 457 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 458 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 459 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 460 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 461 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 462 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 463 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 464 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 465 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 466 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 467 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 468 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 469 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 470 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 471 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 472 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 473 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 474 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 475 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 476 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 477 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 478 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 479 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 480 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 481 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 482 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 483 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 484 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 485 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 486 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 487 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 488 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 489 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 490 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 491 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 492 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 493 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 494 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 495 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 496 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 497 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 498 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 499 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 500 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 501 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 502 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 503 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 504 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 505 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 506 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 507 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 508 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 509 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 510 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 511 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 512 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 513 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 514 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 515 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 516 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 517 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 518 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 519 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 520 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 521 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 522 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 523 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 524 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 525 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 526 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 527 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 528 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 529 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 530 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 531 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 532 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 533 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 534 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 535 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 536 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 537 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 538 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 539 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 540 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 541 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 542 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 543 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 544 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 545 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 546 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 547 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 548 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 549 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 550 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 551 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 552 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 553 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 554 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 555 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 556 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 557 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 558 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 559 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 560 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 561 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 562 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 563 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 564 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 565 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 566 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 567 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 568 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 569 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 570 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 571 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 572 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 573 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 574 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 575 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 576 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 577 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 578 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 579 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 580 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 581 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 582 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 583 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 584 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 585 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 586 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 587 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 588 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 589 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 590 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 591 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 592 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 593 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 594 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 595 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 596 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 597 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 598 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 599 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 600 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 601 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 602 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 603 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 604 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 605 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 606 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 607 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 608 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 609 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 610 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 611 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 612 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 613 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 614 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo14_s20.cif b/soup/screen/mmifs/denovo14_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a3fb59941b36e70cb2d5e0a8eff488b7dd739051 --- /dev/null +++ b/soup/screen/mmifs/denovo14_s20.cif @@ -0,0 +1,615 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 13 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 14 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 15 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 16 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 17 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 18 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 19 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 24 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 25 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 26 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 31 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 36 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 41 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 46 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 47 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 48 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 49 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 50 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 55 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 56 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 57 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 62 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 63 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 64 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 65 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 66 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 71 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 72 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 73 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 78 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 79 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 84 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 85 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 86 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 87 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 92 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 93 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 94 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 99 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 104 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 105 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 106 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 111 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 112 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 113 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 118 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 119 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 120 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 125 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 126 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 127 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 128 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 129 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 130 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 131 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 136 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 137 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 138 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 139 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 140 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 145 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 150 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 151 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 152 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 153 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 154 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 155 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 156 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 161 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 162 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 167 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 168 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 169 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 170 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 171 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 172 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 173 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 174 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 175 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 176 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 177 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 178 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 179 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 180 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 181 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 190 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 191 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 192 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 193 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 194 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 195 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 196 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 197 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 198 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 199 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 200 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 201 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 202 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 203 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 204 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 205 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 206 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 211 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 212 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 213 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 218 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 219 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 220 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 221 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 222 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 223 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 224 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 229 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 230 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 239 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 240 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 241 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 242 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 243 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 248 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 249 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 254 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 255 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 256 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 257 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 258 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 259 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 260 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 261 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 262 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 263 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 264 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 265 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 266 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 267 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 272 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 273 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 274 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 275 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 276 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 281 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 282 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 283 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 288 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 289 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 290 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 291 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 292 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 297 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 298 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 299 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 304 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 309 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 310 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 311 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 312 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 317 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 318 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 319 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 324 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 325 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 326 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 327 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 328 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 329 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 330 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 335 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 336 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 337 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 342 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 343 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 344 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 345 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 346 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 351 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 352 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 353 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 354 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 355 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 356 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 357 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 358 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 359 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 360 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 361 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 362 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 363 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 368 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 369 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 370 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 375 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 376 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 381 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 386 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 387 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 388 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 389 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 390 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 399 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 400 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 401 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 406 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 407 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 408 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 409 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 410 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 411 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 412 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 413 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 414 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 415 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 416 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 417 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 418 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 419 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 420 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 421 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 422 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 423 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 424 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 425 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 426 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 427 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 432 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 433 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 434 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 435 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 440 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 441 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 442 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 443 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 444 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 445 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 446 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 447 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 448 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 453 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 454 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 455 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 456 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 457 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 458 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 459 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 460 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 461 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 462 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 463 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 464 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 465 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 466 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 471 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 472 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 473 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 478 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 479 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 480 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 481 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 482 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 483 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 484 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 485 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 486 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 487 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 488 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 489 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 490 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 491 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 492 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 493 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 494 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 495 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 496 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 497 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 498 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 499 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 500 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 501 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 502 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 503 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 504 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 505 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 506 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 507 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 508 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 509 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 510 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 511 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 512 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 513 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 514 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 515 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 516 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 517 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 518 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 519 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 520 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 521 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 522 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 523 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 524 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 525 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 530 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 531 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 532 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 533 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 534 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 535 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 536 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 541 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 542 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 543 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 544 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 545 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 546 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 547 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 548 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 549 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 550 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 551 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 552 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 553 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 554 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 555 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 556 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 557 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 558 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 563 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 564 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 565 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 566 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 567 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 568 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 569 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 570 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 571 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 572 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 573 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 574 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 575 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 576 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 577 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 578 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 579 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 580 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 581 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 582 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 583 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 584 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 585 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 586 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 587 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 588 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 589 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 590 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 591 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 592 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 593 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 594 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 595 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 596 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 597 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 598 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 599 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo150_s20.cif b/soup/screen/mmifs/denovo150_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b0845eb6248ff7da0fce43757bfe724c11e8c55a --- /dev/null +++ b/soup/screen/mmifs/denovo150_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 10 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 11 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 12 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 13 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 14 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 19 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 20 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 21 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 26 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 27 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 32 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 33 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 34 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 39 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 40 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 41 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 42 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 43 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 44 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 45 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 50 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 51 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 52 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 57 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 58 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 59 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 64 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 65 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 66 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 67 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 68 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 73 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 74 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 75 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 76 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 81 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 82 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 83 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 84 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 89 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 90 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 91 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 92 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 93 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 98 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 103 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 104 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 109 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 110 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 111 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 116 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 117 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 118 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 119 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 124 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 125 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 126 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 131 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 132 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 133 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 138 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 139 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 140 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 141 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 146 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 147 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 148 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 153 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 154 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 155 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 160 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 161 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 162 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 167 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 168 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 169 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 174 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 175 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 176 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 177 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 178 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 183 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 184 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 185 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 186 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 191 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 192 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 193 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 198 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 199 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 200 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 205 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 206 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 207 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 212 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 213 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 214 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 219 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 220 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 221 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 230 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 235 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 236 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 237 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 238 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 239 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 240 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 241 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 250 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 251 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 252 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 253 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 254 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 255 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 256 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 257 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 258 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 259 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 260 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 265 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 266 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 267 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 272 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 273 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 278 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 279 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 280 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 281 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 282 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 283 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 284 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 285 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 286 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 287 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 288 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 289 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 294 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 295 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 296 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 297 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 298 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 303 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 304 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 305 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 310 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 311 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 312 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 313 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 314 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 319 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 320 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 321 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 322 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 327 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 328 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 333 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 334 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 335 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 336 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 337 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 342 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 347 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 348 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 349 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 354 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 355 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 356 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 361 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 362 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 363 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 364 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 365 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 366 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 367 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 368 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 369 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 370 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 375 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 376 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 377 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 378 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 379 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 380 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 381 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 382 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 383 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 384 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 385 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 386 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 387 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 388 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 389 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 390 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 391 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 392 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 393 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 402 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 403 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 404 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 409 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 410 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 411 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 412 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 413 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 414 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 415 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 416 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 417 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 418 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 419 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 420 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 421 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 422 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 423 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 424 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 425 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 426 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 427 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 428 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 429 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 430 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 431 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 432 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 433 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 434 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 435 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 436 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 437 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 438 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 439 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 440 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 441 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 442 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 443 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 444 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 445 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 446 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 447 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 448 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 449 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 450 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 451 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 452 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 453 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 454 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 455 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 456 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 457 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 458 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 459 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 460 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 461 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 462 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 463 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 464 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 465 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 466 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 467 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 468 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 469 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 470 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 475 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 476 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 477 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 478 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 479 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 480 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 481 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 482 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 483 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 484 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 485 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 486 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 487 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 488 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 489 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 494 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 495 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 496 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 497 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 498 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 503 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 504 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 509 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 510 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 511 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 512 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 517 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 518 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 519 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 524 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 525 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 526 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 527 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 528 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 529 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 530 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 531 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 532 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 533 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 534 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 535 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 536 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 537 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 538 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 539 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 540 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 541 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 542 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 543 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 544 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 545 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 546 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 547 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 548 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 549 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 554 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 555 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 556 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 561 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 562 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 563 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 564 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 565 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 566 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 567 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 568 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 569 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 570 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 571 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 572 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 573 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 574 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 575 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 576 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 577 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo151_s20.cif b/soup/screen/mmifs/denovo151_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..70800459bc9a782441f01c5f22c7ee844b0c41e1 --- /dev/null +++ b/soup/screen/mmifs/denovo151_s20.cif @@ -0,0 +1,619 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 12 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 13 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 14 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 19 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 20 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 21 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 22 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 23 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 28 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 29 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 30 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 35 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 36 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 37 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 42 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 43 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 44 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 49 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 50 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 59 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 60 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 61 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 62 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 67 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 68 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 69 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 70 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 75 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 76 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 77 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 82 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 83 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 84 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 89 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 90 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 91 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 92 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 93 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 94 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 95 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 100 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 101 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 102 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 103 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 104 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 109 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 110 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 111 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 112 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 113 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 118 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 119 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 124 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 125 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 126 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 131 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 132 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 137 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 138 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 139 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 140 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 141 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 146 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 147 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 148 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 149 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 150 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 151 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 152 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 157 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 162 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 167 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 168 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 169 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 174 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 175 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 176 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 181 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 182 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 183 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 184 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 185 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 190 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 191 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 192 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 193 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 194 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 195 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 196 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 197 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 198 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 199 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 204 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 205 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 206 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 207 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 208 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 213 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 214 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 219 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 220 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 221 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 226 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 227 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 228 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 229 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 230 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 231 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 232 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 233 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 234 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 235 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 236 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 245 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 246 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 247 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 252 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 253 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 254 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 255 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 256 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 261 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 262 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 263 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 268 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 269 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 270 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 271 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 272 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 277 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 278 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 279 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 284 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 285 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 286 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 291 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 292 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 293 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 298 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 299 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 300 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 305 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 306 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 307 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 308 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 309 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 314 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 315 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 316 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 317 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 318 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 319 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 320 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 321 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 322 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 323 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 324 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 325 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 326 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 327 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 328 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 329 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 330 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 331 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 332 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 337 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 342 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 343 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 344 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 345 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 346 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 351 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 352 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 353 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 354 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 355 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 356 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 357 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 358 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 359 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 360 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 361 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 362 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 363 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 364 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 369 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 370 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 371 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 372 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 373 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 374 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 375 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 376 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 377 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 378 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 379 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 380 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 381 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 382 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 383 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 388 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 389 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 390 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 391 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 392 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 393 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 394 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 395 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 396 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 397 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 398 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 399 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 404 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 405 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 406 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 411 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 412 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 413 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 414 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 415 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 416 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 417 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 418 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 419 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 420 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 421 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 422 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 423 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 424 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 425 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 426 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 427 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 428 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 429 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 430 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 431 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 432 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 433 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 434 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 435 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 436 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 437 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 438 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 439 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 440 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 441 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 442 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 443 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 444 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 445 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 446 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 447 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 448 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 449 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 450 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 451 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 452 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 453 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 454 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 455 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 456 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 457 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 458 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 459 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 460 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 461 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 462 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 463 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 464 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 465 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 466 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 467 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 468 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 473 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 474 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 475 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 476 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 477 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 478 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 479 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 480 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 481 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 482 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 483 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 484 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 485 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 486 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 487 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 488 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 489 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 490 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 491 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 492 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 497 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 498 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 499 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 500 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 501 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 506 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 507 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 508 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 509 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 510 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 511 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 512 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 513 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 514 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 515 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 516 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 517 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 518 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 519 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 520 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 521 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 522 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 523 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 524 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 525 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 526 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 527 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 528 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 529 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 530 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 531 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 532 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 533 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 534 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 535 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 536 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 537 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 538 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 539 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 540 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 541 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 542 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 543 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 544 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 545 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 546 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 547 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 548 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 549 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 554 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 555 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 556 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 557 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 558 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 559 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 560 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 561 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 562 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 563 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 564 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 565 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 566 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 567 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 572 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 573 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 574 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 579 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 584 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 585 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 586 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 591 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 592 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 593 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 594 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 595 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 596 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 597 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 598 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 599 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 600 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 601 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 602 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 603 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo152_s20.cif b/soup/screen/mmifs/denovo152_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0d7f59b516cc5055aa064eb585e85b9be8a1ed65 --- /dev/null +++ b/soup/screen/mmifs/denovo152_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 12 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 13 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 14 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 15 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 16 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 17 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 18 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 19 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 24 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 25 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 30 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 31 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 32 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 33 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 34 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 39 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 40 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 41 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 42 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 43 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 48 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 49 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 54 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 55 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 56 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 65 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 66 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 67 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 72 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 73 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 74 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 79 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 80 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 81 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 82 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 83 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 88 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 89 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 90 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 95 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 96 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 97 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 102 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 103 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 104 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 109 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 110 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 111 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 116 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 117 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 118 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 119 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 124 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 125 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 126 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 127 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 132 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 133 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 134 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 139 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 140 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 141 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 142 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 143 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 148 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 149 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 150 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 155 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 156 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 157 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 162 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 163 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 164 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 165 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 166 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 171 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 172 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 173 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 174 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 175 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 176 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 177 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 178 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 179 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 184 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 185 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 186 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 191 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 192 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 193 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 202 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 203 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 204 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 205 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 206 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 207 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 208 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 213 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 214 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 215 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 216 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 217 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 218 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 219 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 224 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 225 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 226 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 227 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 228 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 229 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 230 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 231 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 232 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 233 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 234 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 235 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 236 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 237 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 238 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 239 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 240 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 241 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 242 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 243 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 244 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 245 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 246 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 251 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 252 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 257 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 258 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 259 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 260 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 261 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 262 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 263 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 264 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 265 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 266 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 267 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 268 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 269 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 274 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 275 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 276 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 277 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 278 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 279 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 280 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 281 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 282 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 283 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 284 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 285 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 286 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 287 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 288 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 289 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 290 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 291 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 292 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 293 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 294 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 295 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 296 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 297 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 298 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 303 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 304 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 305 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 310 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 311 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 312 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 317 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 318 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 319 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 320 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 321 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 326 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 327 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 328 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 333 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 334 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 335 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 340 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 341 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 342 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 347 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 348 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 349 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 350 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 351 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 352 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 353 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 354 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 355 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 356 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 357 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 358 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 359 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 360 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 361 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 366 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 367 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 368 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 369 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 374 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 375 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 376 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 377 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 378 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 379 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 380 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 381 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 382 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 383 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 384 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 385 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 386 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 387 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 388 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 393 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 394 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 395 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 396 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 397 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 398 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 399 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 400 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 401 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 402 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 403 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 404 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 405 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 406 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 407 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 408 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 409 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 410 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 411 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 412 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 413 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 414 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 415 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 416 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 417 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 418 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 419 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 424 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 425 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 426 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 427 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 428 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 429 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 430 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 431 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 432 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 433 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 434 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 435 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 436 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 437 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 438 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 439 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 440 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 441 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 442 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 443 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 444 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 445 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 446 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 447 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 448 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 449 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 450 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 451 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 452 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 453 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 454 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 455 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 456 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 457 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 458 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 459 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 460 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 461 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 462 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 463 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 464 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 465 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 466 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 467 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 468 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 469 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 470 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 471 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 476 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 477 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 478 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 479 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 480 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 481 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 482 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 483 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 484 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 485 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 486 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 487 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 488 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 489 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 490 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 491 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 492 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 493 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 494 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 495 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 496 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 497 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 498 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 499 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 500 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 501 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 502 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 503 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 504 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 505 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 506 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 507 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 508 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 509 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 510 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 511 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 512 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 513 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 514 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 515 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 516 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 517 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 518 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 519 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 520 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 521 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 522 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 523 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 524 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 525 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 526 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 527 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 528 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 529 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 530 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 531 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 532 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 533 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 534 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 535 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 536 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 537 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 538 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 539 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 540 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 541 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 542 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 543 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 544 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 545 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 546 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 547 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 548 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 549 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 554 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 555 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 556 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 557 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 558 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 559 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 560 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 561 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 562 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 563 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 564 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 565 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 566 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 567 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 568 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 569 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 570 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 571 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 576 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 577 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 578 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 579 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 580 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 581 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 582 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 583 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 584 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 585 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 586 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 587 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 588 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 589 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 590 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 591 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 592 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 593 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 594 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 595 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 596 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 597 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 598 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo153_s20.cif b/soup/screen/mmifs/denovo153_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..442c114e00209de9ca7c43ef0c82ee8a43b30da3 --- /dev/null +++ b/soup/screen/mmifs/denovo153_s20.cif @@ -0,0 +1,576 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 17 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 18 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 19 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 24 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 25 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 26 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 35 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 36 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 37 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 42 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 43 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 44 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 45 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 46 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 47 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 48 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 53 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 58 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 59 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 60 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 65 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 66 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 67 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 72 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 77 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 78 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 79 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 80 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 85 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 86 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 87 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 88 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 89 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 94 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 99 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 100 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 105 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 106 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 107 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 112 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 113 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 122 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 123 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 124 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 125 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 126 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 127 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 128 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 129 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 130 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 131 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 132 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 133 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 134 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 135 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 136 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 137 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 138 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 139 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 140 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 141 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 142 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 143 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 144 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 145 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 146 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 147 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 148 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 149 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 150 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 151 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 152 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 153 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 154 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 155 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 156 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 157 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 158 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 159 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 160 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 161 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 162 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 163 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 164 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 165 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 166 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 167 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 168 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 169 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 170 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 171 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 172 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 173 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 174 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 175 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 176 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 177 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 178 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 179 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 180 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 181 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 182 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 187 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 188 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 189 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 190 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 191 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 192 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 193 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 194 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 195 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 196 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 197 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 198 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 199 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 200 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 201 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 202 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 203 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 204 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 205 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 206 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 207 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 208 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 209 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 210 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 211 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 212 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 213 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 214 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 215 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 216 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 217 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 218 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 219 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 220 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 221 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 222 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 223 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 224 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 225 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 226 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 227 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 228 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 229 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 230 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 231 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 232 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 233 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 234 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 235 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 236 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 237 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 238 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 239 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 240 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 241 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 242 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 243 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 244 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 245 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 246 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 247 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 248 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 249 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 250 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 251 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 252 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 253 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 254 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 255 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 256 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 257 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 258 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 259 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 260 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 261 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 262 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 263 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 264 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 265 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 266 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 267 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 268 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 269 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 270 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 271 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 272 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 273 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 274 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 275 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 276 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 277 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 278 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 279 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 280 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 281 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 282 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 283 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 284 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 285 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 286 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 287 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 288 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 289 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 290 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 291 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 292 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 293 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 294 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 295 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 296 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 297 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 298 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 299 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 300 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 301 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 302 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 303 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 304 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 305 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 306 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 307 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 308 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 309 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 310 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 311 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 312 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 313 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 314 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 315 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 316 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 317 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 318 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 319 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 320 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 321 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 322 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 323 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 324 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 325 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 326 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 327 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 328 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 329 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 330 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 331 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 332 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 333 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 334 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 335 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 336 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 337 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 338 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 339 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 340 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 341 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 342 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 343 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 344 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 345 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 346 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 347 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 348 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 349 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 350 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 351 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 352 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 353 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 354 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 355 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 356 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 357 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 358 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 359 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 360 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 361 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 362 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 363 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 364 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 365 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 366 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 367 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 368 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 369 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 370 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 371 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 372 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 373 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 374 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 375 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 376 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 377 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 378 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 379 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 380 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 381 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 382 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 383 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 384 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 385 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 386 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 387 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 388 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 389 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 390 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 391 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 392 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 393 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 394 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 395 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 396 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 397 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 398 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 399 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 400 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 401 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 402 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 403 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 404 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 405 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 406 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 407 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 412 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 413 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 414 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 415 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 416 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 417 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 418 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 419 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 420 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 421 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 422 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 423 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 424 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 425 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 426 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 431 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 432 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 433 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 434 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 435 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 436 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 437 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 438 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 439 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 440 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 441 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 442 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 443 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 444 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 445 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 446 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 447 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 448 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 449 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 450 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 451 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 452 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 453 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 454 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 455 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 456 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 457 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 458 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 459 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 460 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 461 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 462 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 463 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 464 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 465 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 470 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 471 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 472 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 473 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 474 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 475 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 476 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 481 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 482 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 483 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 484 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 485 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 486 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 487 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 488 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 489 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 490 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 491 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 492 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 493 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 494 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 495 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 496 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 497 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 498 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 499 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 500 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 501 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 502 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 503 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 504 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 509 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 510 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 511 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 516 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 517 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 518 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 519 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 520 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 521 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 522 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 523 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 524 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 525 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 526 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 527 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 528 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 529 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 530 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 531 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 532 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 533 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 534 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 535 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 536 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 537 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 538 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 539 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 540 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 541 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 542 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 543 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 544 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 545 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 546 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 547 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 548 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 549 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 550 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 551 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 552 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 553 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 554 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 555 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 556 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 557 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 558 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 559 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 560 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo154_s20.cif b/soup/screen/mmifs/denovo154_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2348f3020d07925c8da77d9653b4a9b60e3b1e29 --- /dev/null +++ b/soup/screen/mmifs/denovo154_s20.cif @@ -0,0 +1,615 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 19 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 20 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 21 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 22 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 32 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 33 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 38 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 39 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 40 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 41 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 46 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 47 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 48 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 49 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 50 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 51 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 52 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 53 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 54 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 55 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 56 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 61 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 62 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 63 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 72 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 73 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 74 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 79 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 80 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 81 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 82 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 87 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 88 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 89 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 90 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 91 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 96 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 97 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 98 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 99 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 100 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 105 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 110 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 111 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 116 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 117 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 118 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 119 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 120 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 125 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 126 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 127 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 128 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 133 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 134 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 135 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 136 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 137 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 142 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 143 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 144 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 145 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 146 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 147 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 148 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 149 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 150 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 151 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 156 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 157 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 158 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 163 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 164 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 165 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 170 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 171 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 172 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 177 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 178 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 179 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 184 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 185 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 186 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 191 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 192 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 197 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 198 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 199 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 200 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 201 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 202 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 203 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 204 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 205 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 206 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 207 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 216 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 217 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 218 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 223 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 224 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 225 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 226 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 227 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 228 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 229 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 230 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 231 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 232 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 233 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 234 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 235 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 236 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 237 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 238 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 239 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 240 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 245 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 246 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 247 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 248 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 249 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 250 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 251 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 256 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 257 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 258 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 259 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 260 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 265 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 266 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 267 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 268 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 269 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 274 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 275 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 276 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 277 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 278 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 279 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 280 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 281 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 282 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 283 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 284 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 285 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 286 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 287 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 288 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 289 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 290 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 291 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 292 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 293 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 294 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 295 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 296 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 297 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 298 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 299 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 300 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 305 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 306 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 307 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 308 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 309 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 310 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 311 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 316 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 317 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 318 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 323 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 324 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 325 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 330 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 331 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 332 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 333 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 334 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 335 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 336 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 337 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 338 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 339 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 340 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 341 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 342 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 343 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 344 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 345 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 346 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 347 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 348 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 349 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 354 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 355 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 356 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 357 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 358 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 359 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 360 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 361 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 362 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 363 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 364 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 365 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 366 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 367 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 368 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 369 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 370 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 371 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 372 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 373 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 374 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 375 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 376 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 377 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 378 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 379 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 380 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 381 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 382 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 383 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 384 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 385 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 386 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 387 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 388 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 389 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 390 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 391 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 392 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 393 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 394 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 399 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 400 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 401 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 402 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 403 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 404 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 405 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 406 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 407 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 408 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 409 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 410 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 411 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 412 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 413 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 414 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 415 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 416 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 417 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 418 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 419 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 420 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 421 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 422 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 423 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 424 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 425 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 426 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 427 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 428 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 429 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 430 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 431 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 432 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 433 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 434 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 435 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 436 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 437 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 438 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 439 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 440 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 441 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 442 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 443 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 444 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 445 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 446 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 447 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 452 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 453 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 454 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 455 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 456 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 457 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 458 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 459 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 460 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 461 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 462 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 463 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 464 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 465 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 466 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 467 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 468 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 469 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 470 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 471 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 472 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 473 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 474 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 475 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 476 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 477 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 478 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 479 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 480 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 481 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 482 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 483 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 484 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 485 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 486 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 487 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 488 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 489 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 490 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 491 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 492 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 493 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 494 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 495 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 496 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 497 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 498 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 499 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 500 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 501 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 502 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 503 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 504 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 505 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 506 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 507 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 508 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 509 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 510 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 511 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 512 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 513 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 514 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 515 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 516 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 517 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 518 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 519 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 520 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 521 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 522 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 523 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 524 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 525 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 526 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 527 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 528 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 529 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 530 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 531 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 532 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 533 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 534 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 535 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 536 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 537 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 538 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 539 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 540 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 541 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 542 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 543 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 544 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 545 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 546 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 547 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 548 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 549 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 550 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 551 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 552 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 553 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 554 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 555 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 556 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 557 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 558 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 559 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 560 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 561 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 562 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 563 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 564 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 565 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 566 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 567 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 568 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 569 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 570 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 571 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 572 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 573 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 574 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 575 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 576 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 577 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 578 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 579 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 580 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 581 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 582 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 583 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 584 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 585 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 586 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 587 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 588 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 593 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 594 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 595 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 596 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 597 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 598 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 599 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo155_s20.cif b/soup/screen/mmifs/denovo155_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..df3f033d8eb6485a1c6ca3a7bb2355090100f076 --- /dev/null +++ b/soup/screen/mmifs/denovo155_s20.cif @@ -0,0 +1,585 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 11 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 12 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 13 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 14 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 15 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 20 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 21 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 22 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 23 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 28 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 29 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 30 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 31 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 32 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 37 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 38 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 39 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 44 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 45 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 46 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 47 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 52 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 57 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 58 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 59 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 64 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 65 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 66 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 71 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 72 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 73 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 74 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 75 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 80 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 81 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 82 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 87 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 88 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 89 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 98 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 99 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 104 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 105 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 106 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 111 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 112 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 113 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 114 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 115 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 120 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 121 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 122 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 123 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 124 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 125 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 126 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 135 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 136 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 137 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 142 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 143 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 148 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 149 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 150 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 155 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 156 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 157 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 162 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 163 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 164 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 165 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 166 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 167 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 168 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 173 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 174 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 175 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 176 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 177 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 178 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 179 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 184 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 185 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 186 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 187 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 188 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 197 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 198 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 199 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 200 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 201 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 202 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 203 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 204 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 205 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 206 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 207 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 208 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 209 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 210 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 211 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 212 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 213 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 214 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 223 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 224 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 225 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 230 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 231 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 232 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 233 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 238 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 239 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 240 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 245 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 246 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 247 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 252 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 261 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 262 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 263 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 264 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 265 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 266 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 267 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 272 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 273 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 274 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 275 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 276 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 281 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 282 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 283 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 284 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 285 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 290 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 291 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 292 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 297 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 298 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 299 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 304 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 309 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 310 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 311 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 316 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 317 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 318 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 323 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 324 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 325 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 330 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 331 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 332 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 333 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 334 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 335 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 336 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 337 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 338 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 339 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 340 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 341 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 342 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 347 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 348 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 349 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 350 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 351 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 352 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 353 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 354 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 355 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 360 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 361 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 362 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 363 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 364 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 365 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 366 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 367 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 368 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 373 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 374 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 375 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 380 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 381 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 382 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 387 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 392 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 393 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 394 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 399 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 400 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 401 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 402 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 403 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 404 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 405 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 406 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 407 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 408 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 409 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 410 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 415 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 416 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 417 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 418 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 419 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 420 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 421 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 422 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 423 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 424 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 425 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 426 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 427 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 428 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 429 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 430 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 431 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 432 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 433 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 434 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 435 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 436 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 437 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 438 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 439 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 440 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 441 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 442 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 447 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 448 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 449 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 454 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 455 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 456 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 457 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 458 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 463 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 464 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 465 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 470 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 471 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 472 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 473 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 474 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 475 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 476 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 477 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 478 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 479 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 480 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 481 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 482 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 483 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 484 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 485 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 486 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 487 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 488 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 489 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 490 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 491 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 492 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 493 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 494 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 495 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 496 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 501 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 502 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 503 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 504 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 505 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 506 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 507 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 508 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 509 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 510 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 511 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 512 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 513 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 514 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 515 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 516 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 517 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 518 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 519 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 520 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 525 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 526 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 527 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 528 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 533 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 534 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 535 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 536 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 537 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 538 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 539 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 540 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 545 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 550 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 551 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 552 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 553 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 554 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 555 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 556 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 557 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 558 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 559 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 560 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 561 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 562 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 563 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 564 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 565 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 566 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 567 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 568 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 569 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo156_s20.cif b/soup/screen/mmifs/denovo156_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5d680eb0b2835227e5abf731d16e47e9e38a43b9 --- /dev/null +++ b/soup/screen/mmifs/denovo156_s20.cif @@ -0,0 +1,598 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 13 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 14 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 15 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 16 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 40 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 41 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 42 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 43 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 44 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 45 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 46 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 51 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 52 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 61 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 62 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 63 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 64 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 65 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 66 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 67 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 72 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 73 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 74 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 79 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 80 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 81 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 82 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 83 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 88 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 89 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 94 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 95 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 100 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 101 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 106 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 107 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 108 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 113 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 114 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 115 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 116 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 117 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 118 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 119 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 124 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 125 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 126 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 131 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 132 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 133 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 138 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 139 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 140 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 141 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 142 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 143 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 144 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 145 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 146 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 151 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 152 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 153 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 154 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 155 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 156 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 157 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 162 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 163 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 164 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 165 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 166 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 167 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 168 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 173 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 174 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 175 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 180 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 181 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 182 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 183 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 184 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 189 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 190 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 191 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 192 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 193 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 194 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 195 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 196 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 197 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 198 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 203 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 204 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 205 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 206 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 207 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 212 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 213 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 214 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 215 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 216 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 221 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 222 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 227 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 228 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 229 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 230 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 231 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 232 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 233 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 234 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 235 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 236 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 237 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 238 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 239 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 240 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 245 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 246 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 247 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 256 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 257 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 258 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 259 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 260 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 269 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 270 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 271 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 272 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 273 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 274 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 275 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 276 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 277 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 282 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 283 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 288 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 293 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 294 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 295 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 296 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 297 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 306 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 307 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 308 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 309 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 310 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 311 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 312 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 317 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 318 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 319 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 320 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 321 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 326 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 327 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 328 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 329 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 334 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 335 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 336 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 337 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 338 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 343 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 344 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 345 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 350 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 351 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 352 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 353 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 354 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 359 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 360 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 361 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 366 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 367 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 368 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 373 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 374 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 375 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 380 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 381 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 382 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 383 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 388 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 389 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 390 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 391 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 392 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 393 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 394 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 395 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 396 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 401 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 402 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 403 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 408 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 409 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 410 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 411 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 416 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 417 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 418 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 423 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 424 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 425 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 426 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 427 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 432 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 433 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 434 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 435 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 440 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 441 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 442 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 443 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 444 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 445 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 446 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 447 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 448 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 449 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 450 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 455 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 456 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 461 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 462 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 471 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 472 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 473 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 474 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 475 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 480 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 481 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 482 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 483 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 484 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 485 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 486 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 487 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 492 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 493 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 494 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 495 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 496 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 501 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 502 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 507 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 508 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 509 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 514 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 515 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 516 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 517 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 518 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 519 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 520 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 521 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 522 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 523 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 524 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 525 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 526 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 527 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 528 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 529 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 530 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 531 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 532 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 533 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 534 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 535 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 536 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 537 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 538 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 539 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 540 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 541 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 542 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 543 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 544 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 545 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 546 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 547 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 548 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 549 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 550 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 551 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 552 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 553 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 554 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 555 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 556 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 557 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 558 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 559 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 560 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 561 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 562 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 563 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 564 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 565 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 566 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 567 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 568 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 569 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 570 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 571 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 572 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 573 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 574 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 579 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 580 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 581 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 582 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo157_s20.cif b/soup/screen/mmifs/denovo157_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..720a1f44bb804f876b4e01cc4b816202b6ca53fb --- /dev/null +++ b/soup/screen/mmifs/denovo157_s20.cif @@ -0,0 +1,566 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 25 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 26 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 27 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 36 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 41 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 42 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 47 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 48 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 49 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 50 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 51 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 56 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 57 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 58 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 59 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 60 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 61 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 62 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 63 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 64 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 65 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 66 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 67 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 68 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 69 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 70 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 71 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 72 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 73 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 74 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 75 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 76 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 77 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 78 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 79 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 80 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 81 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 82 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 83 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 84 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 85 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 86 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 87 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 88 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 89 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 90 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 91 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 92 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 93 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 94 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 95 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 96 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 97 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 98 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 99 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 100 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 101 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 102 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 103 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 104 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 105 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 106 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 107 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 108 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 109 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 110 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 111 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 112 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 113 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 114 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 115 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 116 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 117 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 118 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 119 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 120 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 121 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 122 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 123 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 124 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 125 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 126 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 127 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 128 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 129 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 130 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 131 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 132 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 133 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 134 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 135 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 136 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 137 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 138 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 139 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 140 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 141 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 142 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 143 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 144 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 145 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 146 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 147 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 148 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 149 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 150 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 151 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 152 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 153 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 154 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 155 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 156 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 157 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 158 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 159 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 160 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 161 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 162 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 163 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 164 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 165 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 166 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 167 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 168 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 169 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 170 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 171 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 172 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 173 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 174 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 175 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 176 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 177 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 178 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 179 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 180 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 181 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 182 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 183 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 184 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 185 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 186 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 187 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 188 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 189 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 190 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 191 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 192 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 193 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 194 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 195 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 196 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 197 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 198 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 199 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 200 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 201 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 202 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 203 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 204 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 205 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 206 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 207 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 208 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 209 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 210 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 211 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 212 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 213 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 214 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 215 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 216 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 217 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 218 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 219 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 220 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 221 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 222 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 227 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 228 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 229 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 230 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 231 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 232 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 233 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 234 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 235 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 236 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 237 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 238 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 239 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 240 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 241 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 242 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 243 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 244 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 245 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 246 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 247 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 248 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 249 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 250 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 251 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 252 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 253 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 254 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 255 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 256 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 257 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 258 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 259 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 260 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 261 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 262 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 263 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 264 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 265 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 266 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 267 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 268 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 269 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 270 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 271 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 272 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 273 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 274 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 275 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 276 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 277 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 278 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 279 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 280 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 281 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 282 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 283 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 284 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 285 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 286 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 287 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 288 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 289 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 290 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 291 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 292 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 293 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 294 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 295 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 296 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 297 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 298 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 299 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 300 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 301 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 302 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 303 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 304 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 305 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 306 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 307 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 308 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 309 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 310 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 311 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 312 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 313 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 314 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 315 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 316 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 317 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 318 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 319 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 320 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 321 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 322 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 323 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 324 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 325 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 326 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 327 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 328 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 329 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 330 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 331 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 332 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 333 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 334 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 335 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 336 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 337 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 338 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 339 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 340 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 341 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 342 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 343 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 344 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 345 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 346 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 347 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 348 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 349 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 350 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 351 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 352 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 353 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 354 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 355 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 356 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 357 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 358 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 359 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 360 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 361 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 362 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 363 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 364 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 365 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 366 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 367 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 368 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 369 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 370 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 371 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 372 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 373 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 374 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 375 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 376 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 377 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 378 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 379 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 380 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 381 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 382 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 383 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 384 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 385 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 386 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 387 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 388 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 389 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 390 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 391 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 392 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 393 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 394 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 395 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 396 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 397 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 398 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 399 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 400 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 401 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 402 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 403 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 404 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 405 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 406 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 407 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 408 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 409 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 410 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 411 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 412 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 413 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 414 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 415 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 416 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 417 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 418 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 419 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 420 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 421 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 422 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 423 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 424 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 425 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 426 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 427 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 428 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 429 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 430 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 431 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 432 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 433 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 434 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 435 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 436 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 437 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 438 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 439 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 440 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 441 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 442 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 443 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 444 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 445 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 446 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 447 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 448 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 449 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 450 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 451 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 452 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 453 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 454 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 455 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 456 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 457 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 458 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 459 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 460 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 461 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 462 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 463 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 464 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 465 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 466 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 467 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 468 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 469 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 470 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 471 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 472 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 473 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 474 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 475 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 476 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 477 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 478 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 479 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 480 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 481 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 482 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 483 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 484 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 485 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 486 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 487 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 488 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 489 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 490 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 491 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 492 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 493 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 494 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 495 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 496 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 497 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 498 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 499 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 500 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 501 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 502 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 503 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 504 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 505 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 506 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 507 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 508 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 509 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 510 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 511 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 512 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 513 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 514 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 515 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 516 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 517 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 518 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 519 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 520 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 521 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 522 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 523 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 524 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 525 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 526 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 527 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 528 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 529 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 530 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 531 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 532 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 533 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 534 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 535 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 536 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 537 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 538 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 539 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 540 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 541 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 542 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 543 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 544 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 545 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 546 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 547 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 548 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 549 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 550 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo158_s20.cif b/soup/screen/mmifs/denovo158_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e93d0b27bcb1037d1c1c28a70d8b1633df914f00 --- /dev/null +++ b/soup/screen/mmifs/denovo158_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 17 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 18 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 19 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 20 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 25 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 26 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 27 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 36 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 37 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 38 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 43 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 44 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 45 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 46 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 47 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 52 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 53 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 54 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 59 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 60 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 61 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 62 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 63 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 64 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 65 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 74 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 75 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 80 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 81 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 82 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 83 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 84 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 89 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 90 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 91 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 96 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 97 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 98 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 103 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 104 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 105 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 110 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 111 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 112 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 113 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 114 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 115 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 116 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 121 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 122 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 127 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 128 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 129 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 130 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 131 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 132 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 133 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 134 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 135 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 136 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 141 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 142 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 143 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 148 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 149 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 154 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 155 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 156 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 161 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 162 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 163 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 164 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 165 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 166 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 167 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 168 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 169 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 174 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 175 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 176 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 177 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 178 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 179 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 180 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 181 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 182 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 183 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 184 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 185 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 186 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 187 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 188 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 193 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 194 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 195 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 196 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 197 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 198 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 199 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 200 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 201 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 202 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 207 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 208 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 209 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 210 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 215 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 216 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 217 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 222 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 223 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 224 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 225 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 226 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 231 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 232 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 233 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 234 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 235 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 236 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 237 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 238 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 239 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 240 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 241 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 242 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 243 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 244 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 245 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 246 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 247 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 248 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 249 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 250 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 251 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 252 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 253 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 254 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 255 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 256 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 257 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 258 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 259 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 260 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 261 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 262 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 263 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 264 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 265 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 266 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 267 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 268 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 269 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 270 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 271 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 272 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 273 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 274 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 275 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 276 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 277 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 278 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 279 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 284 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 285 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 286 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 287 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 288 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 289 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 290 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 291 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 292 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 293 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 294 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 295 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 296 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 297 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 298 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 299 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 304 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 305 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 306 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 307 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 308 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 309 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 310 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 311 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 312 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 313 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 314 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 315 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 316 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 317 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 318 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 319 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 324 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 325 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 326 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 327 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 328 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 329 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 330 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 331 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 332 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 333 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 338 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 339 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 340 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 341 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 342 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 343 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 344 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 345 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 346 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 347 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 348 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 349 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 350 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 351 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 352 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 353 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 354 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 355 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 356 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 357 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 358 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 359 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 360 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 361 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 362 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 363 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 364 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 365 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 366 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 367 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 368 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 373 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 374 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 375 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 376 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 377 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 378 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 379 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 380 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 381 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 382 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 383 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 384 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 385 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 386 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 387 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 388 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 389 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 390 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 391 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 392 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 393 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 394 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 395 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 396 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 397 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 398 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 399 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 400 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 401 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 402 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 403 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 404 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 409 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 410 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 411 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 412 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 413 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 418 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 419 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 420 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 421 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 422 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 423 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 424 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 425 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 426 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 427 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 428 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 429 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 434 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 435 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 436 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 437 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 438 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 439 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 440 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 441 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 442 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 443 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 444 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 445 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 446 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 451 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 452 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 453 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 454 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 455 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 456 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 457 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 458 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 459 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 460 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 461 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 462 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 463 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 464 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 465 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 466 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 467 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 468 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 469 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 470 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 471 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 472 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 473 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 474 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 475 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 476 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 481 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 482 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 483 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 488 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 489 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 490 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 491 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 492 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 493 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 494 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 495 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 496 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 497 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 498 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 499 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 500 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 501 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 502 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 503 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 504 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 505 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 506 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 507 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 508 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 509 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 510 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 515 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 516 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 517 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 518 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 519 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 520 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 521 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 522 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 523 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 524 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 525 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 526 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 527 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 528 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 529 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 530 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 531 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 532 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 533 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 534 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 535 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 536 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 537 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 538 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 539 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 540 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 541 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 542 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 543 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 548 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 549 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 550 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 551 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 552 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 553 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 554 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 559 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 560 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 561 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 562 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 563 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 564 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 565 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 566 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 567 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 568 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 569 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 570 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 571 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 572 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 573 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo159_s20.cif b/soup/screen/mmifs/denovo159_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..103fbcf313c756cc70db90fc520bd822da659c61 --- /dev/null +++ b/soup/screen/mmifs/denovo159_s20.cif @@ -0,0 +1,572 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 11 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 12 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 13 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 18 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 19 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 20 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 21 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 22 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 27 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 28 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 47 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 48 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 49 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 50 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 51 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 56 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 57 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 58 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 67 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 68 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 69 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 70 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 71 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 72 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 73 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 78 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 79 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 84 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 89 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 90 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 91 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 96 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 97 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 98 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 99 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 100 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 105 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 106 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 107 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 108 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 113 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 118 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 119 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 120 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 125 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 126 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 127 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 132 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 133 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 134 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 139 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 140 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 141 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 142 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 143 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 148 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 149 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 150 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 151 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 152 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 157 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 158 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 159 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 160 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 161 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 162 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 163 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 164 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 165 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 166 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 167 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 172 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 173 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 174 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 175 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 176 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 181 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 182 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 183 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 184 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 185 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 186 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 191 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 192 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 193 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 198 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 199 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 200 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 205 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 206 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 207 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 212 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 213 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 218 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 219 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 224 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 225 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 226 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 227 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 228 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 229 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 230 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 231 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 232 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 233 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 234 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 235 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 236 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 237 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 238 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 239 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 240 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 241 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 242 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 243 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 244 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 245 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 246 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 247 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 248 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 249 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 250 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 251 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 252 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 253 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 254 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 255 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 256 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 257 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 258 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 259 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 264 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 265 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 266 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 267 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 268 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 269 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 270 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 271 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 272 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 273 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 274 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 275 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 276 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 281 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 282 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 283 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 284 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 289 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 290 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 295 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 296 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 297 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 298 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 299 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 300 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 301 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 306 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 307 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 308 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 309 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 314 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 315 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 316 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 317 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 318 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 319 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 320 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 321 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 322 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 323 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 324 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 325 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 326 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 327 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 328 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 329 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 330 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 331 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 332 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 333 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 334 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 335 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 336 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 337 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 338 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 339 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 344 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 345 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 346 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 347 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 348 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 349 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 350 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 351 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 352 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 353 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 354 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 359 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 360 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 361 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 366 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 367 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 368 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 373 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 374 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 379 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 380 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 381 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 382 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 383 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 388 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 389 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 390 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 391 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 392 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 401 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 402 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 403 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 408 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 409 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 410 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 411 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 412 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 413 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 418 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 419 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 420 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 421 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 422 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 423 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 424 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 425 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 426 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 427 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 428 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 429 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 434 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 435 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 436 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 437 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 438 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 439 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 440 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 441 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 442 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 443 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 444 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 445 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 446 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 451 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 452 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 453 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 454 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 455 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 456 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 457 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 458 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 459 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 460 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 461 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 462 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 463 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 464 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 465 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 466 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 467 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 468 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 469 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 470 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 471 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 472 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 473 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 474 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 475 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 476 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 477 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 478 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 479 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 480 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 481 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 482 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 483 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 484 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 485 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 486 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 487 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 488 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 489 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 490 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 491 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 492 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 493 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 494 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 495 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 496 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 497 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 498 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 503 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 504 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 505 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 506 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 507 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 516 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 517 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 518 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 519 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 520 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 521 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 522 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 523 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 524 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 525 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 526 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 527 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 528 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 529 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 530 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 531 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 532 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 533 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 534 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 535 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 536 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 537 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 538 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 539 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 540 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 541 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 542 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 543 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 544 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 545 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 546 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 547 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 548 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 549 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 550 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 551 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 552 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 553 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 554 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 555 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 556 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo15_s20.cif b/soup/screen/mmifs/denovo15_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e7b861f03e68bcd781766ad8ada62f3fed81bc37 --- /dev/null +++ b/soup/screen/mmifs/denovo15_s20.cif @@ -0,0 +1,584 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 15 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 16 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 27 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 28 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 29 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 30 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 31 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 32 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 33 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 38 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 39 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 40 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 41 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 42 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 47 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 48 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 49 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 50 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 55 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 56 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 57 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 58 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 59 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 60 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 61 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 62 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 63 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 64 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 65 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 66 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 71 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 76 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 77 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 78 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 79 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 80 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 85 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 86 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 91 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 92 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 93 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 94 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 95 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 100 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 101 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 102 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 103 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 104 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 105 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 106 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 107 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 108 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 109 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 110 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 111 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 116 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 117 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 118 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 123 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 124 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 125 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 126 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 127 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 128 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 129 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 142 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 143 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 144 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 149 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 150 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 151 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 152 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 153 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 158 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 159 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 160 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 161 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 162 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 163 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 164 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 165 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 166 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 167 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 172 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 173 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 174 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 179 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 184 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 185 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 186 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 191 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 192 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 193 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 198 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 199 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 204 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 205 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 210 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 211 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 212 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 213 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 214 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 215 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 216 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 217 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 218 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 223 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 224 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 225 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 230 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 231 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 232 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 237 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 242 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 243 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 248 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 253 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 254 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 255 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 256 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 257 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 258 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 259 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 260 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 261 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 262 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 263 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 264 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 265 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 266 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 267 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 268 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 269 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 270 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 271 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 272 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 273 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 274 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 275 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 276 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 277 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 278 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 279 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 280 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 281 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 282 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 283 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 284 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 285 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 286 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 287 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 288 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 289 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 290 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 291 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 292 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 293 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 294 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 295 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 296 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 297 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 298 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 299 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 300 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 301 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 302 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 303 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 304 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 305 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 306 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 307 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 308 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 309 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 310 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 311 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 312 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 313 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 314 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 315 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 316 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 317 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 318 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 319 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 320 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 321 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 322 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 323 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 324 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 329 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 330 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 331 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 336 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 337 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 338 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 339 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 340 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 341 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 342 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 343 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 344 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 345 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 346 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 347 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 348 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 349 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 350 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 351 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 352 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 353 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 354 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 355 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 356 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 357 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 358 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 359 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 360 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 361 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 362 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 363 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 364 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 365 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 366 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 367 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 368 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 369 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 370 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 371 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 372 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 373 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 374 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 375 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 376 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 377 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 378 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 379 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 380 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 381 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 382 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 383 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 384 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 385 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 386 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 387 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 388 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 389 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 390 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 391 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 392 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 393 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 394 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 395 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 396 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 397 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 398 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 399 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 400 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 401 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 402 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 407 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 408 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 409 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 410 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 411 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 412 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 413 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 414 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 415 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 416 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 417 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 418 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 419 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 420 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 421 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 422 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 423 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 424 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 425 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 426 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 427 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 428 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 429 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 430 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 431 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 436 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 437 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 438 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 443 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 444 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 445 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 446 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 447 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 452 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 453 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 454 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 455 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 456 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 457 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 458 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 459 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 460 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 461 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 462 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 463 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 464 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 465 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 466 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 467 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 468 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 469 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 470 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 471 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 472 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 473 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 474 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 475 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 476 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 477 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 478 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 479 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 480 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 481 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 482 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 483 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 484 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 485 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 486 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 487 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 488 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 489 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 490 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 491 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 492 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 493 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 494 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 495 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 500 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 501 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 502 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 503 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 504 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 505 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 506 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 507 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 508 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 509 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 510 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 511 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 512 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 513 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 514 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 515 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 516 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 517 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 518 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 519 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 520 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 521 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 522 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 523 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 524 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 525 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 526 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 527 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 528 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 529 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 530 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 531 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 532 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 533 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 534 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 535 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 536 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 537 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 538 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 539 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 540 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 541 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 542 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 543 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 544 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 545 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 546 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 547 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 548 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 549 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 550 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 551 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 552 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 553 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 554 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 555 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 556 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 557 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 558 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 559 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 560 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 561 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 562 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 563 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 564 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 565 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 566 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 567 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 568 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo160_s20.cif b/soup/screen/mmifs/denovo160_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6e1eff16448febbdc25054f77801f5eebdbbbd56 --- /dev/null +++ b/soup/screen/mmifs/denovo160_s20.cif @@ -0,0 +1,624 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 11 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 12 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 17 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 18 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 19 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 24 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 25 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 26 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 31 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 32 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 33 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 34 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 35 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 40 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 41 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 42 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 43 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 44 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 45 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 46 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 51 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 52 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 53 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 54 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 55 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 56 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 57 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 62 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 63 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 64 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 65 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 66 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 67 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 68 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 69 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 70 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 71 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 72 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 73 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 74 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 75 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 76 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 77 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 78 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 79 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 80 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 81 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 82 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 83 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 84 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 85 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 86 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 87 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 88 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 89 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 90 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 95 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 100 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 101 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 102 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 107 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 108 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 109 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 110 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 111 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 116 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 117 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 118 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 119 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 120 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 125 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 126 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 127 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 132 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 133 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 134 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 135 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 136 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 137 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 138 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 139 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 140 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 141 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 142 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 147 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 148 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 149 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 150 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 151 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 152 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 153 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 154 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 155 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 156 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 157 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 158 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 163 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 164 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 165 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 166 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 167 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 168 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 169 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 174 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 175 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 176 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 181 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 186 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 187 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 192 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 193 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 194 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 195 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 200 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 201 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 202 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 207 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 208 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 209 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 210 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 211 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 212 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 213 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 218 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 219 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 220 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 221 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 226 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 227 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 228 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 229 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 230 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 231 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 232 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 233 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 234 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 235 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 236 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 237 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 238 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 239 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 240 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 241 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 242 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 243 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 244 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 245 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 246 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 247 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 248 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 249 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 250 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 251 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 252 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 253 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 254 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 255 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 256 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 257 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 258 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 259 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 260 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 261 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 262 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 263 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 264 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 265 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 266 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 267 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 268 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 269 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 270 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 271 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 272 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 273 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 274 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 275 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 276 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 277 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 278 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 279 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 284 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 285 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 286 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 287 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 288 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 289 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 294 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 295 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 296 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 297 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 298 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 299 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 300 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 301 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 302 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 303 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 304 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 305 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 306 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 307 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 312 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 313 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 314 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 315 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 316 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 317 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 318 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 319 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 320 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 325 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 326 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 327 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 328 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 329 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 330 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 331 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 332 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 333 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 334 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 335 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 336 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 337 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 342 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 343 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 344 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 345 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 346 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 347 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 348 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 349 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 350 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 351 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 352 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 353 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 358 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 359 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 360 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 361 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 362 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 367 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 368 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 369 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 370 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 371 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 372 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 373 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 374 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 375 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 376 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 377 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 378 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 379 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 380 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 381 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 382 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 383 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 384 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 385 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 386 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 387 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 388 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 389 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 390 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 391 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 392 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 393 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 394 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 395 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 396 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 397 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 398 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 399 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 400 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 401 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 402 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 403 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 404 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 405 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 406 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 407 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 408 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 409 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 410 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 411 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 412 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 413 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 414 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 415 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 416 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 417 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 418 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 419 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 420 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 425 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 426 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 427 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 428 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 429 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 430 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 431 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 432 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 433 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 434 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 435 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 436 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 437 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 438 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 443 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 444 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 445 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 450 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 451 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 452 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 453 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 454 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 455 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 456 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 457 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 458 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 459 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 460 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 461 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 462 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 463 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 464 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 465 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 466 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 467 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 468 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 469 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 470 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 471 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 472 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 473 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 474 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 475 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 476 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 481 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 482 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 483 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 488 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 489 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 490 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 491 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 492 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 493 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 494 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 495 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 496 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 497 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 498 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 499 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 500 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 501 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 502 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 503 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 504 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 505 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 506 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 507 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 508 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 509 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 510 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 511 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 512 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 513 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 514 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 515 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 516 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 517 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 518 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 519 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 520 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 521 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 522 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 523 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 524 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 525 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 526 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 527 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 528 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 529 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 530 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 531 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 532 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 533 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 534 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 535 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 536 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 537 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 538 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 539 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 540 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 541 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 542 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 543 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 544 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 545 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 546 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 547 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 548 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 549 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 550 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 551 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 552 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 553 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 554 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 555 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 556 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 557 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 558 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 559 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 560 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 561 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 562 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 563 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 564 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 565 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 566 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 567 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 572 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 573 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 574 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 579 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 580 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 581 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 582 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 583 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 584 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 585 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 586 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 587 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 588 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 589 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 594 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 595 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 596 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 597 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 598 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 599 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 600 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 601 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 602 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 603 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 604 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 605 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 606 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 607 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 608 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo161_s20.cif b/soup/screen/mmifs/denovo161_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c8cf0d3be04a4fa206f49582fac86ab6425e602d --- /dev/null +++ b/soup/screen/mmifs/denovo161_s20.cif @@ -0,0 +1,602 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 10 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 11 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 12 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 13 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 14 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 19 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 24 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 25 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 26 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 27 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 40 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 41 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 42 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 43 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 44 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 45 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 46 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 51 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 52 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 53 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 69 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 70 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 71 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 76 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 77 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 78 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 83 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 84 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 85 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 86 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 87 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 92 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 93 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 94 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 95 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 96 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 101 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 102 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 107 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 108 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 109 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 110 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 111 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 116 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 117 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 118 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 119 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 120 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 121 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 122 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 127 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 128 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 133 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 134 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 135 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 140 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 141 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 142 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 143 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 152 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 153 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 154 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 155 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 160 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 161 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 162 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 163 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 168 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 169 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 170 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 171 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 172 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 173 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 174 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 175 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 176 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 177 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 178 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 179 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 184 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 185 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 186 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 187 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 188 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 189 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 190 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 191 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 192 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 193 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 194 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 195 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 196 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 197 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 198 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 199 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 200 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 201 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 202 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 203 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 204 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 205 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 206 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 207 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 208 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 209 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 210 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 211 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 212 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 213 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 214 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 215 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 216 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 217 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 218 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 219 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 220 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 221 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 222 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 227 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 232 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 233 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 234 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 243 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 244 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 245 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 246 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 247 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 252 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 253 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 254 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 255 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 256 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 257 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 258 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 259 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 260 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 261 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 262 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 263 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 264 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 269 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 270 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 271 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 272 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 273 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 274 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 275 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 276 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 277 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 278 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 279 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 280 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 285 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 286 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 287 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 292 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 293 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 294 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 299 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 300 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 301 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 302 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 303 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 304 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 305 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 306 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 307 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 308 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 309 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 310 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 311 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 312 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 317 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 318 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 319 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 320 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 321 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 326 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 327 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 328 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 333 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 334 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 335 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 336 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 337 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 338 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 339 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 340 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 341 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 342 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 343 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 344 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 345 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 346 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 347 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 348 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 349 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 350 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 355 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 356 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 357 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 362 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 363 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 364 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 369 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 374 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 375 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 376 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 377 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 378 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 379 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 380 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 381 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 382 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 383 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 384 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 389 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 390 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 391 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 392 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 393 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 398 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 399 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 400 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 401 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 402 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 403 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 404 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 405 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 406 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 407 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 408 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 409 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 410 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 411 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 412 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 413 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 414 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 415 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 416 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 417 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 418 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 419 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 420 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 421 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 422 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 423 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 424 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 425 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 426 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 427 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 428 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 429 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 430 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 431 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 432 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 433 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 434 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 435 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 440 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 441 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 442 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 443 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 444 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 445 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 446 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 447 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 448 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 449 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 450 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 451 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 452 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 453 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 454 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 455 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 456 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 457 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 458 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 459 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 460 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 461 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 462 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 463 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 464 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 465 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 466 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 471 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 472 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 473 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 478 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 479 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 480 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 481 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 482 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 483 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 484 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 485 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 486 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 487 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 488 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 489 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 490 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 491 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 492 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 493 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 494 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 495 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 496 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 497 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 498 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 499 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 500 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 501 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 502 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 503 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 504 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 505 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 506 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 507 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 508 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 509 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 510 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 511 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 512 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 513 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 514 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 515 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 516 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 517 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 518 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 519 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 520 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 521 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 522 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 523 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 524 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 525 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 526 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 527 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 528 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 529 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 530 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 531 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 532 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 533 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 534 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 539 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 540 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 541 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 542 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 543 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 544 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 545 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 546 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 547 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 548 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 549 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 550 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 551 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 552 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 553 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 554 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 555 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 556 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 557 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 558 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 559 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 560 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 561 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 562 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 563 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 564 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 565 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 566 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 567 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 568 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 569 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 570 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 571 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 572 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 573 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 574 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 575 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 576 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 577 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 578 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 579 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 580 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 581 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 582 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 583 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 584 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 585 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 586 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo162_s20.cif b/soup/screen/mmifs/denovo162_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..9adecbafc19f99c375b25e055b5d5d5f64c8b73d --- /dev/null +++ b/soup/screen/mmifs/denovo162_s20.cif @@ -0,0 +1,621 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 12 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 13 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 14 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 15 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 16 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 17 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 18 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 23 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 24 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 25 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 26 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 27 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 28 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 29 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 30 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 31 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 32 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 33 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 34 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 35 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 40 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 41 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 42 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 47 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 48 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 49 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 50 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 59 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 60 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 61 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 62 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 67 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 68 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 69 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 74 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 75 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 76 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 81 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 82 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 83 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 84 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 89 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 90 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 91 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 96 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 97 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 98 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 103 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 104 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 105 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 106 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 107 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 108 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 109 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 110 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 111 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 112 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 113 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 114 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 115 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 124 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 125 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 126 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 127 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 128 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 133 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 134 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 135 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 140 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 141 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 142 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 147 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 148 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 149 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 154 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 155 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 156 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 157 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 158 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 163 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 168 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 169 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 170 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 171 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 172 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 177 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 178 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 179 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 184 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 185 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 194 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 195 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 196 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 197 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 198 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 199 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 200 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 201 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 206 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 207 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 212 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 213 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 218 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 219 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 220 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 221 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 222 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 223 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 224 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 229 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 230 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 231 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 232 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 233 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 238 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 239 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 240 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 245 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 246 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 247 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 252 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 253 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 254 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 255 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 256 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 257 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 258 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 263 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 264 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 265 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 266 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 267 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 268 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 269 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 274 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 275 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 276 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 277 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 278 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 279 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 280 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 281 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 282 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 283 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 284 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 285 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 286 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 287 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 288 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 289 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 290 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 291 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 292 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 293 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 294 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 295 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 296 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 297 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 298 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 299 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 300 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 301 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 302 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 303 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 304 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 305 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 306 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 307 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 308 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 309 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 310 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 311 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 312 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 313 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 314 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 315 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 316 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 317 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 318 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 319 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 320 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 321 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 322 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 323 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 328 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 329 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 330 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 335 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 336 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 337 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 338 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 339 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 340 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 341 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 342 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 343 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 344 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 345 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 346 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 347 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 348 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 349 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 350 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 351 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 352 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 353 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 354 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 359 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 360 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 361 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 362 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 363 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 364 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 365 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 366 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 367 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 368 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 369 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 370 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 371 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 372 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 373 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 374 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 375 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 376 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 377 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 378 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 379 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 380 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 381 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 382 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 383 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 384 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 385 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 386 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 387 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 388 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 397 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 398 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 399 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 400 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 401 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 402 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 403 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 404 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 405 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 406 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 407 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 408 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 409 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 410 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 411 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 412 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 413 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 414 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 415 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 416 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 417 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 418 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 419 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 420 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 425 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 426 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 427 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 428 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 429 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 430 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 431 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 432 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 433 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 434 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 435 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 436 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 437 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 438 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 439 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 440 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 441 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 442 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 443 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 444 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 445 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 446 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 447 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 448 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 449 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 450 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 451 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 452 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 453 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 454 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 455 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 456 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 457 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 458 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 459 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 460 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 461 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 462 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 463 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 464 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 465 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 466 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 467 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 468 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 469 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 470 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 471 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 472 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 473 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 474 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 475 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 476 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 477 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 478 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 479 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 480 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 481 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 482 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 483 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 484 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 489 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 490 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 491 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 492 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 493 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 494 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 495 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 496 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 497 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 498 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 499 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 500 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 501 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 502 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 503 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 504 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 505 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 506 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 507 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 512 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 513 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 514 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 519 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 520 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 521 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 522 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 523 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 528 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 529 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 530 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 535 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 536 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 537 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 538 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 539 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 540 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 541 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 542 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 543 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 544 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 545 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 546 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 547 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 548 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 549 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 550 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 551 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 552 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 553 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 554 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 555 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 556 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 557 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 558 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 559 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 560 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 561 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 562 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 563 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 564 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 565 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 566 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 567 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 568 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 569 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 570 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 571 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 572 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 573 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 574 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 575 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 576 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 577 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 578 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 579 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 580 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 581 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 582 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 583 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 584 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 585 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 586 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 587 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 588 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 589 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 594 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 595 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 596 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 597 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 598 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 599 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 600 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 601 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 602 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 603 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 604 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 605 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo163_s20.cif b/soup/screen/mmifs/denovo163_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d637c11eb9c8f662b4e67a0401577166dc4cc3fa --- /dev/null +++ b/soup/screen/mmifs/denovo163_s20.cif @@ -0,0 +1,604 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 10 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 11 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 12 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 17 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 18 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 19 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 24 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 25 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 26 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 27 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 40 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 41 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 46 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 47 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 48 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 49 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 50 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 55 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 56 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 57 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 58 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 63 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 64 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 69 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 78 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 79 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 80 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 81 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 82 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 83 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 84 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 85 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 86 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 87 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 88 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 89 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 90 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 91 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 96 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 97 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 98 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 99 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 100 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 105 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 106 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 111 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 116 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 117 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 118 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 119 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 120 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 121 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 122 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 123 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 124 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 125 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 126 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 135 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 136 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 137 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 138 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 139 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 140 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 141 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 146 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 147 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 148 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 149 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 150 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 151 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 152 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 153 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 154 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 155 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 156 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 157 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 166 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 167 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 168 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 169 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 170 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 171 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 172 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 173 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 174 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 175 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 176 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 177 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 186 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 187 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 188 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 189 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 190 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 195 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 196 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 197 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 198 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 199 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 200 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 201 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 202 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 203 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 204 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 205 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 206 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 207 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 208 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 209 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 214 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 215 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 216 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 221 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 222 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 223 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 228 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 229 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 230 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 235 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 236 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 237 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 242 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 243 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 244 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 245 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 246 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 247 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 248 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 249 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 254 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 255 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 256 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 261 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 262 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 263 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 264 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 265 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 266 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 267 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 268 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 269 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 270 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 271 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 272 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 273 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 274 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 279 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 280 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 281 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 282 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 283 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 288 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 289 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 290 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 291 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 292 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 297 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 298 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 303 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 304 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 305 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 310 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 311 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 312 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 313 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 314 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 319 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 320 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 321 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 326 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 327 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 328 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 329 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 330 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 335 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 336 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 337 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 338 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 343 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 344 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 345 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 346 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 347 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 348 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 349 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 350 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 351 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 352 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 353 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 354 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 355 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 356 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 357 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 358 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 359 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 360 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 361 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 362 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 363 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 364 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 369 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 370 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 371 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 372 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 373 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 378 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 379 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 380 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 381 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 382 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 383 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 384 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 385 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 386 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 387 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 388 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 389 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 390 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 391 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 392 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 393 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 394 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 395 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 396 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 397 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 398 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 399 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 404 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 405 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 406 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 407 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 408 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 409 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 410 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 411 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 412 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 413 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 414 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 415 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 416 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 417 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 418 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 419 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 420 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 421 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 422 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 423 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 424 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 425 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 426 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 427 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 432 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 433 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 434 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 435 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 436 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 437 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 438 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 439 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 440 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 441 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 442 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 443 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 444 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 445 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 446 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 447 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 448 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 449 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 450 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 451 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 452 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 453 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 454 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 455 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 456 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 457 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 458 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 459 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 460 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 461 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 462 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 463 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 464 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 465 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 466 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 471 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 472 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 473 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 474 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 475 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 476 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 477 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 482 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 483 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 484 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 485 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 486 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 487 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 488 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 489 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 490 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 491 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 492 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 493 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 494 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 495 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 496 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 497 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 498 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 499 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 500 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 501 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 502 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 503 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 504 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 505 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 506 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 507 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 508 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 509 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 510 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 511 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 516 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 517 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 518 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 519 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 520 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 521 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 522 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 523 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 524 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 525 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 526 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 527 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 528 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 529 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 530 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 531 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 532 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 533 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 534 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 535 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 536 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 537 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 538 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 539 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 540 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 541 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 542 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 543 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 544 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 545 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 546 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 547 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 548 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 549 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 550 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 551 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 552 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 553 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 554 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 555 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 556 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 557 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 558 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 559 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 564 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 565 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 566 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 567 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 568 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 569 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 570 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 571 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 572 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 573 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 574 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 575 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 576 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 577 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 578 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 579 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 580 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 581 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 582 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 583 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 584 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 585 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 586 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 587 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 588 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo164_s20.cif b/soup/screen/mmifs/denovo164_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a25ef6d422a2b2d3594651ae188a706b7a28cad8 --- /dev/null +++ b/soup/screen/mmifs/denovo164_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 20 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 25 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 26 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 27 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 28 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 29 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 30 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 31 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 32 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 33 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 42 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 43 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 44 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 45 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 46 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 51 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 56 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 57 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 58 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 59 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 60 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 61 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 62 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 67 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 68 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 69 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 70 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 71 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 72 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 73 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 78 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 79 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 80 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 81 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 82 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 83 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 84 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 85 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 86 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 87 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 88 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 89 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 90 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 95 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 96 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 97 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 102 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 103 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 104 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 109 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 110 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 111 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 116 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 117 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 118 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 119 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 120 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 125 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 126 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 127 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 128 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 129 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 130 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 131 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 136 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 137 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 142 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 147 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 148 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 149 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 150 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 151 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 152 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 153 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 158 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 159 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 160 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 161 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 162 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 167 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 172 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 173 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 174 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 175 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 176 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 181 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 182 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 183 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 184 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 185 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 190 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 191 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 192 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 197 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 198 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 199 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 200 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 201 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 202 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 207 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 208 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 209 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 210 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 211 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 212 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 213 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 214 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 215 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 216 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 217 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 218 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 219 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 220 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 221 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 222 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 223 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 224 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 225 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 226 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 231 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 232 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 233 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 234 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 235 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 236 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 237 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 238 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 239 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 240 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 241 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 242 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 243 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 244 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 245 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 246 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 247 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 248 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 249 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 250 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 251 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 252 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 253 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 254 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 255 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 256 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 257 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 258 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 259 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 260 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 265 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 266 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 267 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 268 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 273 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 274 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 275 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 276 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 277 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 278 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 279 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 280 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 281 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 282 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 283 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 284 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 285 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 286 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 287 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 288 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 289 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 290 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 291 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 292 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 293 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 294 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 295 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 296 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 297 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 302 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 303 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 304 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 305 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 310 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 311 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 312 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 313 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 314 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 315 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 316 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 317 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 318 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 319 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 320 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 321 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 322 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 323 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 324 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 325 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 326 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 327 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 328 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 329 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 330 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 331 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 332 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 333 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 334 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 335 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 336 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 337 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 338 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 339 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 340 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 341 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 342 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 343 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 344 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 345 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 346 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 347 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 348 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 349 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 350 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 351 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 352 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 353 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 354 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 355 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 356 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 357 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 358 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 359 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 360 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 361 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 362 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 363 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 364 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 365 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 366 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 371 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 372 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 373 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 378 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 379 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 380 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 381 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 382 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 383 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 384 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 385 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 386 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 387 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 392 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 393 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 394 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 399 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 400 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 401 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 402 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 403 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 404 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 405 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 406 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 407 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 408 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 409 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 410 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 411 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 412 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 417 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 418 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 419 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 420 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 421 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 422 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 423 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 424 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 425 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 426 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 427 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 428 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 429 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 430 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 431 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 432 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 433 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 434 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 435 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 436 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 437 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 438 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 439 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 440 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 441 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 442 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 443 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 444 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 445 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 446 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 447 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 448 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 449 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 450 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 451 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 452 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 453 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 454 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 455 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 456 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 457 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 458 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 459 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 460 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 461 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 462 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 463 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 464 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 465 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 466 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 467 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 468 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 469 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 470 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 471 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 472 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 473 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 474 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 475 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 476 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 477 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 478 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 479 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 480 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 481 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 482 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 483 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 484 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 485 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 486 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 487 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 492 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 493 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 494 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 495 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 496 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 497 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 498 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 499 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 500 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 501 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 502 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 503 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 512 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 513 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 514 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 515 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 516 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 517 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 518 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 519 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 520 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 521 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 522 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 523 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 524 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 525 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 526 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 527 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 528 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 529 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 530 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 531 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 532 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 533 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 534 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 535 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 536 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 537 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 538 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 539 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 540 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 545 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 546 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 547 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 548 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 549 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 554 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 555 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 556 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 557 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 558 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 559 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 560 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 561 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 562 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 563 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 564 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 565 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 566 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 567 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 568 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 569 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 570 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 571 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 572 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 573 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 574 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo165_s20.cif b/soup/screen/mmifs/denovo165_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..720dd86a87b83c78ce257777b9a0ef1d58995d72 --- /dev/null +++ b/soup/screen/mmifs/denovo165_s20.cif @@ -0,0 +1,579 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 10 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 11 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 12 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 17 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 18 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 23 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 24 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 25 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 26 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 27 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 32 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 33 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 34 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 35 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 40 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 41 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 42 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 47 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 52 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 53 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 54 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 55 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 56 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 61 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 62 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 63 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 64 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 65 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 66 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 67 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 72 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 73 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 78 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 79 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 84 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 85 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 86 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 91 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 92 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 93 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 98 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 99 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 100 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 101 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 110 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 111 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 112 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 117 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 118 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 119 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 120 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 121 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 122 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 123 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 124 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 125 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 126 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 127 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 128 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 129 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 130 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 131 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 132 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 133 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 134 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 135 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 136 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 137 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 138 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 139 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 140 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 141 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 142 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 143 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 144 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 145 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 146 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 147 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 148 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 149 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 150 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 151 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 152 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 153 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 154 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 155 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 156 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 157 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 158 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 159 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 160 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 161 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 162 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 163 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 164 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 165 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 166 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 167 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 168 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 169 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 170 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 171 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 172 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 173 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 174 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 179 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 180 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 181 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 182 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 183 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 184 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 185 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 186 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 187 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 188 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 189 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 190 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 191 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 192 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 193 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 194 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 195 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 196 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 197 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 198 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 199 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 200 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 201 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 202 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 203 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 204 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 205 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 206 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 207 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 208 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 209 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 210 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 211 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 212 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 213 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 214 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 215 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 216 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 217 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 222 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 223 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 224 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 225 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 226 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 227 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 228 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 229 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 230 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 231 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 232 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 233 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 234 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 235 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 236 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 237 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 242 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 243 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 248 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 253 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 254 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 255 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 256 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 265 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 266 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 267 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 268 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 269 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 270 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 271 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 272 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 273 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 274 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 275 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 276 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 277 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 278 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 279 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 280 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 281 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 282 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 283 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 284 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 285 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 286 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 287 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 288 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 289 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 290 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 291 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 292 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 293 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 294 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 295 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 296 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 297 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 298 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 299 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 300 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 301 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 302 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 303 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 304 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 305 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 306 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 307 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 308 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 309 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 310 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 311 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 312 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 313 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 314 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 315 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 316 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 317 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 318 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 319 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 320 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 321 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 322 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 323 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 324 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 325 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 326 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 327 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 328 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 329 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 330 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 331 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 332 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 333 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 334 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 335 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 336 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 337 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 338 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 339 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 340 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 341 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 342 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 343 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 344 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 345 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 346 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 347 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 348 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 349 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 350 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 351 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 352 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 353 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 354 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 355 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 356 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 357 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 358 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 359 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 360 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 361 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 362 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 363 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 364 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 365 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 366 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 367 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 368 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 369 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 370 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 371 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 372 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 373 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 374 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 375 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 376 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 377 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 378 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 379 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 380 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 381 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 382 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 383 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 384 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 385 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 386 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 387 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 388 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 389 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 390 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 391 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 392 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 393 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 394 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 395 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 400 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 401 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 402 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 403 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 404 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 405 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 406 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 407 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 408 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 409 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 410 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 411 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 412 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 413 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 414 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 415 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 416 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 417 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 418 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 419 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 420 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 421 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 422 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 423 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 424 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 425 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 426 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 427 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 428 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 429 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 430 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 431 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 432 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 433 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 434 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 435 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 436 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 437 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 438 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 439 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 444 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 445 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 446 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 447 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 448 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 449 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 450 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 451 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 452 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 457 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 458 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 459 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 460 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 461 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 462 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 463 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 464 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 465 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 466 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 467 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 468 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 469 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 470 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 471 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 472 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 473 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 474 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 475 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 476 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 477 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 478 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 479 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 480 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 481 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 482 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 483 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 484 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 485 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 486 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 487 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 488 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 489 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 490 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 491 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 492 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 493 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 494 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 495 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 496 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 497 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 498 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 499 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 500 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 501 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 502 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 503 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 504 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 505 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 506 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 507 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 508 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 509 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 510 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 511 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 512 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 513 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 514 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 515 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 520 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 521 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 522 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 523 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 524 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 525 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 526 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 527 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 528 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 529 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 530 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 531 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 532 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 533 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 534 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 535 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 536 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 537 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 538 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 539 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 540 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 541 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 542 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 543 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 544 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 545 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 546 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 547 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 548 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 549 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 550 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 551 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 552 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 553 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 554 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 555 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 556 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 557 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 558 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 559 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 560 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 561 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 562 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 563 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo166_s20.cif b/soup/screen/mmifs/denovo166_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d29046c04ab84db602a4f1af44448028c210723e --- /dev/null +++ b/soup/screen/mmifs/denovo166_s20.cif @@ -0,0 +1,580 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 19 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 20 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 21 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 26 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 27 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 32 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 33 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 34 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 39 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 40 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 41 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 42 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 43 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 44 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 45 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 46 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 47 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 48 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 49 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 50 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 51 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 52 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 53 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 54 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 55 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 60 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 61 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 62 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 63 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 64 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 65 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 66 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 67 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 68 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 69 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 70 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 71 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 72 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 73 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 74 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 75 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 76 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 77 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 78 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 79 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 80 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 81 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 82 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 83 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 84 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 85 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 86 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 87 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 88 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 89 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 90 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 91 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 92 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 93 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 94 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 95 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 96 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 97 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 98 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 103 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 104 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 105 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 110 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 111 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 112 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 117 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 118 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 119 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 120 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 121 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 122 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 127 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 128 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 129 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 130 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 131 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 132 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 133 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 134 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 135 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 136 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 137 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 138 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 143 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 144 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 145 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 150 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 151 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 152 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 153 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 154 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 155 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 156 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 157 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 158 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 159 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 160 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 165 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 166 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 167 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 168 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 173 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 174 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 175 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 176 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 181 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 182 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 183 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 184 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 185 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 186 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 187 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 188 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 189 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 190 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 191 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 192 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 193 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 198 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 199 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 200 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 205 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 206 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 207 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 212 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 213 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 218 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 219 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 220 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 221 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 222 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 223 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 224 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 225 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 226 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 227 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 228 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 229 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 230 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 231 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 232 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 233 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 234 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 239 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 240 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 241 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 242 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 243 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 244 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 245 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 246 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 247 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 248 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 249 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 250 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 251 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 252 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 253 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 254 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 255 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 256 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 257 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 258 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 259 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 260 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 265 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 266 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 267 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 268 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 269 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 270 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 271 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 272 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 273 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 274 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 275 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 276 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 277 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 278 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 279 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 280 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 281 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 282 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 283 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 284 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 285 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 290 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 291 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 292 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 293 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 294 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 295 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 296 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 297 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 298 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 299 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 300 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 301 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 302 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 303 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 304 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 305 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 310 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 311 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 312 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 313 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 314 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 315 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 316 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 317 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 318 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 319 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 320 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 321 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 322 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 323 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 324 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 325 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 326 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 327 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 328 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 329 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 330 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 331 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 332 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 333 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 334 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 335 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 336 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 337 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 338 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 339 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 340 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 341 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 342 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 343 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 344 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 345 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 346 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 347 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 348 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 349 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 350 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 351 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 352 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 353 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 354 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 355 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 356 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 357 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 358 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 359 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 360 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 361 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 362 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 363 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 364 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 365 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 366 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 367 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 368 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 369 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 370 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 371 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 372 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 373 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 374 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 375 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 376 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 377 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 378 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 379 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 380 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 381 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 382 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 383 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 384 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 385 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 386 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 387 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 388 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 389 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 390 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 391 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 392 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 393 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 394 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 395 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 396 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 397 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 398 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 399 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 400 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 401 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 402 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 403 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 404 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 405 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 406 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 407 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 412 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 413 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 414 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 415 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 416 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 417 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 418 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 419 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 420 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 421 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 422 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 423 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 424 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 425 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 426 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 427 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 428 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 429 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 430 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 431 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 432 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 437 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 438 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 439 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 440 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 441 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 442 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 443 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 444 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 445 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 446 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 447 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 448 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 449 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 450 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 451 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 452 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 457 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 458 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 459 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 460 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 461 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 462 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 463 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 464 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 465 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 466 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 467 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 468 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 469 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 470 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 471 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 472 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 473 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 474 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 475 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 476 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 477 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 478 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 479 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 480 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 481 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 482 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 483 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 484 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 485 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 486 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 487 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 488 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 489 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 490 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 491 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 492 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 493 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 494 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 495 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 496 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 497 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 498 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 499 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 500 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 501 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 502 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 503 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 504 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 505 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 506 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 507 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 508 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 509 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 510 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 511 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 512 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 513 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 514 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 515 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 520 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 521 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 522 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 523 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 524 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 525 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 526 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 527 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 528 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 529 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 530 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 531 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 532 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 533 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 534 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 535 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 536 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 537 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 538 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 539 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 540 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 541 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 542 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 543 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 544 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 545 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 546 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 547 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 548 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 549 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 550 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 551 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 552 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 553 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 554 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 555 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 556 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 557 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 558 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 559 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 560 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 561 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 562 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 563 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 564 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo167_s20.cif b/soup/screen/mmifs/denovo167_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..88a0911e3ec9f61758f5a1191a9758722a17f976 --- /dev/null +++ b/soup/screen/mmifs/denovo167_s20.cif @@ -0,0 +1,589 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 27 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 28 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 29 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 30 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 31 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 36 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 37 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 38 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 39 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 40 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 45 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 46 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 47 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 48 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 53 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 54 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 55 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 56 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 57 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 58 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 59 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 68 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 69 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 70 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 71 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 72 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 73 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 74 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 79 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 80 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 85 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 90 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 95 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 96 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 97 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 98 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 99 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 104 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 105 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 106 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 111 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 112 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 113 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 114 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 115 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 120 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 125 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 126 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 127 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 132 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 133 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 134 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 139 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 140 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 141 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 142 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 147 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 148 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 149 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 154 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 155 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 156 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 157 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 158 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 163 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 164 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 165 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 166 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 167 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 172 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 173 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 174 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 179 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 180 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 181 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 182 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 183 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 184 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 185 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 186 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 187 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 188 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 189 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 190 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 195 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 196 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 197 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 202 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 203 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 204 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 205 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 206 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 207 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 208 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 209 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 210 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 211 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 212 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 213 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 214 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 215 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 216 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 217 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 218 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 219 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 220 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 225 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 226 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 227 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 232 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 233 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 234 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 235 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 236 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 237 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 238 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 239 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 240 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 241 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 242 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 247 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 248 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 249 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 250 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 251 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 252 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 253 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 254 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 255 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 260 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 261 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 262 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 263 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 264 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 265 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 266 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 267 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 268 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 269 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 270 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 271 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 272 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 273 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 274 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 279 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 280 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 281 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 282 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 283 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 284 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 285 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 286 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 287 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 288 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 289 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 290 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 291 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 292 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 293 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 294 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 295 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 296 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 297 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 302 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 303 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 304 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 305 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 306 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 307 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 308 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 309 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 310 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 311 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 312 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 313 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 314 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 315 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 316 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 317 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 318 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 319 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 324 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 325 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 326 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 327 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 328 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 329 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 330 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 331 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 332 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 333 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 334 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 335 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 340 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 341 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 342 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 343 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 344 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 345 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 346 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 347 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 348 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 349 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 350 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 355 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 356 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 357 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 362 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 363 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 364 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 369 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 370 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 371 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 372 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 373 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 374 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 375 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 376 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 377 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 378 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 379 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 384 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 385 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 386 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 387 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 388 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 389 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 390 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 395 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 396 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 397 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 398 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 399 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 408 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 409 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 410 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 411 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 412 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 413 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 414 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 415 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 416 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 417 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 418 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 419 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 420 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 421 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 422 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 427 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 428 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 429 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 430 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 431 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 432 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 433 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 434 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 439 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 440 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 441 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 442 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 443 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 444 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 445 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 446 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 447 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 448 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 449 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 450 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 451 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 452 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 453 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 454 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 455 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 456 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 457 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 458 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 459 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 460 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 461 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 462 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 463 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 464 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 465 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 466 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 467 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 468 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 469 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 470 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 471 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 472 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 473 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 474 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 475 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 476 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 477 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 478 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 479 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 480 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 481 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 482 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 483 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 484 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 485 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 486 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 487 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 488 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 489 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 490 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 491 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 492 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 493 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 494 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 495 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 496 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 497 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 498 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 499 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 500 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 501 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 502 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 503 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 504 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 505 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 506 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 507 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 508 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 509 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 510 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 511 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 512 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 513 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 514 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 519 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 520 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 521 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 522 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 523 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 524 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 525 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 526 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 527 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 528 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 533 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 534 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 535 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 536 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 537 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 538 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 539 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 540 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 541 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 542 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 543 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 544 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 545 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 550 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 551 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 552 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 553 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 554 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 555 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 556 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 557 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 558 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 559 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 560 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 561 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 562 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 567 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 568 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 569 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 570 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 571 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 572 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 573 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo168_s20.cif b/soup/screen/mmifs/denovo168_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4d3e147d637f77d9d09f71effe5112625bae7ef2 --- /dev/null +++ b/soup/screen/mmifs/denovo168_s20.cif @@ -0,0 +1,604 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 15 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 16 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 17 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 18 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 23 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 24 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 25 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 26 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 27 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 36 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 37 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 38 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 47 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 48 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 49 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 54 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 55 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 60 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 61 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 62 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 67 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 68 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 69 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 70 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 75 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 76 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 77 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 78 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 83 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 84 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 85 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 86 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 87 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 92 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 93 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 94 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 99 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 100 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 105 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 106 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 115 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 116 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 117 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 118 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 119 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 124 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 125 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 126 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 131 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 132 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 133 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 138 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 139 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 140 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 141 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 142 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 147 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 148 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 149 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 150 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 155 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 156 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 157 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 158 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 159 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 160 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 161 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 166 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 167 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 168 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 173 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 174 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 175 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 176 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 177 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 178 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 179 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 184 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 185 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 186 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 187 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 188 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 193 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 194 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 195 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 200 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 201 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 202 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 203 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 204 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 205 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 206 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 207 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 208 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 209 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 214 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 215 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 216 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 217 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 218 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 219 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 220 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 221 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 222 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 223 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 224 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 229 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 230 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 231 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 232 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 233 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 234 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 235 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 240 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 241 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 242 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 247 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 248 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 249 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 254 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 255 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 256 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 261 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 262 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 263 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 264 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 265 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 266 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 267 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 272 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 273 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 274 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 279 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 280 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 281 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 282 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 283 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 284 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 285 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 286 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 287 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 288 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 289 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 290 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 291 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 292 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 293 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 294 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 295 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 296 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 297 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 298 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 299 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 300 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 301 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 306 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 307 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 308 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 309 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 314 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 315 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 316 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 317 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 318 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 319 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 320 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 321 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 322 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 323 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 324 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 325 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 326 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 327 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 328 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 329 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 330 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 331 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 332 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 337 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 338 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 343 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 344 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 345 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 346 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 347 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 348 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 349 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 350 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 351 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 352 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 353 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 354 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 359 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 360 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 361 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 362 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 367 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 372 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 373 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 374 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 375 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 376 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 381 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 382 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 383 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 388 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 389 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 390 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 391 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 392 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 397 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 398 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 399 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 408 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 409 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 410 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 411 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 412 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 413 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 414 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 415 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 416 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 417 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 418 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 419 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 424 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 425 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 426 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 439 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 440 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 441 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 442 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 447 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 448 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 449 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 450 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 451 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 452 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 453 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 454 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 455 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 456 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 457 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 458 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 459 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 460 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 461 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 462 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 463 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 464 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 465 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 466 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 467 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 468 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 473 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 474 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 475 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 476 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 477 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 482 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 483 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 484 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 485 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 486 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 487 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 488 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 489 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 490 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 491 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 492 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 493 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 494 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 495 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 496 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 497 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 498 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 499 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 500 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 501 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 502 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 507 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 508 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 509 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 510 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 511 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 516 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 517 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 518 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 519 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 520 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 521 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 522 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 523 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 524 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 529 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 530 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 531 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 532 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 533 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 534 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 535 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 536 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 537 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 538 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 539 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 540 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 541 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 542 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 543 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 544 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 545 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 546 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 547 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 548 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 549 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 550 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 551 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 552 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 553 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 554 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 555 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 556 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 557 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 558 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 559 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 564 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 565 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 566 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 567 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 568 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 569 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 570 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 571 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 572 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 573 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 574 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 575 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 576 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 577 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 578 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 579 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 580 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 581 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 582 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 583 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 584 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 585 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 586 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 587 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 588 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo169_s20.cif b/soup/screen/mmifs/denovo169_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..48f9e05e61a94dc0655671b4aef614cfaf8dbbd9 --- /dev/null +++ b/soup/screen/mmifs/denovo169_s20.cif @@ -0,0 +1,604 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 13 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 27 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 28 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 29 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 30 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 35 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 36 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 37 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 50 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 51 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 52 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 53 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 54 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 59 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 64 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 65 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 66 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 67 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 68 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 69 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 70 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 75 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 80 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 81 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 82 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 83 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 88 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 89 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 94 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 95 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 96 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 101 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 102 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 103 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 104 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 105 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 106 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 107 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 108 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 109 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 110 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 111 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 116 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 117 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 118 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 123 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 124 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 125 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 126 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 127 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 132 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 133 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 134 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 135 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 136 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 137 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 138 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 143 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 144 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 149 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 150 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 151 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 152 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 153 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 158 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 159 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 160 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 161 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 170 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 171 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 172 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 173 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 174 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 183 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 184 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 185 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 186 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 191 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 192 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 193 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 194 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 195 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 196 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 197 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 202 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 203 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 204 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 205 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 206 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 207 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 208 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 209 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 210 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 211 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 212 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 213 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 214 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 215 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 216 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 217 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 218 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 219 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 220 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 221 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 222 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 223 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 224 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 229 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 230 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 231 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 232 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 233 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 234 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 235 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 236 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 237 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 238 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 239 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 240 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 241 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 242 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 243 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 244 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 245 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 246 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 247 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 248 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 249 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 250 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 251 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 252 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 253 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 254 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 255 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 260 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 261 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 262 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 263 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 264 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 265 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 266 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 267 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 268 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 269 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 270 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 271 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 272 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 273 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 274 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 275 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 276 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 277 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 278 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 279 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 280 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 281 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 282 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 283 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 284 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 285 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 286 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 287 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 288 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 289 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 290 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 291 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 292 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 293 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 294 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 299 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 300 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 301 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 302 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 303 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 304 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 305 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 306 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 307 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 308 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 309 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 310 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 311 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 312 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 313 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 314 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 315 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 316 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 317 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 318 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 323 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 324 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 329 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 330 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 331 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 332 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 333 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 334 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 335 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 336 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 337 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 338 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 339 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 340 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 341 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 342 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 343 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 344 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 345 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 346 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 347 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 348 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 349 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 350 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 351 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 352 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 353 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 354 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 355 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 356 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 357 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 358 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 359 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 360 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 361 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 362 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 367 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 368 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 369 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 370 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 371 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 372 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 373 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 374 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 379 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 384 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 385 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 386 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 387 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 388 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 393 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 394 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 395 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 396 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 397 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 398 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 399 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 400 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 401 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 402 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 403 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 404 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 405 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 406 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 411 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 412 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 413 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 414 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 415 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 416 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 417 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 418 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 419 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 420 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 421 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 422 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 427 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 428 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 429 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 430 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 431 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 432 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 433 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 434 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 435 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 436 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 437 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 438 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 439 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 440 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 441 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 442 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 443 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 444 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 445 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 450 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 451 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 452 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 453 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 454 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 455 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 456 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 457 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 458 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 459 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 460 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 461 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 462 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 463 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 464 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 465 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 466 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 467 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 468 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 469 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 470 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 471 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 472 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 473 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 474 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 475 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 476 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 481 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 482 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 483 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 488 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 489 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 490 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 491 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 492 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 493 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 494 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 495 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 496 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 497 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 498 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 499 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 500 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 501 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 502 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 507 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 508 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 509 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 510 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 511 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 516 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 517 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 518 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 519 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 520 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 521 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 522 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 523 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 528 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 529 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 530 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 535 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 536 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 537 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 542 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 543 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 544 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 545 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 546 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 547 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 548 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 549 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 550 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 551 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 552 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 553 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 554 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 555 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 556 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 557 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 558 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 559 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 564 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 565 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 566 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 567 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 568 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 569 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 570 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 571 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 572 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 573 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 574 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 575 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 576 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 577 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 578 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 579 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 580 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 581 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 582 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 583 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 584 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 585 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 586 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 587 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 588 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo16_s20.cif b/soup/screen/mmifs/denovo16_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..af802ef63483ad447f71f10bbd245cfde6f9023d --- /dev/null +++ b/soup/screen/mmifs/denovo16_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 17 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 18 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 19 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 20 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 21 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 26 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 27 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 28 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 33 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 34 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 35 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 36 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 37 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 42 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 43 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 44 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 45 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 46 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 47 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 48 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 49 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 50 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 51 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 52 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 53 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 54 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 55 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 56 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 57 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 58 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 59 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 60 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 61 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 62 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 63 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 64 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 65 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 66 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 67 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 68 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 69 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 70 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 71 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 72 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 73 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 74 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 75 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 76 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 77 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 78 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 79 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 80 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 81 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 82 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 87 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 88 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 89 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 90 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 91 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 92 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 93 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 94 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 95 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 96 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 97 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 98 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 99 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 100 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 101 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 102 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 103 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 104 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 105 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 106 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 107 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 108 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 109 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 110 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 111 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 112 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 113 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 114 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 115 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 116 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 117 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 118 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 119 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 120 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 121 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 130 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 131 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 136 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 137 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 138 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 139 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 144 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 145 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 146 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 151 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 152 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 153 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 154 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 159 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 160 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 161 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 166 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 167 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 172 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 173 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 174 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 175 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 176 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 181 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 182 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 183 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 192 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 193 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 194 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 195 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 196 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 197 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 198 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 199 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 200 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 205 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 206 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 207 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 208 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 209 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 214 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 215 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 216 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 217 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 218 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 219 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 220 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 225 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 226 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 227 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 228 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 229 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 230 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 231 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 232 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 233 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 234 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 235 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 236 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 237 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 238 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 239 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 240 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 241 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 242 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 243 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 244 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 245 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 246 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 247 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 248 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 249 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 250 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 251 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 252 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 253 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 254 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 255 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 256 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 257 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 258 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 259 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 260 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 261 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 262 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 263 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 264 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 265 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 270 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 271 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 272 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 273 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 274 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 275 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 276 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 277 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 278 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 279 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 280 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 281 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 282 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 283 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 284 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 289 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 290 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 291 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 292 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 293 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 294 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 295 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 296 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 297 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 302 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 303 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 304 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 305 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 306 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 307 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 308 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 309 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 310 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 311 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 312 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 313 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 314 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 315 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 316 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 317 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 318 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 319 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 320 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 321 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 322 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 323 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 324 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 325 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 326 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 327 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 328 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 329 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 330 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 331 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 332 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 333 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 334 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 335 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 336 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 337 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 338 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 339 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 340 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 341 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 342 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 343 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 344 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 345 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 346 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 347 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 348 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 353 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 354 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 355 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 356 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 357 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 358 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 363 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 364 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 365 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 366 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 367 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 368 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 369 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 370 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 371 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 372 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 373 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 374 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 375 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 376 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 377 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 378 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 379 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 380 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 381 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 382 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 383 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 384 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 385 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 386 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 387 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 388 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 389 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 390 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 391 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 392 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 393 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 394 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 395 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 400 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 401 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 402 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 403 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 404 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 405 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 406 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 407 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 408 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 409 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 410 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 411 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 412 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 413 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 414 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 415 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 416 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 417 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 418 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 419 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 420 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 421 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 422 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 423 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 424 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 425 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 426 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 427 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 428 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 429 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 430 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 431 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 432 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 437 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 438 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 439 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 440 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 441 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 442 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 443 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 444 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 445 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 446 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 447 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 448 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 449 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 450 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 451 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 456 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 457 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 458 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 459 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 460 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 461 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 462 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 463 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 464 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 465 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 466 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 467 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 468 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 469 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 470 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 471 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 472 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 473 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 474 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 475 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 476 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 477 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 478 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 479 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 480 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 481 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 482 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 483 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 488 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 489 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 490 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 491 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 492 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 493 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 494 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 495 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 496 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 497 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 498 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 499 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 500 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 501 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 502 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 503 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 504 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 505 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 506 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 507 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 508 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 509 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 510 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 511 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 512 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 513 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 514 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 515 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 516 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 517 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 518 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 519 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 520 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 521 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 522 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 523 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 524 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 525 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 526 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 527 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 528 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 529 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 530 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 531 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 532 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 533 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 534 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 535 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 536 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 537 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 538 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 539 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 540 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 541 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 542 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 543 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 544 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 545 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 546 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 547 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 548 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 549 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 550 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 551 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 552 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 553 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 554 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 555 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 556 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 557 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 558 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 559 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 560 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 561 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 562 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 563 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 564 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 565 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 570 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 571 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 572 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 573 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 574 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 575 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 576 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 577 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 578 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 579 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 580 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 589 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 590 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 591 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 592 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 593 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 594 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 595 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 596 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 597 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 598 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo170_s20.cif b/soup/screen/mmifs/denovo170_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c2be5a139e5561b4cfae9dd12c0172f2cb68564b --- /dev/null +++ b/soup/screen/mmifs/denovo170_s20.cif @@ -0,0 +1,627 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 11 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 12 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 13 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 18 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 19 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 24 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 25 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 26 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 27 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 28 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 37 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 42 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 43 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 44 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 45 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 46 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 51 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 52 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 53 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 58 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 59 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 60 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 65 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 66 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 67 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 72 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 73 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 74 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 75 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 76 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 81 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 82 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 83 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 84 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 89 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 90 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 91 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 92 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 93 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 98 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 99 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 100 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 101 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 102 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 107 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 108 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 113 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 114 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 115 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 120 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 121 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 122 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 123 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 124 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 125 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 126 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 131 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 132 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 133 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 138 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 139 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 140 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 141 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 142 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 147 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 148 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 149 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 150 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 151 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 156 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 157 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 158 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 159 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 160 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 161 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 162 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 167 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 168 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 169 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 174 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 175 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 176 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 177 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 178 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 183 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 184 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 185 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 186 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 187 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 192 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 193 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 194 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 195 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 196 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 197 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 198 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 199 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 200 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 201 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 202 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 203 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 204 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 205 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 206 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 207 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 208 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 209 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 214 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 215 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 216 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 217 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 218 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 219 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 220 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 221 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 222 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 227 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 236 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 237 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 238 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 239 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 240 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 241 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 242 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 247 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 252 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 253 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 254 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 259 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 260 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 261 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 262 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 263 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 264 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 265 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 266 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 267 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 268 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 269 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 270 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 271 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 272 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 273 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 274 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 275 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 276 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 277 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 278 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 279 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 280 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 281 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 282 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 283 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 284 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 285 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 286 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 287 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 288 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 289 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 290 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 291 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 292 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 293 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 294 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 295 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 296 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 297 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 298 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 299 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 300 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 301 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 302 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 303 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 304 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 305 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 306 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 311 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 312 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 313 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 314 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 315 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 316 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 317 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 322 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 323 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 324 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 329 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 330 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 331 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 332 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 333 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 334 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 335 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 336 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 337 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 338 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 339 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 340 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 341 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 342 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 343 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 344 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 349 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 354 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 355 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 356 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 357 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 358 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 363 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 364 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 365 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 366 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 367 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 368 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 369 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 370 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 371 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 372 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 373 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 374 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 375 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 376 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 377 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 378 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 379 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 380 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 381 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 382 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 383 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 384 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 385 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 386 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 387 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 388 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 389 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 390 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 391 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 392 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 393 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 394 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 395 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 396 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 397 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 398 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 399 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 400 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 401 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 402 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 403 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 404 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 405 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 406 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 407 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 408 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 409 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 410 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 411 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 412 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 413 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 414 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 415 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 416 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 417 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 418 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 419 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 420 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 421 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 422 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 423 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 424 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 425 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 426 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 427 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 428 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 429 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 430 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 431 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 432 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 433 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 434 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 435 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 436 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 437 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 438 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 443 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 444 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 445 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 446 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 447 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 448 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 449 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 450 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 451 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 452 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 453 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 454 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 455 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 456 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 457 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 458 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 459 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 460 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 461 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 462 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 463 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 464 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 465 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 466 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 467 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 468 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 469 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 470 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 471 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 472 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 473 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 474 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 475 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 476 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 477 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 478 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 479 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 480 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 481 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 482 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 483 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 484 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 485 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 486 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 487 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 488 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 489 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 490 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 491 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 492 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 493 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 494 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 495 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 496 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 497 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 498 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 499 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 500 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 501 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 502 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 503 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 504 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 505 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 506 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 507 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 508 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 509 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 510 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 511 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 512 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 513 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 514 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 515 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 516 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 517 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 518 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 519 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 520 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 521 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 522 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 523 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 524 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 525 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 526 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 527 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 528 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 529 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 530 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 531 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 532 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 533 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 534 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 535 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 536 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 537 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 538 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 539 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 540 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 541 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 542 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 543 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 544 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 545 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 546 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 547 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 548 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 549 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 550 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 551 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 552 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 553 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 554 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 555 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 556 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 557 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 558 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 559 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 560 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 561 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 562 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 563 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 564 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 565 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 566 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 567 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 568 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 569 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 570 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 571 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 572 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 573 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 574 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 575 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 576 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 577 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 578 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 579 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 580 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 581 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 582 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 583 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 584 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 585 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 586 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 587 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 588 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 589 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 590 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 591 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 592 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 593 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 594 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 595 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 596 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 597 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 598 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 599 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 600 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 601 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 602 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 603 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 604 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 605 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 606 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 607 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 608 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 609 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 610 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 611 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo171_s20.cif b/soup/screen/mmifs/denovo171_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8f9053d97d717c59f248b30b59637266574251bb --- /dev/null +++ b/soup/screen/mmifs/denovo171_s20.cif @@ -0,0 +1,595 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 18 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 19 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 20 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 21 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 37 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 38 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 39 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 40 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 41 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 42 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 43 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 44 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 45 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 46 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 47 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 48 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 49 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 50 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 55 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 56 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 57 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 58 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 59 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 64 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 65 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 66 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 71 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 72 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 73 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 74 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 75 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 76 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 77 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 82 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 83 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 84 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 89 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 90 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 91 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 92 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 93 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 94 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 95 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 100 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 101 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 102 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 103 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 104 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 105 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 106 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 111 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 116 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 117 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 118 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 123 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 128 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 129 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 130 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 131 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 136 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 137 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 138 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 143 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 144 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 145 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 146 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 151 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 152 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 153 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 158 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 159 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 160 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 161 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 162 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 167 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 168 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 169 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 174 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 175 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 176 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 181 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 186 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 191 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 192 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 193 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 194 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 195 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 196 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 197 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 198 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 199 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 200 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 201 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 202 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 207 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 208 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 209 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 214 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 215 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 216 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 217 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 218 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 219 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 220 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 225 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 226 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 227 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 228 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 229 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 230 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 231 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 232 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 233 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 234 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 235 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 236 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 237 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 238 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 239 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 240 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 241 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 242 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 243 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 244 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 245 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 246 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 247 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 248 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 249 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 254 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 255 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 256 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 257 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 258 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 259 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 260 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 261 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 262 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 263 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 264 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 265 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 266 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 267 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 268 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 269 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 270 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 271 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 272 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 273 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 274 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 275 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 276 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 277 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 278 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 283 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 284 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 285 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 286 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 287 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 292 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 293 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 294 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 295 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 296 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 297 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 298 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 299 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 300 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 301 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 302 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 303 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 304 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 305 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 306 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 307 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 312 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 317 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 318 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 319 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 320 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 325 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 326 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 327 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 328 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 329 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 330 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 331 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 332 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 333 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 334 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 335 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 336 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 337 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 338 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 339 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 340 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 341 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 342 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 343 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 344 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 345 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 346 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 347 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 348 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 349 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 354 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 359 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 360 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 361 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 362 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 363 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 364 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 365 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 366 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 367 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 368 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 369 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 370 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 375 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 376 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 377 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 378 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 379 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 380 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 381 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 382 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 383 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 384 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 385 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 386 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 387 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 388 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 393 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 394 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 395 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 396 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 397 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 398 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 399 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 400 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 401 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 402 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 403 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 404 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 405 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 406 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 411 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 412 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 417 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 418 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 419 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 420 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 421 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 422 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 423 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 424 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 425 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 426 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 427 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 428 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 429 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 430 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 431 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 432 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 433 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 434 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 435 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 436 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 437 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 438 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 439 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 440 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 441 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 442 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 443 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 444 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 445 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 446 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 447 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 448 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 449 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 450 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 451 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 452 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 453 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 454 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 455 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 456 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 457 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 458 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 459 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 460 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 461 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 462 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 463 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 464 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 465 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 466 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 467 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 468 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 469 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 470 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 471 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 472 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 473 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 474 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 475 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 480 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 481 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 482 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 483 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 484 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 485 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 486 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 487 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 488 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 489 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 490 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 491 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 496 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 501 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 502 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 503 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 504 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 505 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 506 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 507 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 508 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 509 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 510 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 511 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 512 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 513 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 514 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 515 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 516 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 517 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 518 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 519 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 520 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 521 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 522 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 523 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 524 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 525 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 526 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 527 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 528 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 529 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 530 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 531 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 532 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 537 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 538 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 539 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 540 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 541 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 542 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 543 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 544 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 545 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 546 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 547 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 548 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 549 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 550 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 551 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 552 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 553 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 554 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 555 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 556 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 557 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 558 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 559 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 560 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 561 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 562 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 567 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 568 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 569 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 570 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 571 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 572 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 573 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 578 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 579 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo172_s20.cif b/soup/screen/mmifs/denovo172_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..927a393399de739be9b649df93dcd29f895a888a --- /dev/null +++ b/soup/screen/mmifs/denovo172_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 22 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 23 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 24 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 25 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 26 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 31 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 32 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 33 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 38 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 39 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 40 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 45 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 46 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 47 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 56 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 61 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 62 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 63 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 64 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 65 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 66 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 67 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 72 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 77 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 78 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 79 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 80 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 81 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 86 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 87 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 88 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 89 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 98 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 99 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 100 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 105 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 110 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 111 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 112 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 117 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 118 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 119 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 120 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 125 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 126 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 131 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 132 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 133 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 138 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 143 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 144 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 145 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 150 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 151 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 156 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 161 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 162 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 163 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 164 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 165 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 170 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 171 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 172 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 173 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 174 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 175 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 176 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 177 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 178 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 179 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 180 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 181 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 182 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 183 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 184 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 185 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 186 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 187 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 188 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 189 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 190 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 191 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 192 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 193 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 194 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 195 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 196 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 197 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 198 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 199 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 200 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 205 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 206 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 207 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 212 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 213 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 214 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 215 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 216 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 217 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 218 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 223 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 224 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 225 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 226 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 227 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 228 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 229 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 230 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 231 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 232 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 233 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 234 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 235 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 236 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 237 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 238 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 239 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 240 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 241 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 242 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 243 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 244 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 249 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 250 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 251 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 252 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 253 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 258 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 259 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 260 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 265 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 266 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 267 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 272 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 273 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 274 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 275 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 276 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 281 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 282 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 283 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 288 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 289 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 290 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 291 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 296 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 297 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 298 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 299 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 300 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 301 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 302 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 303 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 304 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 305 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 306 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 307 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 308 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 309 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 310 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 311 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 316 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 317 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 318 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 323 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 324 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 325 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 326 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 327 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 328 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 329 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 330 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 331 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 332 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 333 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 334 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 335 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 336 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 337 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 338 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 339 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 340 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 341 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 342 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 343 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 344 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 345 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 350 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 351 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 352 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 353 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 358 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 359 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 360 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 361 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 362 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 363 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 364 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 369 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 370 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 371 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 372 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 373 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 378 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 379 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 380 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 381 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 382 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 383 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 384 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 385 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 386 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 387 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 388 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 389 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 390 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 391 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 392 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 393 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 394 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 395 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 396 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 397 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 398 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 399 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 400 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 401 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 402 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 403 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 404 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 405 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 406 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 407 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 408 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 409 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 410 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 411 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 412 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 413 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 414 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 415 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 416 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 417 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 418 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 419 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 420 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 421 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 422 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 423 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 424 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 425 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 426 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 427 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 428 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 429 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 430 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 431 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 432 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 433 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 434 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 435 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 436 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 437 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 438 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 443 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 444 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 445 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 450 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 451 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 452 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 453 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 454 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 459 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 460 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 461 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 466 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 467 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 468 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 469 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 470 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 471 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 472 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 473 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 474 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 475 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 476 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 477 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 478 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 479 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 480 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 481 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 482 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 483 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 484 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 485 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 486 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 487 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 488 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 489 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 490 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 491 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 492 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 493 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 494 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 495 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 496 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 497 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 498 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 499 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 500 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 501 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 502 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 503 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 504 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 505 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 506 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 507 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 508 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 509 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 510 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 511 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 512 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 513 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 514 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 515 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 516 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 517 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 518 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 519 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 520 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 521 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 522 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 523 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 524 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 525 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 526 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 527 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 528 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 529 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 530 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 531 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 532 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 533 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 534 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 535 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 536 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 537 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 538 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 539 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 540 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 541 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 542 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 543 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 544 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 545 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 550 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 551 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 552 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 553 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 554 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 555 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 556 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 557 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 558 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 559 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 560 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 561 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 562 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 563 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 564 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 565 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 566 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 567 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 572 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 573 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 574 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 579 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 580 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 581 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 582 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 583 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 584 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 589 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 590 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 591 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 592 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 593 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 594 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 595 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 596 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 597 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 598 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo173_s20.cif b/soup/screen/mmifs/denovo173_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..52b14233630aa15588e711a65fd163a30d0139c6 --- /dev/null +++ b/soup/screen/mmifs/denovo173_s20.cif @@ -0,0 +1,582 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 11 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 12 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 13 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 14 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 15 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 20 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 21 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 22 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 23 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 24 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 29 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 30 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 31 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 36 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 37 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 50 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 55 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 56 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 57 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 62 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 63 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 64 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 65 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 66 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 67 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 68 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 73 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 74 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 75 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 76 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 77 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 82 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 83 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 84 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 85 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 90 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 91 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 92 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 93 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 94 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 95 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 96 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 101 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 106 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 107 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 108 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 113 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 114 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 115 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 120 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 121 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 122 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 123 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 124 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 129 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 130 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 131 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 132 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 137 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 138 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 139 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 152 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 153 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 154 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 159 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 160 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 161 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 162 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 163 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 164 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 165 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 166 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 167 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 168 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 169 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 174 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 175 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 176 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 185 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 190 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 191 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 192 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 197 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 198 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 199 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 204 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 205 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 206 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 211 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 212 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 213 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 214 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 215 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 216 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 217 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 218 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 219 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 220 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 221 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 222 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 223 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 224 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 229 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 230 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 231 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 232 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 237 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 242 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 243 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 248 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 249 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 254 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 255 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 256 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 261 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 262 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 263 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 264 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 265 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 266 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 267 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 272 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 273 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 274 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 275 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 276 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 281 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 282 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 283 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 288 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 289 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 290 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 295 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 296 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 301 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 302 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 303 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 308 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 309 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 310 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 311 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 312 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 313 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 314 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 315 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 316 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 317 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 318 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 319 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 324 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 325 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 326 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 327 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 328 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 329 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 330 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 331 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 332 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 333 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 334 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 335 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 336 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 337 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 338 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 339 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 340 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 341 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 346 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 347 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 348 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 349 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 350 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 351 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 352 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 353 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 354 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 355 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 356 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 357 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 358 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 359 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 360 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 361 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 362 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 363 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 364 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 365 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 366 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 371 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 372 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 373 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 374 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 375 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 380 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 381 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 382 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 383 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 384 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 385 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 386 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 387 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 388 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 389 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 390 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 391 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 392 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 393 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 394 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 395 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 396 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 397 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 398 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 399 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 404 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 405 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 406 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 407 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 408 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 409 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 410 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 411 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 412 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 413 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 414 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 415 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 416 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 417 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 418 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 419 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 420 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 421 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 422 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 423 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 424 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 425 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 426 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 427 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 428 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 429 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 430 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 431 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 432 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 433 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 434 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 435 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 436 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 437 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 442 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 443 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 444 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 445 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 450 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 451 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 452 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 457 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 458 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 459 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 460 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 461 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 462 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 463 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 464 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 465 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 466 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 467 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 468 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 469 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 470 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 475 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 476 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 477 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 478 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 479 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 480 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 481 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 482 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 483 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 484 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 485 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 486 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 487 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 488 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 489 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 490 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 491 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 492 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 493 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 494 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 495 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 496 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 497 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 498 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 499 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 500 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 501 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 502 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 503 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 504 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 505 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 506 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 507 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 508 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 509 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 510 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 511 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 516 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 517 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 518 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 519 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 520 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 521 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 522 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 523 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 524 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 525 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 526 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 527 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 528 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 529 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 530 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 531 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 532 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 533 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 534 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 535 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 536 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 537 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 538 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 539 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 540 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 541 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 542 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 543 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 544 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 545 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 546 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 547 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 552 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 553 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 554 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 555 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 556 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 557 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 558 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 559 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 560 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 561 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 562 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 563 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 564 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 565 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 566 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo174_s20.cif b/soup/screen/mmifs/denovo174_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..dee8837e8bf85e323af8cb69cdbd5cf223ca1dac --- /dev/null +++ b/soup/screen/mmifs/denovo174_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 10 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 15 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 16 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 17 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 18 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 19 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 20 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 21 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 22 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 23 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 24 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 25 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 30 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 31 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 32 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 33 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 34 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 39 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 40 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 41 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 42 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 51 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 56 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 57 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 58 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 59 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 60 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 61 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 62 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 63 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 64 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 65 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 66 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 67 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 68 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 69 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 70 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 71 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 72 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 73 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 74 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 75 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 76 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 77 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 78 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 79 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 80 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 81 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 82 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 83 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 84 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 85 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 86 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 87 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 88 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 89 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 90 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 91 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 92 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 93 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 98 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 99 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 100 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 101 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 102 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 107 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 108 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 109 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 110 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 111 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 112 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 113 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 114 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 119 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 120 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 121 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 122 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 123 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 124 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 125 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 130 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 131 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 132 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 133 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 134 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 135 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 136 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 137 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 138 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 139 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 144 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 145 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 146 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 151 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 156 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 157 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 158 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 159 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 160 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 165 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 166 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 167 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 172 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 173 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 174 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 179 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 180 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 181 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 186 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 187 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 188 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 189 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 190 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 191 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 192 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 193 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 194 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 195 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 200 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 205 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 206 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 207 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 212 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 213 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 214 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 215 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 216 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 217 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 218 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 223 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 224 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 225 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 226 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 227 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 228 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 229 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 230 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 231 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 232 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 233 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 234 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 235 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 236 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 237 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 238 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 239 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 240 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 241 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 242 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 243 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 244 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 245 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 246 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 247 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 248 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 249 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 250 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 251 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 252 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 253 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 258 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 259 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 260 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 261 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 262 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 263 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 264 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 269 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 270 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 275 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 276 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 277 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 282 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 283 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 284 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 285 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 290 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 291 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 292 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 297 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 302 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 303 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 304 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 309 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 310 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 311 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 312 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 317 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 318 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 319 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 320 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 325 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 326 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 327 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 328 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 329 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 330 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 331 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 332 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 333 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 334 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 335 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 336 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 337 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 338 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 343 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 344 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 345 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 350 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 351 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 352 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 353 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 354 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 355 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 356 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 357 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 358 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 359 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 364 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 365 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 370 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 371 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 372 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 373 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 374 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 379 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 384 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 385 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 386 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 387 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 388 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 389 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 390 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 395 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 396 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 397 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 398 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 399 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 404 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 405 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 406 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 411 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 412 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 417 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 422 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 423 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 424 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 425 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 426 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 427 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 428 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 429 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 430 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 431 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 432 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 433 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 434 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 435 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 436 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 437 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 438 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 439 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 440 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 441 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 442 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 443 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 444 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 445 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 446 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 451 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 452 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 453 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 454 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 455 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 456 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 457 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 458 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 459 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 460 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 461 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 462 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 463 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 464 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 465 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 466 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 467 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 468 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 473 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 474 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 475 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 476 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 477 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 478 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 479 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 480 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 481 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 482 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 483 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 484 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 485 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 486 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 487 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 488 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 489 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 490 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 491 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 492 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 493 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 494 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 495 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 496 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 497 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 498 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 499 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 500 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 501 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 502 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 503 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 504 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 505 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 506 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 507 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 508 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 509 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 510 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 511 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 516 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 517 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 518 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 519 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 520 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 521 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 522 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 527 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 528 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 529 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 530 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 531 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 536 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 537 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 538 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 539 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 540 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 541 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 542 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 547 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 548 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 549 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 550 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 551 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 552 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 553 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 554 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 555 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 556 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 557 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 558 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 559 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 564 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 565 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 566 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 575 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 576 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 577 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 578 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 579 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 580 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 581 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 582 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 583 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 584 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 585 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo175_s20.cif b/soup/screen/mmifs/denovo175_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0acb380708b3f4b859eb93e070d009704ea7e321 --- /dev/null +++ b/soup/screen/mmifs/denovo175_s20.cif @@ -0,0 +1,576 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 22 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 23 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 24 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 25 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 26 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 31 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 32 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 33 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 38 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 39 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 40 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 45 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 46 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 47 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 52 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 53 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 54 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 55 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 56 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 57 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 58 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 59 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 60 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 65 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 66 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 67 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 72 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 73 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 74 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 83 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 84 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 85 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 86 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 87 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 88 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 89 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 90 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 91 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 92 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 93 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 98 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 99 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 100 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 101 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 102 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 107 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 108 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 109 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 110 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 111 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 116 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 117 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 118 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 119 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 120 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 125 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 126 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 127 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 132 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 133 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 134 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 135 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 136 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 141 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 142 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 143 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 148 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 149 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 150 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 155 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 156 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 157 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 158 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 167 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 168 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 169 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 174 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 175 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 176 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 177 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 178 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 183 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 184 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 189 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 190 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 191 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 192 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 193 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 198 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 199 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 200 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 201 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 202 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 203 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 204 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 205 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 206 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 211 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 212 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 213 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 214 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 215 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 216 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 217 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 218 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 219 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 220 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 221 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 222 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 223 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 224 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 225 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 226 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 227 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 228 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 229 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 230 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 231 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 232 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 237 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 238 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 239 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 244 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 245 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 246 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 251 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 252 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 257 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 258 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 259 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 264 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 265 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 266 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 271 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 272 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 273 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 278 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 279 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 280 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 281 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 282 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 283 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 284 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 285 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 286 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 287 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 288 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 293 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 294 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 295 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 296 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 297 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 298 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 299 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 304 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 305 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 310 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 311 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 312 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 313 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 314 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 323 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 324 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 325 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 326 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 327 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 332 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 333 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 334 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 335 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 336 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 337 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 338 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 339 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 340 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 341 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 342 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 343 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 344 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 345 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 350 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 351 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 352 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 353 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 354 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 355 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 356 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 357 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 358 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 359 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 360 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 361 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 362 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 363 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 364 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 365 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 366 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 367 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 368 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 369 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 370 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 371 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 372 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 373 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 374 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 375 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 376 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 377 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 378 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 379 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 380 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 381 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 382 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 383 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 384 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 385 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 386 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 387 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 388 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 389 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 390 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 391 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 392 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 397 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 402 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 403 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 404 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 405 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 406 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 407 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 408 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 409 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 410 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 411 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 412 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 413 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 414 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 415 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 416 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 417 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 418 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 419 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 420 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 421 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 422 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 423 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 424 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 425 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 426 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 427 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 428 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 429 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 434 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 435 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 436 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 437 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 438 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 443 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 444 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 449 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 450 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 451 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 452 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 453 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 454 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 455 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 456 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 457 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 458 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 459 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 460 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 461 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 462 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 463 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 464 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 465 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 466 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 467 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 468 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 469 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 470 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 471 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 472 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 473 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 474 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 475 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 476 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 477 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 478 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 479 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 480 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 481 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 482 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 483 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 484 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 485 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 486 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 487 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 488 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 489 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 494 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 495 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 496 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 497 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 498 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 499 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 500 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 501 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 502 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 503 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 504 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 505 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 506 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 507 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 508 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 509 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 510 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 511 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 512 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 513 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 514 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 519 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 524 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 525 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 526 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 527 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 528 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 529 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 530 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 531 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 532 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 533 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 534 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 535 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 536 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 537 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 538 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 543 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 544 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 545 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 546 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 547 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 548 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 549 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 550 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 551 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 552 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 553 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 554 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 555 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 556 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 557 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 558 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 559 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 560 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo176_s20.cif b/soup/screen/mmifs/denovo176_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4c0dbe2975b6ac340153e46fc1af6c0cb4cc9cf5 --- /dev/null +++ b/soup/screen/mmifs/denovo176_s20.cif @@ -0,0 +1,567 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 19 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 20 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 21 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 26 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 27 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 28 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 33 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 34 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 35 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 36 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 37 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 38 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 39 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 44 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 45 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 46 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 47 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 56 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 57 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 62 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 63 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 64 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 69 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 70 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 71 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 72 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 77 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 78 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 79 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 80 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 81 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 86 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 87 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 96 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 97 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 98 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 103 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 104 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 105 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 106 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 111 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 116 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 117 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 118 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 119 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 120 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 121 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 122 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 123 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 124 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 125 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 126 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 127 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 128 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 129 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 130 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 131 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 132 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 133 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 138 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 143 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 144 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 145 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 146 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 147 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 148 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 149 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 154 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 155 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 156 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 165 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 170 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 175 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 176 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 177 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 178 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 179 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 180 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 181 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 182 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 183 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 184 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 185 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 186 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 187 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 188 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 189 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 190 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 191 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 192 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 193 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 194 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 195 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 196 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 197 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 198 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 199 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 200 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 201 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 202 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 203 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 204 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 205 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 206 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 207 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 208 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 209 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 210 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 211 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 212 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 213 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 214 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 215 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 216 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 217 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 218 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 219 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 220 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 221 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 222 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 223 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 224 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 225 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 226 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 227 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 228 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 229 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 230 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 231 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 232 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 233 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 234 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 235 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 236 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 237 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 238 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 239 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 240 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 241 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 242 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 243 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 244 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 245 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 246 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 247 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 248 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 249 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 250 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 251 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 252 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 253 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 254 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 255 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 256 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 257 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 258 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 259 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 260 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 261 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 262 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 263 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 264 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 265 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 266 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 267 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 268 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 269 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 270 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 271 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 272 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 273 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 274 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 275 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 276 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 277 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 278 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 279 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 280 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 281 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 282 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 283 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 284 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 285 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 286 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 287 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 288 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 289 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 290 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 291 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 292 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 293 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 294 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 295 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 296 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 297 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 298 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 299 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 300 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 301 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 302 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 303 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 304 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 305 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 306 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 307 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 308 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 309 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 310 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 311 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 312 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 313 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 314 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 315 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 316 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 317 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 318 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 319 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 320 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 321 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 322 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 323 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 324 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 325 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 326 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 327 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 328 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 329 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 330 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 331 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 332 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 333 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 334 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 335 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 336 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 337 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 338 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 339 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 340 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 341 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 342 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 343 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 344 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 345 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 346 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 347 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 348 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 349 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 350 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 351 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 352 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 353 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 354 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 355 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 356 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 357 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 358 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 359 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 360 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 361 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 362 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 363 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 364 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 365 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 366 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 367 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 368 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 369 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 370 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 371 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 372 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 373 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 374 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 375 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 376 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 377 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 378 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 379 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 380 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 381 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 382 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 383 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 384 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 385 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 386 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 387 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 388 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 389 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 390 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 391 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 392 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 393 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 394 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 395 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 396 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 397 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 398 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 399 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 400 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 401 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 402 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 403 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 404 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 405 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 406 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 407 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 408 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 409 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 410 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 411 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 412 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 413 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 414 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 415 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 416 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 417 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 418 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 419 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 420 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 421 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 422 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 423 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 424 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 425 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 426 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 427 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 428 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 429 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 430 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 431 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 432 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 433 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 434 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 435 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 436 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 437 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 438 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 439 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 440 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 441 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 442 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 443 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 444 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 445 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 446 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 447 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 448 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 449 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 450 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 451 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 452 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 453 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 454 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 455 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 456 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 457 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 458 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 459 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 460 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 461 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 462 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 463 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 464 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 465 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 466 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 467 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 468 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 469 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 470 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 471 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 472 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 473 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 474 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 475 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 476 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 477 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 478 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 479 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 480 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 481 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 482 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 483 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 484 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 485 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 486 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 487 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 488 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 489 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 490 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 491 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 492 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 493 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 494 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 495 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 496 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 497 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 498 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 499 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 500 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 501 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 502 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 503 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 504 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 505 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 506 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 507 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 508 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 509 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 510 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 511 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 512 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 513 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 514 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 515 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 516 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 517 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 518 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 519 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 520 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 521 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 522 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 523 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 524 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 525 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 526 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 527 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 528 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 529 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 530 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 531 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 532 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 533 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 534 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 535 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 536 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 537 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 538 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 539 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 540 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 541 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 542 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 543 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 544 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 545 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 546 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 547 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 548 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 549 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 550 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 551 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo177_s20.cif b/soup/screen/mmifs/denovo177_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8b45a7ad6f2c87fb5b5ce10a1a41547028df7da2 --- /dev/null +++ b/soup/screen/mmifs/denovo177_s20.cif @@ -0,0 +1,585 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 19 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 20 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 21 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 26 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 31 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 32 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 33 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 38 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 39 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 40 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 41 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 42 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 47 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 48 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 49 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 50 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 51 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 60 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 61 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 62 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 63 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 68 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 69 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 70 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 75 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 76 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 77 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 78 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 83 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 84 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 85 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 86 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 87 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 88 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 89 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 94 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 95 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 96 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 97 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 98 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 103 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 104 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 105 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 106 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 107 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 108 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 109 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 110 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 111 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 112 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 113 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 114 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 115 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 116 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 121 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 122 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 123 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 124 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 125 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 126 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 127 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 136 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 137 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 138 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 147 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 148 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 149 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 150 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 151 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 156 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 157 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 162 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 163 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 164 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 165 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 166 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 167 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 168 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 173 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 174 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 175 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 180 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 181 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 182 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 183 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 184 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 189 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 190 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 191 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 192 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 193 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 194 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 195 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 196 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 197 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 198 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 203 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 204 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 205 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 206 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 207 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 208 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 209 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 210 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 211 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 212 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 213 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 214 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 215 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 216 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 217 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 218 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 219 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 220 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 221 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 222 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 223 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 224 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 225 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 226 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 227 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 228 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 233 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 234 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 235 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 236 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 237 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 238 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 239 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 240 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 245 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 246 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 247 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 248 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 249 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 250 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 251 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 252 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 253 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 254 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 259 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 260 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 261 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 262 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 263 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 264 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 265 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 266 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 267 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 268 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 269 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 270 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 271 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 272 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 273 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 274 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 275 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 276 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 277 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 278 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 279 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 280 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 281 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 286 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 287 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 288 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 293 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 298 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 299 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 300 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 305 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 310 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 311 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 312 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 317 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 318 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 319 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 320 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 321 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 322 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 323 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 324 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 325 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 326 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 327 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 328 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 329 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 330 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 331 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 332 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 333 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 334 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 335 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 336 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 337 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 338 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 339 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 340 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 341 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 342 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 347 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 348 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 349 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 350 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 351 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 352 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 353 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 354 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 355 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 356 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 357 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 358 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 359 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 360 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 361 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 362 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 363 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 364 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 365 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 366 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 367 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 368 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 369 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 370 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 371 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 372 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 373 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 374 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 375 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 376 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 377 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 378 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 379 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 380 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 381 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 382 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 383 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 384 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 385 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 386 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 387 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 388 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 389 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 390 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 391 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 392 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 393 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 394 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 395 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 396 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 397 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 398 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 399 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 404 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 405 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 406 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 407 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 408 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 409 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 410 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 411 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 412 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 413 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 414 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 415 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 416 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 417 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 418 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 419 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 424 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 425 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 426 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 427 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 428 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 429 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 430 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 431 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 432 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 433 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 434 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 435 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 436 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 437 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 438 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 439 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 440 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 441 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 442 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 443 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 444 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 445 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 450 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 451 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 452 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 453 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 454 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 455 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 456 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 457 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 458 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 459 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 460 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 461 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 462 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 463 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 464 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 465 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 466 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 467 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 468 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 469 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 470 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 471 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 472 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 473 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 474 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 475 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 476 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 481 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 482 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 483 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 484 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 485 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 486 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 487 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 488 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 489 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 490 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 491 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 492 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 493 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 494 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 495 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 500 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 501 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 502 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 503 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 504 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 505 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 506 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 507 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 508 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 509 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 510 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 511 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 512 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 513 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 514 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 515 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 516 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 517 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 522 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 523 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 524 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 525 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 526 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 527 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 528 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 529 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 530 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 531 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 532 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 537 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 538 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 539 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 540 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 541 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 542 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 543 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 544 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 545 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 546 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 547 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 552 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 553 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 554 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 555 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 556 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 557 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 558 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 559 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 560 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 561 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 562 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 563 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 564 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 565 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 566 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 567 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 568 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 569 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo178_s20.cif b/soup/screen/mmifs/denovo178_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..fe19e93599dfa73886cfcdf1f39ce3435a661586 --- /dev/null +++ b/soup/screen/mmifs/denovo178_s20.cif @@ -0,0 +1,625 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 15 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 16 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 17 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 18 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 19 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 24 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 25 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 26 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 27 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 28 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 29 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 30 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 31 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 32 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 33 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 34 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 35 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 36 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 37 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 38 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 39 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 40 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 41 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 42 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 43 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 44 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 45 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 46 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 47 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 48 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 49 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 50 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 51 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 52 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 53 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 54 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 55 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 56 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 57 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 58 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 59 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 60 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 61 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 62 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 63 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 64 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 65 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 66 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 67 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 68 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 69 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 70 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 71 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 72 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 73 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 74 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 75 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 76 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 77 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 78 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 79 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 80 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 81 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 82 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 83 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 84 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 85 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 86 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 87 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 88 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 89 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 90 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 91 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 92 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 93 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 94 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 95 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 96 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 97 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 98 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 99 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 100 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 101 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 102 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 103 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 104 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 105 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 106 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 107 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 108 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 109 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 110 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 111 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 112 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 113 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 114 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 115 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 116 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 117 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 118 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 119 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 120 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 121 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 122 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 123 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 124 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 125 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 126 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 127 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 128 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 129 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 130 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 131 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 132 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 133 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 134 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 135 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 136 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 137 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 138 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 139 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 140 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 141 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 142 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 147 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 148 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 149 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 154 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 155 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 156 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 161 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 162 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 163 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 164 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 165 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 166 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 167 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 168 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 169 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 170 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 171 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 172 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 173 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 174 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 175 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 176 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 181 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 186 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 187 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 188 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 189 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 190 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 191 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 192 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 193 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 194 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 195 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 196 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 197 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 198 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 199 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 200 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 201 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 202 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 203 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 204 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 205 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 206 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 207 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 208 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 209 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 214 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 215 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 216 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 221 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 222 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 223 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 224 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 225 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 226 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 227 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 228 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 233 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 234 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 239 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 240 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 241 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 242 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 243 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 244 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 245 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 246 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 247 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 248 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 249 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 250 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 251 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 252 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 253 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 254 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 255 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 256 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 261 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 262 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 263 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 264 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 265 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 270 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 271 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 272 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 273 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 274 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 275 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 276 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 277 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 278 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 279 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 280 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 281 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 282 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 283 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 284 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 285 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 286 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 287 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 292 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 293 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 294 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 299 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 300 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 301 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 302 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 303 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 304 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 305 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 306 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 307 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 308 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 309 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 310 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 311 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 312 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 313 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 314 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 319 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 320 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 321 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 322 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 323 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 324 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 325 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 326 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 327 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 328 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 329 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 330 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 335 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 336 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 337 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 342 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 343 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 344 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 353 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 354 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 355 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 356 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 357 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 358 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 359 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 360 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 361 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 362 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 363 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 364 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 365 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 366 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 371 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 372 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 373 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 374 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 375 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 376 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 377 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 378 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 379 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 380 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 381 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 382 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 383 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 384 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 385 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 386 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 387 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 388 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 389 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 390 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 391 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 392 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 393 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 394 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 395 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 400 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 401 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 402 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 403 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 404 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 405 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 406 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 407 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 408 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 409 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 410 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 411 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 412 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 413 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 414 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 415 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 416 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 421 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 422 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 423 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 428 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 429 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 430 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 431 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 432 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 433 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 434 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 435 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 436 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 437 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 438 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 439 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 440 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 441 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 442 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 443 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 444 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 445 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 450 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 451 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 452 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 453 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 454 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 455 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 456 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 457 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 458 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 459 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 460 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 461 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 462 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 463 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 464 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 465 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 466 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 467 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 468 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 473 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 474 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 475 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 476 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 477 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 478 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 479 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 480 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 481 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 482 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 483 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 484 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 485 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 486 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 487 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 488 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 489 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 490 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 491 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 492 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 493 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 494 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 495 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 496 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 497 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 498 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 499 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 500 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 501 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 502 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 503 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 504 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 505 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 506 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 507 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 508 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 509 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 510 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 511 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 512 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 513 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 514 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 515 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 516 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 517 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 518 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 519 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 520 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 521 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 522 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 523 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 524 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 525 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 526 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 527 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 528 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 529 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 530 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 531 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 532 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 533 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 534 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 535 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 536 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 537 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 538 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 539 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 540 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 541 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 542 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 543 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 544 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 545 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 546 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 547 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 548 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 549 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 550 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 551 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 552 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 553 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 554 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 555 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 556 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 557 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 558 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 559 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 560 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 561 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 562 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 563 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 564 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 565 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 566 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 567 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 568 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 569 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 570 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 571 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 572 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 573 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 574 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 575 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 576 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 577 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 578 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 579 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 580 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 581 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 582 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 583 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 584 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 585 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 586 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 587 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 588 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 589 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 590 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 591 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 592 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 593 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 594 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 595 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 596 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 597 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 598 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 599 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 600 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 601 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 602 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 603 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 604 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 605 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 606 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 607 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 608 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 609 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo179_s20.cif b/soup/screen/mmifs/denovo179_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d7a10e6d5c784359aa553081c50da2bf2b6d6527 --- /dev/null +++ b/soup/screen/mmifs/denovo179_s20.cif @@ -0,0 +1,587 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 15 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 24 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 25 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 26 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 27 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 32 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 33 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 34 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 39 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 40 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 41 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 42 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 43 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 44 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 45 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 50 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 55 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 56 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 57 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 58 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 59 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 68 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 69 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 70 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 79 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 80 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 81 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 82 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 83 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 88 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 89 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 90 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 91 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 96 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 97 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 98 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 103 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 104 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 105 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 106 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 107 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 108 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 109 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 114 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 115 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 120 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 121 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 122 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 123 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 124 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 125 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 126 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 127 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 128 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 133 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 134 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 135 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 140 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 141 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 142 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 147 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 148 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 149 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 154 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 159 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 160 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 161 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 162 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 163 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 164 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 165 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 170 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 171 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 172 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 173 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 174 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 175 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 176 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 181 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 182 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 183 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 184 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 185 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 190 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 191 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 192 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 197 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 198 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 199 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 200 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 201 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 206 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 207 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 212 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 217 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 218 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 219 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 220 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 221 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 222 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 223 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 224 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 225 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 226 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 227 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 228 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 229 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 230 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 231 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 232 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 233 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 234 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 235 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 236 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 237 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 238 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 239 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 240 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 241 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 242 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 243 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 244 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 245 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 246 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 247 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 248 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 249 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 250 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 251 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 252 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 253 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 254 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 255 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 256 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 257 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 258 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 259 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 260 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 261 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 266 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 267 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 268 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 273 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 274 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 275 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 276 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 277 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 278 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 279 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 280 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 281 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 282 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 283 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 284 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 285 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 286 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 287 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 288 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 289 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 290 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 291 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 292 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 293 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 294 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 295 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 296 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 297 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 298 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 299 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 300 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 301 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 302 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 303 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 304 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 305 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 306 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 307 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 308 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 309 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 310 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 311 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 312 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 313 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 314 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 315 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 316 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 317 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 318 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 319 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 320 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 321 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 322 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 323 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 324 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 325 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 326 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 327 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 328 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 329 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 330 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 331 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 332 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 333 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 334 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 335 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 336 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 337 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 338 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 339 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 340 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 341 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 342 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 343 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 344 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 345 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 346 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 347 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 348 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 349 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 350 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 351 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 352 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 353 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 354 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 355 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 356 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 357 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 358 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 359 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 360 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 361 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 362 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 363 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 364 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 365 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 366 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 371 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 372 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 373 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 374 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 375 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 376 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 377 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 378 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 379 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 380 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 381 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 382 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 383 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 384 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 385 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 386 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 387 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 388 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 389 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 390 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 391 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 392 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 393 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 394 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 395 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 396 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 397 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 398 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 399 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 400 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 401 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 402 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 403 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 404 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 405 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 406 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 407 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 408 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 409 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 410 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 411 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 412 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 417 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 418 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 419 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 420 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 421 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 422 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 423 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 424 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 425 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 426 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 427 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 428 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 429 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 430 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 431 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 432 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 433 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 434 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 435 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 436 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 437 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 438 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 443 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 444 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 445 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 446 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 451 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 452 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 453 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 454 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 455 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 456 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 457 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 458 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 459 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 464 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 465 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 466 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 467 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 468 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 469 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 470 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 471 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 472 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 473 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 474 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 475 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 476 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 481 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 482 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 483 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 488 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 489 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 494 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 495 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 496 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 497 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 498 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 503 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 504 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 505 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 506 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 507 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 508 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 509 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 510 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 511 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 512 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 513 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 514 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 519 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 520 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 521 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 522 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 523 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 524 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 525 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 526 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 527 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 528 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 529 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 530 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 531 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 532 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 533 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 534 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 535 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 536 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 537 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 538 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 539 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 540 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 541 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 542 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 543 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 544 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 545 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 546 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 547 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 552 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 553 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 554 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 555 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 556 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 557 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 558 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 559 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 560 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 561 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 562 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 563 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 564 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 565 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 566 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 567 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 568 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 569 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 570 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 571 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo17_s20.cif b/soup/screen/mmifs/denovo17_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..91b0a29675f061eb2e58e908eaabf3493fb68350 --- /dev/null +++ b/soup/screen/mmifs/denovo17_s20.cif @@ -0,0 +1,615 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 10 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 15 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 16 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 17 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 18 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 19 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 24 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 25 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 26 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 31 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 32 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 33 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 38 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 39 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 40 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 41 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 42 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 47 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 48 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 49 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 54 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 55 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 60 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 61 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 62 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 67 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 68 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 69 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 74 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 75 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 76 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 77 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 78 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 83 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 84 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 85 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 86 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 87 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 92 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 93 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 94 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 103 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 104 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 105 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 110 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 111 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 112 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 113 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 114 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 115 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 116 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 117 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 118 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 119 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 120 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 125 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 126 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 127 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 128 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 129 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 130 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 131 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 132 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 133 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 134 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 135 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 136 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 141 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 142 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 143 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 148 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 149 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 150 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 151 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 156 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 157 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 158 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 159 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 160 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 165 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 166 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 167 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 172 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 173 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 174 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 175 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 176 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 177 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 178 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 183 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 184 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 193 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 194 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 195 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 196 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 197 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 198 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 199 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 200 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 201 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 206 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 207 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 208 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 213 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 214 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 215 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 216 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 217 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 218 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 219 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 220 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 221 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 222 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 223 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 224 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 225 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 226 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 227 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 228 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 229 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 230 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 235 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 236 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 237 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 242 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 243 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 244 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 245 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 246 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 247 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 248 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 253 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 254 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 255 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 264 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 265 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 266 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 271 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 272 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 273 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 278 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 279 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 280 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 281 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 282 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 283 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 284 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 285 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 286 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 287 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 288 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 293 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 294 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 295 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 296 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 297 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 302 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 303 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 304 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 309 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 310 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 311 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 312 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 317 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 318 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 319 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 324 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 325 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 326 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 327 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 332 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 333 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 334 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 335 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 336 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 337 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 338 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 339 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 340 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 341 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 342 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 347 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 348 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 349 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 354 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 355 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 356 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 361 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 362 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 363 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 364 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 365 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 370 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 371 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 372 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 373 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 374 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 379 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 384 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 385 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 386 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 387 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 388 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 389 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 390 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 391 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 392 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 393 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 394 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 395 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 396 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 401 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 402 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 403 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 408 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 409 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 410 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 411 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 412 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 413 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 414 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 415 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 416 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 417 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 418 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 419 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 420 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 425 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 426 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 431 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 436 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 437 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 438 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 439 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 440 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 441 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 442 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 443 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 444 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 445 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 446 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 447 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 448 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 449 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 450 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 451 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 452 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 453 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 454 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 455 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 456 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 461 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 462 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 467 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 468 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 469 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 470 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 471 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 472 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 473 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 478 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 479 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 480 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 481 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 482 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 483 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 484 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 485 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 486 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 487 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 488 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 489 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 490 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 491 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 492 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 497 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 498 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 499 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 500 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 505 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 506 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 507 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 512 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 513 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 514 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 519 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 520 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 521 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 526 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 527 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 528 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 529 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 530 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 531 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 532 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 533 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 534 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 535 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 536 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 537 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 538 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 539 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 544 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 545 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 546 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 547 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 548 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 549 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 550 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 555 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 556 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 557 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 558 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 559 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 564 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 565 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 566 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 567 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 568 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 569 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 570 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 575 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 576 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 577 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 578 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 579 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 580 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 581 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 586 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 587 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 588 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 589 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 590 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 591 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 592 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 593 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 594 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 595 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 596 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 597 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 598 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 599 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo180_s20.cif b/soup/screen/mmifs/denovo180_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5cb75480fcf36266426b9a3ad90e60b0f553c1d3 --- /dev/null +++ b/soup/screen/mmifs/denovo180_s20.cif @@ -0,0 +1,579 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 14 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 15 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 16 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 21 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 22 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 23 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 24 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 25 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 30 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 31 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 32 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 33 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 34 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 35 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 36 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 41 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 46 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 47 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 48 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 49 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 50 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 55 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 56 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 57 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 58 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 59 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 64 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 65 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 66 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 71 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 72 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 73 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 74 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 75 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 80 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 81 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 82 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 83 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 84 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 89 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 90 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 91 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 92 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 93 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 94 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 95 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 96 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 97 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 98 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 99 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 104 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 105 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 106 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 111 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 112 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 113 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 118 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 119 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 120 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 121 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 130 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 135 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 136 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 145 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 150 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 151 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 152 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 153 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 154 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 159 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 160 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 161 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 162 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 163 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 168 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 169 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 170 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 171 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 172 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 173 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 174 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 179 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 180 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 181 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 186 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 187 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 188 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 189 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 190 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 195 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 196 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 197 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 202 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 207 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 208 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 209 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 210 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 211 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 212 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 213 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 214 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 215 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 216 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 217 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 218 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 219 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 220 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 221 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 222 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 227 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 228 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 229 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 230 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 231 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 232 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 233 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 234 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 235 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 236 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 237 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 238 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 239 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 240 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 241 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 242 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 243 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 244 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 245 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 246 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 247 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 248 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 249 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 258 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 259 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 260 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 261 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 262 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 263 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 264 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 265 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 266 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 267 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 268 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 269 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 270 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 271 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 272 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 273 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 274 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 275 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 276 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 277 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 278 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 279 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 280 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 281 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 282 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 283 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 284 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 285 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 286 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 287 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 288 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 289 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 294 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 295 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 296 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 297 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 298 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 299 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 300 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 301 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 302 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 303 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 304 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 305 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 306 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 307 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 308 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 309 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 310 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 311 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 316 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 317 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 318 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 323 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 324 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 325 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 330 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 331 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 332 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 337 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 338 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 339 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 340 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 341 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 342 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 343 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 344 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 349 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 350 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 351 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 356 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 361 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 362 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 363 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 368 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 369 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 370 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 371 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 372 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 373 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 374 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 375 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 376 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 377 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 378 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 379 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 380 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 381 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 382 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 383 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 384 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 385 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 386 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 387 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 388 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 389 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 390 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 391 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 392 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 393 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 398 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 399 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 400 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 401 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 402 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 403 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 404 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 409 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 410 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 411 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 412 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 413 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 414 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 415 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 416 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 417 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 418 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 419 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 420 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 421 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 422 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 423 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 424 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 425 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 426 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 427 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 428 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 437 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 438 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 443 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 444 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 445 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 446 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 447 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 448 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 449 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 450 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 451 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 452 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 453 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 454 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 455 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 456 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 457 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 458 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 459 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 460 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 461 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 462 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 463 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 464 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 465 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 466 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 467 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 468 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 469 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 470 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 471 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 472 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 473 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 474 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 475 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 476 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 477 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 478 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 483 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 484 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 485 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 486 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 487 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 488 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 489 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 490 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 491 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 492 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 493 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 494 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 495 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 496 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 497 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 498 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 499 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 500 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 501 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 502 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 503 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 508 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 509 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 510 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 515 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 516 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 517 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 522 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 523 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 524 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 525 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 526 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 527 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 528 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 533 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 534 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 535 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 536 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 537 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 538 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 539 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 540 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 541 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 542 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 543 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 544 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 545 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 546 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 547 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 552 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 553 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 554 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 555 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 556 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 557 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 562 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 563 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo181_s20.cif b/soup/screen/mmifs/denovo181_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..958a20581fb99ec8be7785648df5c24f874cf149 --- /dev/null +++ b/soup/screen/mmifs/denovo181_s20.cif @@ -0,0 +1,607 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 12 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 13 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 14 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 19 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 20 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 25 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 26 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 27 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 28 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 29 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 30 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 31 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 36 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 37 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 38 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 39 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 40 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 45 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 46 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 47 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 48 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 49 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 54 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 55 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 56 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 61 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 62 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 67 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 68 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 69 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 70 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 71 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 72 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 73 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 78 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 79 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 80 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 81 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 86 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 87 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 88 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 97 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 102 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 103 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 104 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 105 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 106 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 111 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 112 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 113 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 114 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 119 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 120 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 121 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 130 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 135 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 136 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 137 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 138 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 139 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 140 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 141 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 142 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 143 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 148 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 149 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 150 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 151 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 152 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 157 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 158 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 163 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 168 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 173 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 174 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 175 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 176 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 181 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 186 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 187 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 188 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 189 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 190 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 195 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 196 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 197 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 198 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 199 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 204 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 205 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 206 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 207 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 212 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 213 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 214 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 215 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 216 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 221 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 222 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 223 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 224 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 225 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 230 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 231 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 232 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 233 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 234 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 239 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 240 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 241 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 250 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 251 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 252 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 253 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 254 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 259 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 260 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 261 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 262 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 263 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 264 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 265 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 266 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 267 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 268 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 269 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 270 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 271 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 272 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 273 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 274 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 275 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 276 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 277 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 282 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 283 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 284 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 285 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 286 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 287 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 288 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 293 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 294 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 299 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 300 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 305 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 306 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 307 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 312 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 313 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 314 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 315 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 316 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 317 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 318 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 319 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 320 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 329 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 330 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 331 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 332 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 333 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 338 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 339 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 340 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 341 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 342 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 347 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 348 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 349 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 350 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 351 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 352 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 353 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 354 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 355 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 356 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 361 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 362 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 363 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 364 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 365 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 366 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 367 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 368 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 369 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 370 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 371 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 372 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 373 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 374 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 375 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 376 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 377 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 378 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 379 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 380 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 381 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 382 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 383 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 384 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 385 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 386 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 387 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 388 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 389 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 390 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 391 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 392 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 397 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 398 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 399 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 400 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 401 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 402 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 403 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 404 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 409 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 410 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 411 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 412 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 413 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 418 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 419 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 420 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 421 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 422 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 423 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 424 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 425 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 426 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 427 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 428 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 429 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 430 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 431 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 432 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 437 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 438 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 439 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 440 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 441 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 442 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 443 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 444 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 445 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 446 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 447 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 448 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 449 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 450 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 451 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 452 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 453 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 454 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 455 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 456 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 457 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 458 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 459 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 460 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 461 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 462 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 463 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 464 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 465 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 466 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 467 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 468 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 473 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 474 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 475 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 480 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 481 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 482 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 483 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 484 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 489 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 490 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 491 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 492 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 493 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 494 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 495 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 496 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 501 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 502 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 503 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 504 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 505 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 506 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 507 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 508 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 509 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 510 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 511 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 512 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 513 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 514 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 515 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 516 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 517 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 518 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 519 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 520 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 521 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 522 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 523 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 524 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 525 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 526 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 527 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 528 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 529 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 530 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 531 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 532 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 533 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 534 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 535 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 536 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 537 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 538 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 539 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 540 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 541 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 542 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 543 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 544 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 545 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 546 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 547 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 548 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 549 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 550 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 551 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 552 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 553 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 554 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 555 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 556 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 557 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 558 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 559 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 560 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 561 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 562 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 563 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 564 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 565 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 566 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 567 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 568 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 569 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 570 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 571 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 572 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 577 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 578 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 579 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 580 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 581 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 582 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 583 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 584 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 585 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 586 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 587 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 588 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 589 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 590 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 591 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo182_s20.cif b/soup/screen/mmifs/denovo182_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e02c50263db4432b9532e142bd2647960c0bd593 --- /dev/null +++ b/soup/screen/mmifs/denovo182_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 14 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 15 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 16 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 21 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 22 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 23 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 28 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 29 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 30 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 31 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 32 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 37 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 38 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 39 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 40 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 45 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 46 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 47 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 52 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 53 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 54 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 55 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 56 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 57 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 58 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 63 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 64 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 65 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 66 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 67 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 68 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 69 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 70 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 71 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 72 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 73 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 74 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 75 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 76 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 85 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 86 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 87 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 88 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 89 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 90 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 91 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 92 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 97 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 98 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 99 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 100 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 101 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 106 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 107 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 108 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 109 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 110 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 111 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 112 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 117 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 118 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 119 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 120 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 121 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 122 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 123 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 124 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 125 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 126 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 127 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 128 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 133 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 134 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 135 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 136 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 137 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 138 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 139 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 140 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 141 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 142 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 143 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 144 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 145 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 146 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 147 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 148 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 149 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 150 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 151 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 152 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 157 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 158 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 159 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 160 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 161 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 162 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 163 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 164 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 165 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 166 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 167 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 168 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 169 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 170 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 171 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 172 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 173 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 174 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 175 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 176 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 177 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 178 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 179 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 180 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 181 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 182 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 183 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 184 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 185 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 186 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 187 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 188 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 189 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 190 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 191 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 192 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 193 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 194 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 195 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 196 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 197 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 198 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 199 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 200 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 201 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 202 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 203 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 204 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 205 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 206 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 207 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 208 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 209 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 210 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 211 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 212 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 213 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 218 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 219 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 220 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 221 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 226 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 227 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 228 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 229 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 230 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 231 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 232 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 233 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 234 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 235 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 236 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 237 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 238 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 239 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 240 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 241 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 242 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 243 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 244 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 245 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 246 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 247 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 248 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 249 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 250 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 251 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 252 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 253 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 254 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 255 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 256 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 257 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 258 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 259 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 260 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 261 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 262 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 263 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 264 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 265 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 266 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 267 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 268 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 269 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 270 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 271 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 272 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 273 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 274 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 275 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 276 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 277 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 278 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 279 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 280 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 281 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 282 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 283 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 284 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 285 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 286 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 287 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 296 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 297 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 302 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 303 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 304 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 305 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 306 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 307 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 308 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 309 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 310 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 311 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 316 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 317 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 318 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 323 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 324 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 325 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 330 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 331 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 332 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 333 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 334 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 335 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 336 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 337 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 338 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 339 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 340 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 341 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 342 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 343 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 344 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 345 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 346 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 347 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 348 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 349 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 350 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 351 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 352 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 353 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 354 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 359 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 360 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 361 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 362 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 363 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 364 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 365 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 366 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 367 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 368 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 369 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 370 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 371 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 372 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 373 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 374 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 375 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 376 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 377 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 378 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 379 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 380 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 381 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 382 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 383 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 384 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 389 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 390 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 395 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 396 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 397 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 398 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 399 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 404 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 405 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 406 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 411 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 412 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 413 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 414 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 415 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 416 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 417 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 418 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 419 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 424 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 425 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 426 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 427 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 428 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 429 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 430 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 431 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 432 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 433 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 434 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 435 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 436 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 437 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 438 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 439 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 440 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 441 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 442 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 443 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 444 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 445 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 446 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 447 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 448 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 449 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 450 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 451 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 452 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 453 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 454 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 455 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 456 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 461 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 462 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 463 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 464 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 465 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 466 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 467 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 468 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 469 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 470 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 471 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 472 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 473 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 474 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 475 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 476 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 477 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 478 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 479 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 480 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 481 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 482 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 483 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 484 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 485 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 486 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 487 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 488 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 489 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 490 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 491 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 496 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 497 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 498 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 499 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 500 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 501 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 502 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 507 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 508 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 509 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 510 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 511 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 512 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 513 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 514 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 515 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 516 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 517 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 518 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 519 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 520 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 521 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 522 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 523 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 524 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 525 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 530 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 531 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 532 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 533 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 534 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 539 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 540 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 541 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 542 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 543 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 544 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 545 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 546 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 547 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 548 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 549 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 550 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 551 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 552 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 553 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 554 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 555 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 556 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 557 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 558 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 559 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 560 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 561 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 562 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 563 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 564 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 565 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 566 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 567 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 568 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 569 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 570 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 571 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 572 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 577 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 578 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 579 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 580 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 581 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 586 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 587 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 588 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 592 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 593 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 594 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 595 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 596 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo183_s20.cif b/soup/screen/mmifs/denovo183_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2dcfe7f44d9787705175bec698d3cb02425e4930 --- /dev/null +++ b/soup/screen/mmifs/denovo183_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 17 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 18 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 23 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 28 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 29 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 30 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 35 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 36 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 37 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 38 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 43 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 44 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 45 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 50 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 51 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 52 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 57 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 58 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 63 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 64 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 65 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 70 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 71 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 72 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 77 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 78 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 79 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 80 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 81 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 82 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 83 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 92 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 93 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 98 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 99 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 100 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 105 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 106 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 107 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 112 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 113 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 114 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 115 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 120 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 125 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 126 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 127 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 128 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 133 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 134 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 139 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 140 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 141 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 142 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 147 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 148 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 149 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 150 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 151 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 156 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 157 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 158 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 159 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 160 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 161 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 162 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 163 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 164 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 165 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 166 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 167 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 168 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 169 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 170 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 171 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 172 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 181 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 186 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 187 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 188 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 189 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 190 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 195 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 196 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 197 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 202 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 203 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 204 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 205 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 206 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 207 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 208 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 209 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 210 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 211 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 212 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 213 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 218 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 219 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 220 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 221 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 222 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 223 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 224 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 225 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 226 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 227 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 228 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 229 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 230 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 231 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 236 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 237 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 238 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 239 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 240 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 241 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 242 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 243 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 244 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 245 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 246 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 247 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 252 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 253 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 254 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 255 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 256 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 257 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 258 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 263 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 264 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 265 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 266 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 267 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 268 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 269 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 278 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 279 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 280 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 281 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 282 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 283 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 284 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 285 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 286 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 287 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 288 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 289 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 290 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 291 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 292 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 293 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 294 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 299 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 300 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 301 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 302 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 303 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 304 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 305 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 306 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 307 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 308 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 309 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 310 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 311 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 312 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 313 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 314 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 315 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 324 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 329 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 330 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 331 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 332 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 333 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 334 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 335 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 336 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 337 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 338 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 339 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 340 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 341 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 342 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 343 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 344 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 345 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 346 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 347 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 348 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 349 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 350 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 351 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 352 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 353 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 354 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 355 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 356 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 357 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 358 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 359 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 360 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 361 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 362 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 363 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 364 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 365 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 366 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 367 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 368 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 369 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 370 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 371 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 372 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 373 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 374 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 375 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 376 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 377 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 378 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 379 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 380 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 381 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 382 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 383 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 384 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 385 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 386 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 387 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 388 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 389 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 390 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 391 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 392 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 393 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 394 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 395 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 396 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 397 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 402 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 403 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 404 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 405 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 406 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 407 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 408 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 409 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 410 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 411 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 412 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 413 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 414 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 415 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 416 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 417 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 422 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 423 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 424 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 425 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 426 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 427 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 428 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 433 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 434 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 435 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 436 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 437 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 438 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 439 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 440 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 441 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 442 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 447 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 448 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 449 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 450 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 451 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 452 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 453 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 454 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 455 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 460 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 461 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 462 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 463 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 464 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 465 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 466 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 471 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 472 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 473 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 474 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 475 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 476 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 477 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 478 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 479 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 480 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 481 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 482 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 483 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 484 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 485 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 486 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 487 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 488 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 489 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 490 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 491 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 492 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 493 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 494 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 495 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 496 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 497 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 498 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 499 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 508 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 509 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 510 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 511 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 512 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 513 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 514 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 515 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 516 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 517 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 518 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 519 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 520 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 521 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 522 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 523 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 524 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 525 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 526 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 527 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 528 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 533 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 534 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 535 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 536 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 537 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 538 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 539 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 540 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 541 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 542 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 543 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 548 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 549 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 554 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 555 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 556 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 561 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 562 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 563 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 564 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 565 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 570 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 571 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 572 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 573 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo184_s20.cif b/soup/screen/mmifs/denovo184_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2b4a18d91e432d3892f353894525b54ee5e9abd9 --- /dev/null +++ b/soup/screen/mmifs/denovo184_s20.cif @@ -0,0 +1,600 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 13 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 14 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 15 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 20 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 21 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 22 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 23 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 24 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 29 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 30 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 31 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 36 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 37 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 38 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 43 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 44 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 49 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 50 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 51 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 56 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 57 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 58 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 63 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 64 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 69 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 70 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 71 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 72 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 73 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 78 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 83 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 84 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 89 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 90 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 91 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 92 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 93 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 94 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 95 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 96 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 97 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 98 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 99 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 104 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 105 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 106 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 107 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 108 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 113 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 114 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 115 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 116 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 117 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 118 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 119 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 120 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 121 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 122 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 127 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 128 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 129 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 130 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 131 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 132 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 133 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 138 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 139 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 140 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 145 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 146 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 147 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 148 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 153 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 154 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 155 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 156 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 157 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 162 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 163 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 164 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 165 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 170 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 171 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 172 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 177 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 178 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 179 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 184 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 189 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 190 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 191 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 192 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 193 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 198 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 199 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 200 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 205 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 210 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 211 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 212 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 217 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 218 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 219 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 220 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 221 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 222 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 223 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 228 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 237 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 242 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 243 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 244 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 245 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 246 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 251 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 252 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 253 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 254 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 259 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 260 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 261 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 262 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 263 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 268 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 269 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 270 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 271 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 272 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 277 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 278 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 279 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 280 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 281 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 286 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 287 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 288 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 289 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 290 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 291 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 292 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 293 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 294 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 295 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 296 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 297 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 298 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 299 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 300 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 301 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 302 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 303 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 304 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 305 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 306 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 307 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 308 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 309 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 310 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 311 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 312 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 317 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 318 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 319 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 324 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 325 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 326 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 327 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 328 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 333 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 334 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 335 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 336 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 337 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 338 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 339 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 340 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 341 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 342 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 343 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 344 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 345 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 346 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 347 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 348 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 353 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 354 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 355 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 356 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 357 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 358 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 359 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 360 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 361 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 362 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 363 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 364 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 365 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 366 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 367 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 368 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 369 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 370 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 375 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 376 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 381 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 382 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 383 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 384 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 389 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 390 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 391 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 392 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 393 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 394 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 395 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 396 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 397 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 398 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 403 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 404 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 405 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 406 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 407 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 408 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 409 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 410 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 411 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 412 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 417 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 422 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 423 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 424 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 425 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 426 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 427 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 428 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 429 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 430 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 431 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 432 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 433 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 434 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 435 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 440 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 441 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 442 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 443 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 444 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 445 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 446 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 447 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 448 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 449 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 450 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 451 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 456 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 457 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 458 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 459 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 460 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 465 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 466 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 467 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 468 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 469 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 470 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 471 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 472 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 473 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 478 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 479 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 480 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 481 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 482 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 483 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 484 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 485 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 486 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 487 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 488 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 489 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 490 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 491 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 492 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 497 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 498 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 499 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 500 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 501 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 502 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 503 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 504 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 505 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 506 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 507 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 508 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 509 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 510 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 511 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 512 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 513 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 514 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 515 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 516 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 517 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 518 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 519 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 520 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 521 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 522 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 523 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 524 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 529 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 530 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 531 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 532 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 533 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 534 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 535 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 536 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 537 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 538 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 539 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 540 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 541 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 542 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 543 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 548 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 549 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 550 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 555 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 556 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 557 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 558 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 559 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 560 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 561 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 562 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 563 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 564 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 565 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 566 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 567 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 568 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 569 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 570 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 575 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 576 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 577 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 578 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 579 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 580 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 581 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 582 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 583 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 584 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo185_s20.cif b/soup/screen/mmifs/denovo185_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f5f0314efa5233dc087f0b88085dd5137b9181ba --- /dev/null +++ b/soup/screen/mmifs/denovo185_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 20 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 21 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 22 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 27 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 32 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 33 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 34 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 35 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 40 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 41 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 46 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 51 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 52 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 53 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 54 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 55 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 60 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 61 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 62 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 63 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 64 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 65 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 66 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 67 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 68 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 73 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 78 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 79 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 80 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 81 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 82 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 87 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 88 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 89 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 90 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 91 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 96 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 97 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 102 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 103 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 104 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 105 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 106 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 111 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 112 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 113 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 114 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 115 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 120 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 125 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 130 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 131 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 132 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 133 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 134 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 135 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 136 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 141 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 142 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 143 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 148 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 149 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 150 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 151 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 152 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 157 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 158 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 159 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 164 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 165 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 166 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 167 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 168 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 173 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 174 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 175 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 176 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 177 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 178 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 179 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 180 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 185 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 186 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 187 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 188 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 189 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 194 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 195 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 196 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 197 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 198 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 199 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 200 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 201 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 202 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 203 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 204 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 205 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 206 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 207 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 208 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 209 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 210 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 211 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 212 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 213 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 214 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 219 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 220 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 221 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 226 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 227 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 228 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 233 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 234 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 239 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 240 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 241 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 254 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 255 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 256 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 257 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 258 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 259 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 260 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 265 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 266 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 267 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 268 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 269 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 278 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 279 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 280 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 281 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 282 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 283 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 284 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 285 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 286 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 287 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 288 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 289 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 290 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 291 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 292 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 293 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 294 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 295 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 296 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 297 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 298 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 299 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 304 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 305 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 306 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 307 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 308 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 309 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 310 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 311 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 312 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 313 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 314 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 315 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 316 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 317 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 318 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 319 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 320 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 321 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 322 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 323 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 324 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 325 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 326 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 327 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 328 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 329 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 330 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 331 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 336 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 337 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 338 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 339 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 340 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 341 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 342 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 343 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 344 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 345 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 346 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 347 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 348 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 349 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 350 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 351 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 352 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 353 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 354 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 355 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 356 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 357 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 358 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 359 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 360 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 361 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 362 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 363 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 368 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 369 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 370 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 371 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 372 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 373 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 374 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 375 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 376 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 377 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 378 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 379 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 380 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 381 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 382 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 383 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 384 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 385 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 386 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 387 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 388 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 389 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 390 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 391 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 392 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 393 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 394 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 399 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 400 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 401 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 402 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 403 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 404 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 405 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 406 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 407 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 408 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 409 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 410 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 411 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 412 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 413 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 414 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 415 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 416 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 417 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 418 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 419 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 420 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 421 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 422 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 423 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 424 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 425 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 426 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 427 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 428 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 429 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 434 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 435 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 436 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 437 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 438 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 439 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 440 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 441 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 442 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 443 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 444 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 445 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 446 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 447 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 448 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 449 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 450 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 451 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 452 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 453 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 454 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 455 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 456 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 457 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 458 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 459 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 460 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 461 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 462 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 463 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 464 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 465 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 466 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 467 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 468 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 469 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 470 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 471 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 472 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 473 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 474 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 475 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 476 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 477 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 478 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 479 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 480 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 481 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 482 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 483 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 484 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 485 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 486 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 487 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 488 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 489 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 490 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 491 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 492 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 493 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 494 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 495 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 496 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 501 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 502 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 503 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 504 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 505 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 506 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 507 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 508 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 509 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 510 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 511 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 512 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 513 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 514 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 515 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 516 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 517 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 518 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 519 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 520 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 525 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 526 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 527 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 528 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 529 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 530 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 531 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 532 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 537 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 538 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 539 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 540 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 545 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 546 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 547 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 548 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 549 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 554 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 555 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 556 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 557 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 558 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 559 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 560 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 561 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 562 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 563 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 564 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 569 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 570 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 571 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 572 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 573 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 574 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 575 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 576 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 577 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo186_s20.cif b/soup/screen/mmifs/denovo186_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e57c8f8c13811e7e1efd94568020a2ffd7ae5ffa --- /dev/null +++ b/soup/screen/mmifs/denovo186_s20.cif @@ -0,0 +1,583 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 13 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 14 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 23 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 24 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 25 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 26 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 27 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 32 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 33 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 42 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 43 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 44 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 45 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 46 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 47 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 48 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 49 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 50 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 55 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 56 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 57 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 58 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 59 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 60 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 61 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 62 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 63 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 64 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 65 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 66 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 67 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 72 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 73 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 74 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 75 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 76 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 77 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 78 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 83 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 84 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 85 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 86 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 87 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 88 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 89 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 94 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 99 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 100 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 101 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 102 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 103 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 104 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 105 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 106 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 107 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 108 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 109 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 110 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 115 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 124 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 125 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 126 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 127 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 128 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 133 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 134 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 135 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 140 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 141 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 146 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 151 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 152 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 153 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 158 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 159 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 160 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 161 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 162 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 163 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 164 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 165 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 170 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 171 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 172 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 173 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 174 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 175 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 176 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 177 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 178 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 179 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 180 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 181 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 182 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 183 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 184 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 185 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 186 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 187 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 188 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 189 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 190 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 191 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 192 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 193 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 194 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 195 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 196 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 197 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 198 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 199 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 200 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 201 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 202 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 203 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 204 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 205 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 206 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 207 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 208 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 209 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 210 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 211 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 212 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 213 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 214 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 215 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 216 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 217 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 218 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 219 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 224 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 225 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 226 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 227 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 228 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 229 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 230 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 231 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 232 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 233 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 234 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 235 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 236 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 237 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 238 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 239 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 240 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 241 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 242 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 243 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 244 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 245 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 246 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 247 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 248 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 249 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 250 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 251 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 252 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 253 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 254 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 255 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 256 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 257 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 258 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 259 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 260 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 265 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 266 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 267 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 268 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 269 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 270 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 271 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 272 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 273 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 274 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 275 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 276 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 277 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 278 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 279 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 280 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 281 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 282 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 283 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 284 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 285 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 286 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 287 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 288 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 289 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 290 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 291 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 292 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 293 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 294 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 295 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 296 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 297 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 302 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 303 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 304 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 305 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 306 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 307 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 308 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 309 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 310 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 311 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 312 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 313 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 314 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 315 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 316 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 317 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 318 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 319 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 320 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 321 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 322 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 323 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 324 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 325 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 326 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 327 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 328 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 329 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 330 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 331 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 332 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 337 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 338 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 339 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 340 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 341 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 346 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 347 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 348 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 349 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 350 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 351 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 352 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 353 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 354 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 355 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 356 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 357 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 358 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 359 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 360 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 361 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 362 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 363 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 368 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 369 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 370 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 371 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 372 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 373 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 374 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 375 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 376 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 377 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 378 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 379 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 380 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 381 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 382 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 383 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 384 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 385 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 386 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 387 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 388 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 389 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 390 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 391 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 392 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 393 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 394 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 399 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 400 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 401 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 402 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 403 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 404 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 405 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 406 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 407 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 408 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 409 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 410 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 411 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 412 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 413 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 414 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 415 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 416 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 417 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 418 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 419 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 420 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 421 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 422 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 423 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 424 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 425 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 426 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 427 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 428 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 429 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 430 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 431 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 432 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 433 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 434 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 435 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 436 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 437 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 438 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 439 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 440 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 441 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 442 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 443 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 444 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 445 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 446 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 447 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 448 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 449 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 450 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 451 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 452 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 453 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 454 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 455 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 456 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 457 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 458 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 459 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 460 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 461 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 462 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 463 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 464 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 465 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 466 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 467 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 468 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 469 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 470 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 471 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 472 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 473 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 474 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 475 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 476 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 477 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 478 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 479 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 480 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 481 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 482 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 483 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 484 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 485 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 486 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 487 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 492 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 493 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 494 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 495 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 496 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 497 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 498 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 499 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 500 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 501 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 502 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 503 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 504 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 505 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 506 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 507 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 508 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 509 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 510 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 511 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 512 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 513 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 514 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 515 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 516 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 517 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 518 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 519 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 520 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 521 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 522 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 523 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 524 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 525 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 526 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 527 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 528 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 529 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 530 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 531 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 532 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 533 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 534 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 535 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 536 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 537 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 538 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 539 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 540 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 541 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 542 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 543 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 544 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 545 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 546 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 547 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 548 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 549 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 550 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 551 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 552 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 553 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 554 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 555 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 556 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 557 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 558 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 559 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 560 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 561 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 562 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 563 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 564 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 565 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 566 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 567 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo187_s20.cif b/soup/screen/mmifs/denovo187_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..adaa437058dccdaac2c0391a18133b4f9e6c7756 --- /dev/null +++ b/soup/screen/mmifs/denovo187_s20.cif @@ -0,0 +1,595 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 13 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 14 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 15 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 16 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 17 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 18 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 19 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 24 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 25 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 26 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 31 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 36 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 37 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 38 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 47 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 48 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 49 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 50 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 51 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 56 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 57 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 58 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 63 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 64 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 65 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 70 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 71 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 72 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 77 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 78 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 79 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 84 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 85 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 86 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 87 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 88 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 93 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 94 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 95 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 100 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 101 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 102 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 103 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 104 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 109 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 110 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 111 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 112 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 117 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 118 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 119 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 124 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 125 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 130 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 131 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 132 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 137 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 138 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 139 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 140 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 141 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 146 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 147 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 148 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 149 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 150 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 155 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 156 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 157 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 162 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 163 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 168 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 169 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 170 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 171 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 172 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 173 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 174 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 179 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 180 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 181 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 186 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 187 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 188 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 189 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 190 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 191 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 192 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 193 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 198 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 199 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 204 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 205 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 206 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 207 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 208 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 209 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 210 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 211 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 212 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 213 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 214 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 219 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 220 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 221 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 222 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 223 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 228 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 229 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 230 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 231 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 232 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 233 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 234 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 235 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 240 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 241 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 242 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 247 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 248 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 249 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 254 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 255 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 256 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 257 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 258 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 263 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 264 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 265 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 266 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 267 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 272 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 273 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 274 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 275 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 276 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 277 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 278 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 279 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 280 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 281 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 282 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 287 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 288 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 289 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 290 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 291 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 292 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 293 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 294 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 295 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 296 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 297 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 302 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 303 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 304 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 305 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 306 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 307 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 308 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 309 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 310 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 311 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 312 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 313 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 314 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 315 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 316 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 317 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 318 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 319 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 320 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 321 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 322 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 323 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 324 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 329 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 330 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 331 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 332 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 333 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 334 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 335 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 336 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 337 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 338 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 339 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 340 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 341 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 342 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 343 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 344 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 345 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 346 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 347 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 348 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 349 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 350 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 351 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 352 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 353 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 358 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 363 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 364 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 365 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 366 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 367 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 368 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 369 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 370 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 371 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 372 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 373 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 374 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 375 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 376 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 377 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 378 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 379 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 380 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 381 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 382 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 383 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 384 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 385 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 386 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 387 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 388 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 389 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 390 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 391 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 392 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 393 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 398 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 399 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 400 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 401 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 402 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 403 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 404 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 405 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 406 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 407 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 408 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 409 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 410 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 411 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 412 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 413 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 414 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 415 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 416 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 417 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 418 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 419 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 424 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 425 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 426 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 431 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 432 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 433 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 434 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 435 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 440 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 441 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 442 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 443 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 444 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 445 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 446 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 447 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 448 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 449 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 450 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 451 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 452 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 453 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 454 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 455 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 456 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 457 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 458 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 459 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 460 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 461 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 462 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 463 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 464 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 465 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 466 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 467 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 472 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 473 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 474 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 475 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 476 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 477 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 478 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 479 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 480 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 485 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 486 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 487 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 488 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 489 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 490 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 491 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 496 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 497 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 498 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 499 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 500 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 501 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 502 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 503 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 504 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 505 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 506 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 507 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 508 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 509 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 510 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 511 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 512 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 513 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 514 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 515 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 516 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 517 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 518 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 519 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 520 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 521 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 522 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 523 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 524 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 525 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 526 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 527 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 528 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 529 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 530 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 531 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 532 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 533 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 534 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 535 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 536 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 537 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 538 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 539 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 540 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 541 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 542 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 543 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 544 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 545 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 546 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 547 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 548 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 549 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 550 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 551 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 552 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 553 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 554 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 555 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 556 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 557 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 558 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 559 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 560 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 561 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 562 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 563 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 564 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 565 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 566 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 567 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 568 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 569 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 570 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 571 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 572 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 573 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 574 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 575 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 576 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 577 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 578 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 579 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo188_s20.cif b/soup/screen/mmifs/denovo188_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..1f0ff3cde98047970a5f2fa06245474389c2649e --- /dev/null +++ b/soup/screen/mmifs/denovo188_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 14 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 15 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 16 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 17 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 18 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 23 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 24 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 25 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 26 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 31 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 32 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 33 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 34 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 35 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 36 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 37 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 42 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 43 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 48 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 53 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 54 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 55 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 56 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 57 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 62 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 63 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 64 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 65 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 66 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 71 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 72 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 73 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 74 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 75 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 80 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 81 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 82 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 87 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 88 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 93 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 94 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 99 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 100 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 101 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 102 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 103 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 104 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 105 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 106 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 107 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 108 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 109 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 110 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 115 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 116 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 117 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 122 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 123 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 124 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 129 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 130 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 131 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 136 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 137 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 138 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 143 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 144 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 145 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 146 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 147 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 152 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 153 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 154 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 159 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 160 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 161 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 162 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 163 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 164 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 165 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 166 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 167 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 172 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 173 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 174 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 175 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 176 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 181 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 182 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 183 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 184 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 189 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 190 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 191 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 192 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 193 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 194 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 195 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 196 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 197 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 198 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 199 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 200 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 201 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 202 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 203 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 204 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 205 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 206 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 207 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 212 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 213 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 214 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 215 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 216 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 217 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 218 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 219 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 220 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 221 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 222 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 223 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 224 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 225 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 226 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 227 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 228 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 229 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 230 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 231 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 232 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 233 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 234 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 235 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 236 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 237 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 238 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 239 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 240 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 241 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 242 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 243 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 244 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 245 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 246 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 247 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 248 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 249 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 250 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 251 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 252 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 253 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 254 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 255 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 256 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 257 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 258 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 259 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 260 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 261 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 262 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 263 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 264 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 265 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 266 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 267 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 268 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 269 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 270 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 271 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 272 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 273 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 274 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 275 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 280 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 281 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 282 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 283 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 284 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 289 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 294 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 295 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 296 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 297 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 298 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 299 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 300 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 301 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 302 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 307 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 308 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 309 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 310 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 311 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 312 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 313 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 314 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 315 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 316 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 317 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 322 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 323 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 324 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 325 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 326 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 327 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 328 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 329 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 330 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 335 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 336 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 337 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 342 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 343 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 344 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 345 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 346 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 347 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 348 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 349 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 354 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 355 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 356 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 361 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 362 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 363 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 364 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 365 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 366 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 367 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 368 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 369 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 370 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 375 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 376 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 377 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 378 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 379 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 380 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 381 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 382 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 383 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 384 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 385 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 386 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 387 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 388 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 389 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 390 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 391 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 392 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 397 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 398 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 399 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 400 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 401 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 402 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 403 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 404 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 409 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 410 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 411 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 412 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 413 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 414 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 415 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 416 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 417 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 418 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 419 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 420 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 421 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 422 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 423 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 424 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 425 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 426 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 427 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 428 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 429 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 430 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 431 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 432 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 433 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 434 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 439 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 440 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 441 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 442 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 447 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 448 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 449 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 450 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 451 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 452 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 453 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 454 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 455 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 456 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 457 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 458 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 459 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 460 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 461 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 462 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 467 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 468 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 469 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 470 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 471 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 472 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 473 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 474 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 475 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 476 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 477 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 478 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 479 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 480 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 481 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 482 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 483 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 484 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 485 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 486 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 487 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 488 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 489 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 490 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 491 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 492 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 497 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 498 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 499 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 500 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 501 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 502 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 503 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 504 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 505 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 506 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 507 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 508 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 509 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 510 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 511 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 512 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 513 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 514 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 515 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 516 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 517 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 518 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 519 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 520 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 521 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 522 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 523 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 524 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 525 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 526 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 527 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 528 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 529 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 530 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 531 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 532 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 533 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 534 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 535 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 536 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 537 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 538 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 539 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 540 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 541 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 542 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 543 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 552 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 553 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 554 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 555 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 556 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 561 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 562 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 563 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 564 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 565 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 566 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 567 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 568 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 569 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 570 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 571 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 572 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 573 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 574 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 575 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 576 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 577 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 578 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo189_s20.cif b/soup/screen/mmifs/denovo189_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d099948cef427251f75e916363b9a33b1343197d --- /dev/null +++ b/soup/screen/mmifs/denovo189_s20.cif @@ -0,0 +1,595 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 13 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 14 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 15 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 16 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 29 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 30 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 35 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 36 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 37 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 38 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 39 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 44 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 45 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 46 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 51 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 52 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 53 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 58 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 63 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 68 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 69 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 70 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 75 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 80 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 81 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 82 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 83 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 84 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 85 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 86 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 87 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 88 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 89 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 90 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 91 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 92 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 93 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 94 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 95 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 100 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 101 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 102 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 103 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 104 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 105 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 106 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 111 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 112 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 113 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 114 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 115 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 120 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 121 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 122 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 127 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 128 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 129 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 130 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 131 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 136 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 137 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 138 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 143 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 144 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 145 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 146 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 147 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 148 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 149 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 154 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 155 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 156 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 161 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 162 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 163 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 164 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 165 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 170 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 171 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 172 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 173 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 174 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 179 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 180 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 185 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 186 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 191 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 196 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 197 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 198 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 199 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 200 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 205 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 206 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 207 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 208 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 209 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 214 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 215 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 216 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 217 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 222 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 223 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 224 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 229 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 230 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 231 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 232 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 233 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 234 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 235 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 236 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 237 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 238 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 239 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 240 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 241 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 242 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 247 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 248 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 249 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 250 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 251 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 252 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 253 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 254 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 255 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 256 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 257 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 258 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 259 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 260 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 261 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 262 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 263 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 264 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 265 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 266 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 267 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 268 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 269 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 274 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 275 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 276 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 277 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 278 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 283 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 284 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 285 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 286 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 287 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 288 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 289 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 290 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 291 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 292 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 293 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 294 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 299 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 300 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 301 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 302 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 307 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 308 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 309 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 310 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 311 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 312 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 313 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 314 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 315 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 316 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 317 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 318 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 319 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 320 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 321 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 322 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 323 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 324 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 325 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 326 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 327 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 328 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 329 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 330 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 331 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 332 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 333 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 334 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 335 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 336 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 337 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 342 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 343 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 344 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 345 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 346 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 347 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 348 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 353 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 354 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 355 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 356 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 357 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 358 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 359 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 360 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 361 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 362 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 367 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 368 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 369 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 370 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 371 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 372 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 373 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 374 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 375 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 376 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 377 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 378 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 379 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 380 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 381 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 382 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 383 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 384 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 385 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 386 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 387 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 388 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 389 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 390 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 391 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 392 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 393 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 394 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 395 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 396 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 397 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 398 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 399 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 400 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 401 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 402 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 403 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 404 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 405 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 406 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 407 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 408 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 409 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 410 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 411 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 412 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 413 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 414 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 415 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 416 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 417 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 418 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 419 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 420 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 425 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 426 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 427 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 428 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 429 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 430 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 431 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 432 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 433 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 434 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 435 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 436 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 437 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 438 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 439 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 440 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 441 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 442 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 443 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 444 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 445 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 446 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 447 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 448 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 449 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 450 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 451 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 452 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 453 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 454 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 455 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 456 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 457 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 458 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 459 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 460 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 461 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 462 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 467 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 468 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 469 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 470 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 471 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 472 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 473 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 474 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 475 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 476 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 477 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 478 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 479 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 480 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 485 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 486 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 487 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 488 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 489 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 490 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 491 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 492 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 493 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 494 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 495 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 496 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 497 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 498 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 499 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 500 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 501 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 502 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 507 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 508 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 509 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 510 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 511 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 512 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 513 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 518 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 519 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 524 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 525 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 530 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 531 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 532 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 533 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 534 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 535 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 536 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 541 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 542 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 543 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 544 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 545 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 546 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 547 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 548 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 549 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 550 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 551 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 556 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 561 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 562 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 563 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 564 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 569 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 570 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 571 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 572 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 573 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 578 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 579 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo18_s20.cif b/soup/screen/mmifs/denovo18_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..55e4547407298bd96339dacef3f77c3908516746 --- /dev/null +++ b/soup/screen/mmifs/denovo18_s20.cif @@ -0,0 +1,631 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 17 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 18 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 23 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 28 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 29 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 30 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 31 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 36 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 37 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 50 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 51 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 52 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 53 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 54 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 59 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 60 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 61 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 66 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 67 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 68 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 73 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 74 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 75 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 80 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 81 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 82 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 87 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 88 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 89 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 90 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 91 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 92 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 93 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 98 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 99 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 100 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 101 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 102 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 107 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 108 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 113 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 114 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 115 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 120 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 121 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 126 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 127 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 128 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 129 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 130 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 131 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 132 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 137 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 138 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 143 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 144 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 145 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 146 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 147 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 152 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 153 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 154 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 155 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 156 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 157 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 158 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 163 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 164 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 165 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 166 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 167 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 168 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 169 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 174 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 175 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 176 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 177 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 178 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 179 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 180 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 181 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 182 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 183 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 184 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 185 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 186 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 187 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 188 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 189 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 190 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 191 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 192 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 193 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 194 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 195 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 196 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 197 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 198 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 199 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 200 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 201 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 202 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 203 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 204 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 205 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 206 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 207 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 208 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 209 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 210 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 211 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 212 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 213 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 214 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 215 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 216 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 217 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 218 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 219 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 220 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 221 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 222 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 223 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 224 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 225 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 226 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 227 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 228 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 229 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 234 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 235 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 236 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 237 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 238 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 239 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 240 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 241 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 242 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 243 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 244 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 245 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 246 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 247 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 248 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 249 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 250 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 251 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 252 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 253 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 254 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 255 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 256 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 257 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 258 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 259 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 260 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 261 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 262 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 263 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 264 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 265 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 266 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 267 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 268 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 269 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 270 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 271 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 272 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 273 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 274 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 275 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 276 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 277 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 278 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 279 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 280 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 281 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 282 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 283 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 284 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 285 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 286 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 287 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 288 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 289 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 290 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 291 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 292 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 293 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 294 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 295 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 296 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 297 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 298 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 299 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 300 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 301 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 302 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 303 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 304 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 305 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 306 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 307 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 308 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 309 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 310 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 311 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 312 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 313 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 314 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 315 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 316 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 317 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 318 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 319 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 320 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 321 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 322 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 323 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 328 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 329 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 330 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 335 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 336 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 337 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 342 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 343 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 344 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 349 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 350 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 351 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 352 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 353 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 358 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 359 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 360 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 361 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 362 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 363 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 364 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 365 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 366 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 367 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 368 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 369 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 370 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 371 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 372 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 373 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 374 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 375 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 376 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 377 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 378 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 379 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 380 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 381 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 382 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 383 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 384 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 385 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 386 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 387 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 388 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 389 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 390 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 391 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 392 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 393 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 394 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 395 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 396 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 397 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 398 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 399 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 400 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 401 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 402 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 403 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 404 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 405 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 406 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 407 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 408 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 409 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 410 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 411 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 412 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 413 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 414 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 415 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 416 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 417 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 418 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 419 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 420 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 421 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 422 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 423 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 424 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 425 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 426 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 427 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 428 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 429 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 430 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 431 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 432 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 433 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 434 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 435 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 436 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 437 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 438 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 439 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 440 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 441 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 442 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 443 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 444 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 445 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 446 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 447 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 448 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 449 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 450 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 451 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 452 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 453 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 454 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 455 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 456 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 457 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 458 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 459 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 460 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 461 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 462 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 463 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 464 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 465 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 466 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 467 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 468 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 469 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 470 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 471 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 472 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 473 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 474 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 475 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 476 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 477 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 478 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 479 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 480 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 481 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 482 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 483 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 484 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 485 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 486 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 487 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 488 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 489 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 490 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 491 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 492 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 493 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 494 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 495 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 496 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 497 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 498 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 499 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 500 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 501 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 502 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 503 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 504 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 505 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 506 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 507 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 508 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 509 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 510 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 511 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 512 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 513 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 514 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 515 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 516 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 517 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 518 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 519 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 520 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 521 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 522 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 523 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 524 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 525 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 526 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 527 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 528 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 529 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 530 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 531 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 532 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 533 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 534 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 535 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 536 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 537 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 538 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 539 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 540 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 541 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 542 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 543 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 544 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 545 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 546 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 547 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 548 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 549 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 550 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 551 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 552 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 553 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 554 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 555 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 556 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 557 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 558 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 559 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 560 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 561 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 562 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 563 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 564 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 565 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 566 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 567 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 568 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 569 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 570 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 571 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 572 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 573 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 574 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 575 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 576 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 577 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 578 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 579 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 580 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 581 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 582 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 583 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 584 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 585 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 586 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 587 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 588 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 589 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 590 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 591 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 592 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 593 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 594 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 595 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 596 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 597 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 598 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 599 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 600 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 601 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 602 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 603 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 604 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 605 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 606 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 607 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 608 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 609 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 610 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 611 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 612 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 613 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 614 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 615 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo190_s20.cif b/soup/screen/mmifs/denovo190_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..453ad6127c55c4db4a62365e678897bcf8ddf048 --- /dev/null +++ b/soup/screen/mmifs/denovo190_s20.cif @@ -0,0 +1,647 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 11 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 12 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 17 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 18 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 19 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 20 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 25 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 26 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 27 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 32 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 33 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 34 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 35 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 36 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 41 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 42 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 43 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 44 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 45 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 50 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 51 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 52 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 53 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 54 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 55 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 56 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 61 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 62 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 63 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 64 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 65 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 66 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 67 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 68 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 69 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 70 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 71 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 72 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 73 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 74 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 79 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 80 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 81 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 86 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 87 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 88 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 89 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 90 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 95 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 96 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 97 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 98 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 99 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 104 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 105 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 106 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 107 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 108 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 109 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 110 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 111 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 112 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 113 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 114 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 115 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 116 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 117 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 118 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 119 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 120 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 121 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 122 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 123 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 124 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 125 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 126 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 127 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 128 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 129 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 130 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 131 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 132 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 133 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 134 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 135 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 136 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 137 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 138 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 139 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 140 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 141 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 142 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 143 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 144 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 145 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 146 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 147 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 148 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 149 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 150 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 151 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 152 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 153 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 154 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 155 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 156 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 157 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 158 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 159 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 160 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 161 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 162 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 163 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 164 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 165 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 166 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 167 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 168 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 169 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 170 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 171 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 172 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 173 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 174 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 175 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 176 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 177 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 178 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 179 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 180 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 181 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 182 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 183 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 184 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 185 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 186 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 187 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 188 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 189 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 190 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 191 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 192 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 193 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 194 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 195 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 196 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 197 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 198 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 199 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 200 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 201 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 202 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 203 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 204 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 205 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 206 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 207 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 208 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 209 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 210 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 211 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 212 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 213 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 214 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 215 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 216 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 217 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 218 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 219 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 220 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 221 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 222 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 223 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 224 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 225 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 226 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 227 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 228 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 229 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 230 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 231 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 232 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 233 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 234 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 235 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 236 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 237 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 238 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 239 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 240 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 241 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 242 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 243 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 244 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 245 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 246 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 247 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 248 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 249 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 250 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 251 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 252 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 253 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 254 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 255 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 256 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 257 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 258 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 259 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 260 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 261 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 262 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 263 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 264 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 265 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 266 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 267 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 268 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 269 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 270 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 271 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 272 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 273 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 274 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 275 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 276 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 277 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 278 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 279 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 280 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 281 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 282 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 283 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 284 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 285 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 286 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 287 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 288 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 289 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 290 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 291 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 292 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 293 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 294 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 295 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 296 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 297 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 298 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 299 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 300 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 301 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 302 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 303 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 304 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 305 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 306 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 307 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 308 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 309 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 310 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 311 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 312 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 313 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 314 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 315 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 316 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 317 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 318 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 319 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 320 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 321 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 322 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 323 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 324 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 325 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 326 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 327 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 328 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 329 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 330 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 331 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 332 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 333 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 334 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 335 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 336 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 337 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 338 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 339 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 340 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 341 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 342 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 343 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 344 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 345 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 346 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 347 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 348 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 349 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 350 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 351 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 352 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 353 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 354 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 355 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 356 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 357 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 358 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 359 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 360 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 361 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 362 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 363 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 364 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 365 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 366 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 367 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 368 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 369 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 370 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 371 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 372 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 373 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 374 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 375 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 376 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 377 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 378 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 379 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 380 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 381 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 382 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 383 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 384 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 385 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 386 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 387 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 388 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 389 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 390 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 391 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 392 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 393 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 394 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 395 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 396 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 397 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 398 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 399 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 400 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 401 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 402 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 403 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 404 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 405 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 406 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 407 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 408 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 409 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 410 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 411 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 412 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 413 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 414 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 415 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 416 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 417 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 418 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 419 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 420 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 421 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 422 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 423 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 424 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 425 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 426 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 427 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 428 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 429 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 430 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 431 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 432 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 433 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 434 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 435 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 436 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 437 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 438 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 439 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 440 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 441 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 442 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 443 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 444 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 445 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 446 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 447 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 448 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 449 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 450 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 451 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 452 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 453 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 454 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 455 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 456 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 457 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 458 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 459 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 460 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 461 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 462 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 463 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 464 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 465 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 466 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 467 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 468 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 469 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 470 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 471 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 472 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 473 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 474 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 475 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 476 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 477 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 478 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 479 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 480 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 481 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 482 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 483 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 484 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 485 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 486 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 487 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 488 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 489 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 490 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 491 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 492 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 493 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 494 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 495 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 496 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 497 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 498 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 499 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 500 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 501 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 502 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 503 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 504 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 505 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 506 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 507 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 508 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 509 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 510 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 511 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 512 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 513 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 514 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 515 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 516 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 517 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 518 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 519 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 520 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 521 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 522 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 523 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 524 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 525 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 526 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 527 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 528 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 529 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 530 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 531 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 532 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 533 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 534 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 535 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 536 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 537 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 538 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 539 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 540 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 541 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 542 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 543 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 544 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 545 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 546 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 547 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 548 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 549 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 550 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 551 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 552 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 553 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 554 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 555 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 556 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 557 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 558 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 559 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 560 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 561 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 562 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 563 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 564 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 565 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 566 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 567 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 568 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 569 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 570 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 571 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 572 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 573 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 574 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 575 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 576 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 577 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 578 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 579 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 580 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 581 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 582 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 583 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 584 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 585 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 586 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 587 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 588 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 589 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 590 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 591 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 592 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 593 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 594 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 595 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 596 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 597 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 598 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 599 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 600 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 601 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 602 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 603 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 604 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 605 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 606 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 607 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 608 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 609 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 610 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 611 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 612 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 613 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 614 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 615 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 616 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 617 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 618 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 619 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 620 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 621 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 622 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 623 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 624 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 625 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 626 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 627 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 628 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 629 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 630 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 631 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo191_s20.cif b/soup/screen/mmifs/denovo191_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..59c7e23bc9b5e272cad15902fdf3b695111aca50 --- /dev/null +++ b/soup/screen/mmifs/denovo191_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 27 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 28 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 29 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 30 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 31 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 36 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 37 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 38 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 43 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 44 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 45 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 50 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 51 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 52 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 57 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 58 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 59 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 60 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 65 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 66 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 67 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 72 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 73 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 74 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 75 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 80 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 81 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 86 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 87 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 88 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 89 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 90 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 95 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 96 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 101 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 102 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 103 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 108 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 109 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 110 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 115 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 120 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 121 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 126 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 127 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 128 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 133 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 134 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 135 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 136 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 141 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 142 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 143 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 148 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 149 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 150 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 151 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 152 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 153 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 154 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 155 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 156 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 157 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 158 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 159 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 164 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 165 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 166 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 167 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 168 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 169 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 170 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 171 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 172 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 173 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 174 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 175 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 176 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 177 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 178 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 179 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 184 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 185 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 186 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 187 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 188 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 197 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 198 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 199 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 200 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 205 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 206 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 207 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 208 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 209 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 210 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 211 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 212 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 213 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 214 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 215 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 216 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 217 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 218 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 223 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 224 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 225 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 226 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 227 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 232 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 233 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 234 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 239 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 240 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 241 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 242 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 247 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 252 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 253 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 254 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 259 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 260 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 265 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 266 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 267 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 268 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 269 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 270 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 271 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 272 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 273 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 274 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 275 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 276 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 277 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 278 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 279 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 280 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 281 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 282 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 283 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 284 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 285 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 286 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 287 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 288 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 289 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 290 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 291 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 292 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 293 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 294 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 295 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 296 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 297 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 298 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 299 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 304 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 305 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 306 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 307 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 308 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 309 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 310 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 311 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 312 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 313 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 314 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 315 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 316 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 317 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 318 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 319 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 320 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 321 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 322 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 323 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 324 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 325 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 326 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 327 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 328 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 329 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 330 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 331 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 336 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 337 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 338 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 339 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 340 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 341 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 342 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 343 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 344 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 345 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 346 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 347 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 348 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 349 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 350 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 351 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 352 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 353 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 354 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 355 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 356 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 357 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 358 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 359 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 360 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 361 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 362 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 363 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 368 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 369 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 370 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 375 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 376 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 377 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 378 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 379 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 380 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 381 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 382 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 383 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 384 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 385 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 386 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 387 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 388 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 389 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 390 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 391 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 392 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 393 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 394 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 395 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 396 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 397 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 398 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 399 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 400 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 401 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 402 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 403 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 404 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 405 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 406 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 407 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 408 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 409 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 410 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 411 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 412 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 413 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 414 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 415 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 416 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 417 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 418 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 419 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 424 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 425 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 426 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 427 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 428 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 429 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 430 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 431 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 432 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 433 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 434 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 435 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 436 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 437 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 442 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 443 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 444 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 445 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 446 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 447 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 448 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 449 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 450 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 451 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 452 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 453 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 454 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 455 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 456 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 457 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 458 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 463 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 464 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 465 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 466 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 467 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 468 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 469 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 470 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 471 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 472 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 473 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 474 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 475 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 476 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 481 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 482 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 483 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 488 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 489 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 490 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 491 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 492 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 493 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 494 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 495 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 496 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 497 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 498 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 499 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 500 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 501 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 502 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 503 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 504 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 505 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 506 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 507 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 508 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 509 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 510 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 511 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 512 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 513 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 514 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 515 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 516 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 517 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 522 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 523 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 524 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 525 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 526 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 527 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 528 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 529 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 530 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 531 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 532 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 533 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 534 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 535 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 536 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 537 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 538 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 539 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 540 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 541 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 542 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 543 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 544 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 545 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 546 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 547 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 548 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 549 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 550 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 551 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 556 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 557 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 558 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 559 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 560 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 561 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 562 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 567 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 568 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 569 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 570 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 575 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 576 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 577 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo192_s20.cif b/soup/screen/mmifs/denovo192_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..76879823a17941eefcaf0afe523ba126f9e025bd --- /dev/null +++ b/soup/screen/mmifs/denovo192_s20.cif @@ -0,0 +1,596 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 18 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 19 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 20 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 21 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 26 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 27 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 36 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 37 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 38 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 43 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 44 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 49 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 50 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 51 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 52 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 53 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 58 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 59 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 60 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 61 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 62 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 63 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 64 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 69 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 70 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 71 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 72 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 73 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 78 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 79 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 80 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 85 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 86 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 87 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 88 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 93 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 94 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 99 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 100 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 101 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 106 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 107 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 108 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 109 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 118 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 119 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 120 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 125 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 126 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 127 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 132 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 133 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 134 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 139 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 140 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 141 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 142 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 143 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 148 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 149 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 150 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 155 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 156 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 161 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 162 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 163 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 168 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 169 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 170 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 171 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 172 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 173 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 174 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 175 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 176 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 177 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 178 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 179 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 180 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 181 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 186 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 187 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 188 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 189 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 190 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 191 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 192 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 193 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 194 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 195 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 196 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 197 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 198 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 199 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 200 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 201 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 202 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 203 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 204 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 205 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 206 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 207 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 208 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 209 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 210 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 211 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 216 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 217 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 222 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 223 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 224 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 225 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 226 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 227 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 228 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 229 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 230 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 231 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 232 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 233 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 234 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 239 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 240 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 241 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 242 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 243 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 244 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 245 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 246 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 247 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 248 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 249 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 250 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 251 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 252 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 257 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 258 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 259 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 260 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 261 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 266 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 267 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 268 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 269 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 270 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 275 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 276 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 277 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 278 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 279 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 284 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 289 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 290 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 291 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 292 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 301 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 302 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 303 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 304 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 309 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 310 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 311 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 312 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 313 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 314 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 315 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 320 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 321 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 322 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 327 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 328 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 329 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 330 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 331 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 332 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 333 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 334 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 335 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 340 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 341 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 342 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 343 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 344 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 349 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 350 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 351 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 352 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 353 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 354 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 355 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 356 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 357 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 362 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 363 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 364 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 369 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 370 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 371 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 372 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 373 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 374 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 375 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 376 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 377 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 378 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 379 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 380 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 385 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 386 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 387 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 388 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 393 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 394 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 399 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 400 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 401 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 406 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 407 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 408 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 409 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 410 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 411 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 412 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 413 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 414 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 415 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 416 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 417 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 418 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 419 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 420 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 421 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 422 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 427 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 428 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 429 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 430 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 431 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 436 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 437 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 438 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 439 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 440 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 441 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 442 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 447 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 448 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 449 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 450 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 455 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 456 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 457 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 462 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 467 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 468 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 473 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 474 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 475 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 480 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 481 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 482 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 483 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 484 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 485 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 486 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 487 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 488 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 489 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 490 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 491 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 492 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 493 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 494 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 495 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 496 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 497 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 498 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 499 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 500 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 501 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 502 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 507 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 508 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 509 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 510 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 511 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 512 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 513 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 514 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 515 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 516 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 517 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 518 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 523 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 524 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 525 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 530 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 531 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 532 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 533 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 534 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 539 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 540 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 541 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 542 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 543 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 544 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 545 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 546 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 547 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 548 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 549 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 550 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 551 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 552 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 553 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 554 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 555 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 556 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 557 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 558 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 559 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 560 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 561 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 562 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 563 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 564 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 565 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 566 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 567 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 568 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 569 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 570 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 571 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 572 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 573 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 574 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 579 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 580 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo193_s20.cif b/soup/screen/mmifs/denovo193_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e3675223b9dd442f8f6241f9fe29a5e75aafa6b9 --- /dev/null +++ b/soup/screen/mmifs/denovo193_s20.cif @@ -0,0 +1,579 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 12 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 13 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 14 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 15 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 16 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 17 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 18 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 23 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 24 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 25 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 26 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 31 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 32 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 33 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 38 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 39 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 40 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 49 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 50 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 51 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 56 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 57 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 58 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 63 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 64 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 65 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 70 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 71 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 72 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 73 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 78 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 79 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 80 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 81 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 82 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 87 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 88 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 89 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 90 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 91 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 96 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 97 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 98 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 99 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 100 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 105 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 106 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 107 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 108 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 109 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 110 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 111 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 116 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 117 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 118 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 119 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 120 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 125 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 126 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 127 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 128 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 129 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 130 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 131 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 132 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 133 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 134 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 135 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 136 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 137 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 142 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 143 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 144 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 145 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 146 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 147 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 148 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 149 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 150 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 151 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 152 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 153 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 154 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 155 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 156 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 157 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 158 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 159 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 160 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 161 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 162 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 163 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 164 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 173 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 174 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 179 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 180 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 185 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 186 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 187 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 188 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 189 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 190 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 191 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 192 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 193 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 198 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 199 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 200 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 201 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 202 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 207 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 208 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 217 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 218 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 219 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 220 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 221 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 222 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 223 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 224 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 225 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 226 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 227 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 228 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 233 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 234 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 235 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 240 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 241 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 242 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 251 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 252 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 253 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 258 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 259 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 260 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 261 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 266 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 267 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 272 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 273 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 278 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 279 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 280 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 281 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 282 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 283 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 284 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 285 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 286 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 287 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 288 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 289 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 294 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 295 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 296 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 297 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 298 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 299 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 300 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 301 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 302 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 303 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 308 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 309 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 310 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 311 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 316 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 317 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 318 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 319 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 320 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 329 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 330 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 331 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 332 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 333 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 334 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 335 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 340 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 341 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 342 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 343 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 344 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 345 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 346 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 347 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 348 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 349 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 350 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 351 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 352 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 353 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 354 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 355 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 356 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 357 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 358 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 359 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 360 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 361 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 362 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 363 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 364 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 365 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 366 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 367 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 368 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 369 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 370 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 371 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 372 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 373 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 374 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 375 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 376 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 377 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 378 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 379 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 380 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 381 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 382 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 383 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 384 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 385 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 386 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 387 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 388 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 389 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 390 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 391 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 392 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 393 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 394 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 395 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 396 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 397 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 398 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 399 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 400 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 401 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 402 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 407 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 408 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 409 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 410 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 411 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 412 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 413 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 414 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 415 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 416 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 417 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 418 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 419 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 420 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 421 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 422 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 423 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 424 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 425 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 426 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 427 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 428 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 429 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 430 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 431 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 432 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 433 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 434 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 435 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 436 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 437 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 438 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 439 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 440 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 441 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 442 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 443 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 444 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 445 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 446 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 451 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 452 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 453 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 454 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 455 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 456 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 457 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 458 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 459 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 460 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 461 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 462 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 463 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 464 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 465 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 466 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 467 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 468 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 469 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 470 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 471 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 472 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 473 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 474 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 475 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 476 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 477 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 478 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 479 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 480 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 481 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 482 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 483 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 488 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 489 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 490 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 491 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 492 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 493 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 494 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 495 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 496 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 497 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 498 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 503 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 504 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 505 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 506 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 507 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 512 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 517 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 518 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 519 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 524 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 525 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 526 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 527 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 528 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 533 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 534 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 535 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 536 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 537 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 538 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 539 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 540 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 541 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 542 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 543 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 544 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 545 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 546 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 547 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 548 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 549 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 550 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 551 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 552 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 553 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 554 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 555 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 556 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 557 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 562 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 563 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo194_s20.cif b/soup/screen/mmifs/denovo194_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..bfa65a182d1f96456f5e6d66027595f5b7a515af --- /dev/null +++ b/soup/screen/mmifs/denovo194_s20.cif @@ -0,0 +1,608 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 17 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 18 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 19 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 20 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 21 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 26 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 27 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 28 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 29 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 30 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 31 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 32 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 33 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 34 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 35 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 36 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 37 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 42 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 43 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 44 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 45 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 46 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 47 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 48 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 49 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 50 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 51 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 56 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 57 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 58 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 63 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 64 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 65 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 66 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 67 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 68 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 69 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 70 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 71 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 72 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 73 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 74 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 79 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 80 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 89 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 90 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 91 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 96 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 97 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 98 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 103 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 104 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 105 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 106 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 111 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 112 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 113 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 114 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 119 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 120 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 125 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 126 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 127 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 132 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 133 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 134 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 135 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 136 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 141 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 142 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 143 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 148 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 149 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 150 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 151 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 152 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 157 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 158 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 159 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 160 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 161 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 162 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 163 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 164 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 165 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 166 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 167 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 172 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 173 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 174 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 179 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 180 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 181 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 182 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 183 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 192 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 193 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 194 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 195 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 196 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 197 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 198 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 199 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 200 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 201 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 202 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 203 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 204 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 205 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 206 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 207 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 208 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 209 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 210 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 211 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 212 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 213 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 214 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 215 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 216 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 217 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 218 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 219 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 220 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 221 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 222 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 223 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 224 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 225 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 226 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 227 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 232 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 233 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 234 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 239 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 240 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 245 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 246 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 247 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 248 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 249 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 254 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 255 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 256 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 257 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 258 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 259 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 260 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 261 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 262 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 263 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 264 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 265 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 266 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 267 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 268 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 269 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 270 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 271 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 272 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 273 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 274 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 279 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 280 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 281 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 286 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 287 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 288 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 289 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 290 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 291 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 292 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 293 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 294 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 295 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 296 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 297 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 298 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 299 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 300 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 301 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 302 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 303 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 304 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 305 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 306 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 307 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 308 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 309 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 310 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 311 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 312 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 317 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 318 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 319 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 320 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 321 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 326 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 327 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 328 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 329 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 330 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 331 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 332 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 333 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 334 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 335 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 336 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 337 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 338 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 339 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 340 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 341 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 342 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 343 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 344 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 345 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 346 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 347 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 348 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 349 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 350 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 355 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 356 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 357 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 362 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 363 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 364 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 365 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 366 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 367 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 368 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 369 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 370 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 371 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 372 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 373 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 374 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 379 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 380 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 381 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 382 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 383 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 384 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 385 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 386 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 387 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 388 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 389 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 390 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 391 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 392 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 393 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 394 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 395 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 396 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 397 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 398 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 399 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 404 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 409 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 410 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 411 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 412 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 413 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 414 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 415 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 416 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 417 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 418 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 419 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 424 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 429 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 430 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 431 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 432 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 433 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 434 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 435 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 436 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 437 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 438 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 439 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 440 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 441 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 442 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 447 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 448 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 449 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 450 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 455 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 456 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 457 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 458 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 459 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 460 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 461 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 462 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 463 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 464 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 465 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 466 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 471 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 472 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 473 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 478 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 479 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 480 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 481 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 482 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 483 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 484 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 489 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 490 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 491 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 496 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 497 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 498 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 503 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 504 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 505 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 506 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 507 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 508 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 509 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 510 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 511 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 512 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 513 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 514 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 515 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 516 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 517 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 518 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 519 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 520 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 521 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 522 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 523 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 524 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 525 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 530 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 531 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 532 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 533 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 534 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 539 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 540 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 541 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 542 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 543 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 544 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 545 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 546 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 547 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 548 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 549 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 550 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 551 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 552 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 553 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 554 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 555 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 556 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 557 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 558 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 559 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 560 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 561 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 562 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 563 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 564 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 565 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 566 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 567 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 568 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 569 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 570 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 571 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 572 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 573 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 574 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 575 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 576 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 577 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 578 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 579 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 580 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 581 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 582 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 583 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 584 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 585 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 589 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 590 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 591 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 592 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo195_s20.cif b/soup/screen/mmifs/denovo195_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..96c4523ab1a2e69b74b96d06991430ccced9f10d --- /dev/null +++ b/soup/screen/mmifs/denovo195_s20.cif @@ -0,0 +1,635 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 17 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 18 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 19 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 20 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 21 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 26 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 31 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 32 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 33 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 34 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 35 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 36 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 37 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 42 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 43 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 44 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 45 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 46 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 47 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 48 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 49 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 50 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 51 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 56 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 61 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 62 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 63 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 64 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 65 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 66 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 67 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 68 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 69 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 70 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 71 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 72 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 73 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 74 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 79 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 80 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 81 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 86 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 87 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 88 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 89 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 90 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 95 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 96 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 97 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 98 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 99 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 100 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 101 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 102 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 103 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 104 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 105 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 106 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 107 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 112 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 113 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 114 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 115 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 116 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 117 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 118 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 119 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 120 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 121 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 122 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 123 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 124 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 125 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 126 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 127 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 128 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 129 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 130 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 131 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 132 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 133 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 134 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 135 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 136 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 137 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 138 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 139 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 140 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 141 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 142 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 143 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 144 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 145 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 146 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 147 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 148 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 149 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 150 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 151 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 152 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 153 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 154 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 155 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 156 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 157 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 158 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 159 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 160 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 161 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 162 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 163 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 164 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 165 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 166 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 167 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 168 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 169 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 174 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 175 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 176 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 181 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 182 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 183 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 184 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 185 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 186 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 187 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 188 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 189 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 190 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 191 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 192 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 193 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 194 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 195 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 196 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 197 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 198 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 207 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 208 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 209 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 214 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 215 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 216 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 225 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 226 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 227 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 228 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 229 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 230 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 231 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 232 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 233 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 234 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 239 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 240 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 241 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 242 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 243 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 244 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 245 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 246 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 247 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 248 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 249 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 250 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 251 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 252 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 253 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 254 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 255 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 256 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 257 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 258 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 259 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 260 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 261 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 266 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 267 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 268 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 269 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 270 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 275 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 280 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 281 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 282 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 283 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 284 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 285 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 286 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 287 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 288 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 289 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 290 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 291 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 292 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 293 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 294 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 295 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 296 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 297 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 298 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 303 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 304 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 305 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 306 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 307 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 308 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 309 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 314 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 315 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 316 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 317 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 318 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 319 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 320 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 321 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 322 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 323 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 324 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 325 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 326 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 327 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 328 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 329 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 330 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 331 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 332 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 333 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 334 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 335 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 336 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 337 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 338 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 339 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 340 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 341 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 342 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 343 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 344 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 345 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 346 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 347 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 348 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 349 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 350 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 351 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 352 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 353 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 354 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 355 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 356 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 357 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 358 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 359 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 360 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 361 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 362 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 363 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 364 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 365 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 366 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 367 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 368 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 369 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 370 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 371 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 372 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 373 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 374 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 375 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 376 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 377 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 378 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 379 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 380 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 381 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 382 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 383 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 384 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 385 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 386 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 387 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 388 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 389 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 390 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 391 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 392 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 393 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 394 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 395 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 396 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 397 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 398 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 399 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 400 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 401 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 402 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 403 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 404 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 405 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 406 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 407 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 408 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 409 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 410 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 411 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 412 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 413 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 414 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 415 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 416 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 417 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 418 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 419 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 420 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 421 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 422 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 423 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 424 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 425 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 426 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 427 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 428 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 429 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 430 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 431 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 432 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 433 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 434 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 435 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 436 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 437 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 438 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 439 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 440 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 441 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 442 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 443 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 444 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 445 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 446 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 447 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 448 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 449 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 450 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 451 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 452 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 453 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 454 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 455 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 456 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 457 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 458 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 459 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 460 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 461 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 462 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 463 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 464 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 465 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 466 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 467 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 468 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 469 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 470 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 471 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 472 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 473 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 474 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 475 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 476 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 477 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 478 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 479 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 480 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 481 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 482 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 483 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 484 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 485 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 486 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 487 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 488 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 489 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 490 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 491 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 492 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 493 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 494 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 495 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 496 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 497 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 498 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 499 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 500 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 501 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 502 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 503 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 504 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 505 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 506 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 507 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 508 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 509 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 510 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 511 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 512 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 513 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 514 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 515 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 516 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 517 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 518 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 519 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 520 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 521 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 522 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 523 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 524 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 525 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 526 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 527 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 528 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 529 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 530 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 531 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 532 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 533 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 534 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 535 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 536 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 537 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 538 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 539 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 540 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 541 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 542 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 543 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 544 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 545 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 546 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 547 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 548 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 549 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 550 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 551 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 552 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 553 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 554 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 555 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 556 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 557 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 558 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 559 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 560 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 561 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 562 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 563 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 564 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 565 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 566 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 567 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 568 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 569 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 570 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 571 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 572 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 573 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 574 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 575 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 576 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 577 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 578 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 579 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 580 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 581 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 582 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 583 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 584 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 585 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 586 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 587 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 588 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 589 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 590 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 591 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 592 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 593 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 594 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 595 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 596 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 597 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 598 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 599 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 600 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 601 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 602 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 603 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 604 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 605 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 606 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 607 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 608 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 609 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 610 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 611 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 612 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 613 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 614 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 615 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 616 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 617 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 618 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 619 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo196_s20.cif b/soup/screen/mmifs/denovo196_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3e8d2b92371a66ae3baa247a4941bb9f236f4810 --- /dev/null +++ b/soup/screen/mmifs/denovo196_s20.cif @@ -0,0 +1,573 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 28 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 29 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 30 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 35 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 36 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 41 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 42 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 43 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 48 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 49 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 50 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 55 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 56 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 57 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 62 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 63 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 64 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 65 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 70 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 71 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 72 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 77 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 78 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 79 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 80 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 81 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 86 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 87 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 88 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 97 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 98 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 99 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 100 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 101 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 106 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 107 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 108 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 109 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 114 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 115 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 116 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 117 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 118 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 123 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 124 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 125 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 126 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 127 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 132 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 133 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 134 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 139 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 140 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 141 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 142 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 147 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 148 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 149 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 154 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 155 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 156 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 161 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 162 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 163 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 164 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 165 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 170 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 171 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 172 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 177 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 178 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 179 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 184 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 185 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 186 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 191 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 192 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 193 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 198 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 199 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 200 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 201 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 202 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 207 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 212 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 217 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 218 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 219 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 220 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 221 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 226 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 227 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 232 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 233 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 234 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 239 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 240 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 241 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 246 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 247 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 248 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 257 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 258 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 259 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 264 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 265 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 266 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 271 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 272 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 273 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 278 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 283 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 284 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 285 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 286 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 287 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 288 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 289 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 290 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 291 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 292 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 293 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 294 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 295 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 296 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 297 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 298 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 299 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 300 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 301 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 302 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 303 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 304 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 305 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 306 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 307 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 308 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 309 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 310 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 311 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 312 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 313 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 314 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 315 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 316 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 317 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 318 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 319 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 320 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 321 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 322 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 323 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 324 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 325 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 326 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 327 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 328 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 329 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 330 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 331 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 332 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 333 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 334 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 335 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 336 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 337 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 338 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 339 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 340 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 341 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 342 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 343 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 344 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 345 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 346 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 347 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 348 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 349 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 350 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 351 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 352 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 353 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 354 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 355 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 356 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 357 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 358 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 359 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 360 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 361 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 362 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 363 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 364 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 365 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 366 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 367 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 368 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 369 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 370 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 371 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 372 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 373 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 374 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 375 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 376 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 377 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 378 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 379 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 380 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 381 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 382 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 383 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 384 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 385 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 386 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 387 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 388 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 389 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 390 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 391 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 392 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 393 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 394 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 395 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 396 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 397 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 398 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 399 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 400 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 401 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 402 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 403 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 404 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 405 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 406 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 407 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 408 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 409 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 410 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 411 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 412 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 413 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 414 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 415 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 416 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 417 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 418 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 419 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 420 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 421 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 422 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 423 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 424 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 425 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 426 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 427 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 428 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 429 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 430 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 431 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 432 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 433 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 434 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 435 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 436 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 437 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 438 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 439 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 440 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 441 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 442 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 443 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 444 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 445 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 446 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 447 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 448 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 449 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 450 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 451 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 452 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 453 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 454 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 455 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 456 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 457 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 458 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 459 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 460 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 461 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 462 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 463 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 464 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 465 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 466 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 467 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 468 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 469 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 470 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 471 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 472 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 473 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 474 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 475 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 476 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 477 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 478 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 479 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 480 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 481 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 482 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 483 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 484 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 485 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 486 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 487 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 488 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 489 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 490 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 491 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 492 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 493 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 494 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 495 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 496 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 497 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 498 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 499 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 500 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 501 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 502 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 503 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 504 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 505 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 506 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 507 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 508 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 509 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 510 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 511 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 512 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 513 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 514 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 515 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 516 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 517 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 518 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 519 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 520 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 521 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 522 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 523 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 524 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 525 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 526 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 527 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 528 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 529 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 530 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 531 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 532 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 533 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 534 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 535 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 536 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 537 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 538 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 539 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 540 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 541 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 542 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 543 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 544 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 545 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 546 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 547 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 548 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 549 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 550 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 551 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 552 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 553 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 554 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 555 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 556 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 557 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo197_s20.cif b/soup/screen/mmifs/denovo197_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..59890944d19ee7565f6329923ee0af7d09495d8e --- /dev/null +++ b/soup/screen/mmifs/denovo197_s20.cif @@ -0,0 +1,568 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 11 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 12 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 17 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 18 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 19 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 24 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 25 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 26 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 27 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 28 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 29 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 30 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 31 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 32 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 37 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 38 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 39 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 40 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 41 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 42 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 43 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 44 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 45 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 46 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 51 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 52 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 53 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 54 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 55 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 56 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 57 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 62 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 63 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 64 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 65 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 66 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 71 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 72 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 73 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 78 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 79 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 80 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 81 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 82 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 87 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 92 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 93 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 94 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 95 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 100 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 101 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 102 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 103 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 104 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 105 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 106 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 111 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 112 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 113 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 118 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 119 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 120 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 121 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 122 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 127 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 132 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 133 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 134 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 139 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 140 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 141 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 150 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 151 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 152 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 153 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 154 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 159 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 160 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 165 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 166 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 167 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 168 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 169 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 170 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 171 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 172 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 173 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 174 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 175 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 176 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 181 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 186 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 187 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 188 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 189 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 198 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 199 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 200 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 201 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 206 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 207 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 208 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 209 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 210 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 211 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 212 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 221 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 222 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 223 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 228 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 229 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 230 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 231 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 232 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 233 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 234 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 235 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 236 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 237 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 238 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 239 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 240 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 241 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 242 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 243 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 244 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 245 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 246 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 247 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 248 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 249 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 250 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 251 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 252 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 253 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 254 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 255 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 256 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 257 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 258 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 259 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 260 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 261 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 262 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 263 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 264 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 265 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 266 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 267 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 268 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 269 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 270 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 271 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 272 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 273 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 274 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 275 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 276 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 277 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 278 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 279 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 280 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 281 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 282 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 283 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 284 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 285 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 286 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 287 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 288 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 289 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 290 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 291 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 292 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 293 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 294 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 295 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 296 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 297 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 298 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 299 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 300 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 301 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 302 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 303 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 304 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 305 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 306 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 307 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 308 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 309 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 310 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 311 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 312 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 313 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 314 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 315 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 316 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 317 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 318 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 319 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 320 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 321 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 322 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 323 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 324 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 325 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 326 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 327 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 328 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 329 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 330 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 331 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 332 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 333 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 334 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 335 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 336 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 337 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 338 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 339 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 340 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 341 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 342 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 343 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 344 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 345 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 346 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 347 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 348 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 349 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 350 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 351 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 352 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 353 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 354 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 355 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 356 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 357 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 358 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 359 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 360 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 361 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 362 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 363 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 364 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 365 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 366 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 367 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 368 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 369 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 370 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 371 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 372 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 373 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 378 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 379 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 380 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 381 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 382 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 383 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 384 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 385 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 386 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 387 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 388 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 389 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 390 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 391 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 392 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 393 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 394 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 399 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 400 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 401 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 402 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 403 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 404 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 405 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 406 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 407 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 408 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 409 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 410 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 411 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 412 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 413 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 414 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 415 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 416 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 417 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 418 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 419 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 420 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 421 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 422 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 423 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 424 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 425 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 426 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 427 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 428 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 429 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 430 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 431 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 432 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 433 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 434 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 435 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 436 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 437 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 438 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 439 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 440 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 441 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 442 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 443 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 444 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 445 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 446 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 447 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 448 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 449 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 450 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 451 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 452 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 457 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 458 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 459 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 460 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 461 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 462 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 463 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 464 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 465 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 466 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 467 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 468 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 469 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 470 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 471 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 472 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 473 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 474 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 475 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 476 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 477 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 478 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 479 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 480 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 481 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 482 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 483 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 484 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 485 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 486 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 487 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 488 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 489 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 490 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 491 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 492 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 493 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 494 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 495 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 496 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 497 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 498 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 499 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 500 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 501 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 502 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 503 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 504 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 505 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 506 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 507 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 508 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 509 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 510 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 511 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 512 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 513 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 514 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 515 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 516 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 517 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 518 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 519 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 520 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 521 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 522 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 523 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 524 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 525 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 526 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 527 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 528 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 529 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 530 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 531 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 532 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 533 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 534 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 535 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 536 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 537 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 538 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 539 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 540 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 541 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 542 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 543 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 544 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 545 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 546 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 547 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 548 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 549 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 550 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 551 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 552 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo198_s20.cif b/soup/screen/mmifs/denovo198_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f112e36a0200d51d9f0dab56793b0f488a870157 --- /dev/null +++ b/soup/screen/mmifs/denovo198_s20.cif @@ -0,0 +1,622 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 17 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 18 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 19 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 20 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 21 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 22 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 23 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 24 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 25 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 26 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 27 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 28 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 29 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 30 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 31 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 32 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 33 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 34 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 35 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 36 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 37 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 38 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 43 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 44 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 45 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 46 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 47 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 48 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 49 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 50 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 51 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 52 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 57 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 58 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 59 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 60 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 61 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 62 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 63 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 64 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 65 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 66 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 67 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 68 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 69 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 70 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 71 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 72 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 73 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 74 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 75 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 76 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 85 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 86 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 91 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 92 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 93 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 94 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 99 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 100 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 101 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 106 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 107 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 108 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 113 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 114 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 115 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 116 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 117 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 122 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 123 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 124 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 129 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 130 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 131 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 136 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 137 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 138 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 139 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 140 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 141 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 142 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 143 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 144 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 145 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 146 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 147 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 148 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 149 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 150 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 151 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 152 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 157 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 158 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 159 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 160 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 161 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 166 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 167 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 172 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 173 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 174 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 175 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 176 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 177 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 178 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 183 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 184 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 185 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 186 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 187 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 192 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 193 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 194 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 195 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 196 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 197 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 198 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 203 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 204 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 205 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 206 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 207 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 208 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 209 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 214 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 215 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 216 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 217 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 218 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 219 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 220 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 225 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 226 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 227 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 228 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 229 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 234 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 235 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 236 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 237 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 238 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 239 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 240 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 241 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 242 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 243 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 244 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 245 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 246 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 247 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 248 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 249 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 250 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 251 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 252 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 253 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 254 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 255 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 256 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 257 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 258 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 259 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 260 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 261 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 262 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 263 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 264 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 265 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 266 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 267 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 268 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 269 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 270 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 271 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 272 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 273 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 274 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 275 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 276 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 277 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 278 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 279 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 288 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 289 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 290 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 291 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 292 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 293 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 294 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 295 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 296 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 297 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 298 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 299 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 300 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 301 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 302 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 303 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 304 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 305 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 306 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 307 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 312 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 313 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 314 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 315 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 316 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 317 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 318 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 319 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 320 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 321 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 322 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 323 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 324 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 325 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 326 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 327 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 328 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 329 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 330 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 331 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 332 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 333 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 334 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 335 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 336 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 337 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 338 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 339 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 340 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 341 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 342 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 343 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 344 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 345 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 346 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 347 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 348 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 349 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 350 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 351 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 352 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 353 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 354 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 355 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 356 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 357 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 358 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 359 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 360 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 361 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 362 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 363 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 364 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 365 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 366 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 367 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 368 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 369 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 370 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 371 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 372 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 373 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 374 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 375 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 376 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 377 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 378 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 379 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 380 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 381 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 382 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 383 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 384 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 385 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 386 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 387 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 388 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 389 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 390 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 391 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 392 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 393 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 394 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 395 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 396 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 397 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 398 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 399 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 400 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 401 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 402 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 403 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 404 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 405 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 406 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 407 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 408 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 409 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 410 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 411 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 412 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 413 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 414 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 415 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 416 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 417 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 418 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 419 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 420 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 421 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 422 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 423 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 424 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 425 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 426 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 427 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 428 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 429 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 430 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 431 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 432 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 433 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 434 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 435 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 440 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 441 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 442 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 443 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 444 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 445 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 446 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 447 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 448 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 449 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 450 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 451 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 452 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 453 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 454 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 455 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 456 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 457 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 458 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 459 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 460 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 461 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 462 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 463 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 464 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 465 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 466 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 467 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 468 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 469 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 470 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 471 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 472 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 473 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 474 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 475 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 476 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 477 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 478 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 479 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 480 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 481 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 482 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 483 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 484 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 485 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 486 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 487 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 488 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 489 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 490 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 491 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 492 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 493 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 494 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 495 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 496 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 497 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 498 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 499 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 500 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 501 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 502 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 503 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 504 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 505 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 506 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 507 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 508 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 509 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 510 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 511 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 512 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 513 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 514 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 515 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 516 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 517 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 518 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 519 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 520 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 521 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 522 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 523 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 524 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 525 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 526 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 527 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 528 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 529 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 530 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 531 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 532 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 533 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 534 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 535 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 536 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 537 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 538 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 539 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 540 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 541 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 542 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 543 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 544 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 545 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 550 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 551 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 552 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 553 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 554 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 555 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 556 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 557 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 558 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 559 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 560 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 561 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 562 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 563 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 564 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 565 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 566 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 567 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 568 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 569 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 570 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 571 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 572 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 573 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 574 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 575 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 576 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 577 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 578 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 579 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 580 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 581 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 582 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 583 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 584 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 585 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 586 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 587 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 588 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 589 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 590 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 591 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 592 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 593 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 594 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 595 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 596 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 597 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 598 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 599 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 600 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 601 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 602 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 603 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 604 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 605 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 606 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo199_s20.cif b/soup/screen/mmifs/denovo199_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2883db7dc93ce7889d784bf956aac01b16a03d2f --- /dev/null +++ b/soup/screen/mmifs/denovo199_s20.cif @@ -0,0 +1,613 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 14 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 19 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 24 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 25 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 26 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 31 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 32 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 33 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 34 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 35 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 36 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 37 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 38 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 39 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 40 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 41 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 42 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 43 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 44 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 45 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 46 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 51 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 52 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 53 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 54 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 55 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 60 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 65 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 66 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 67 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 68 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 69 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 70 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 71 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 72 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 73 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 74 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 75 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 80 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 81 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 82 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 83 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 84 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 89 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 90 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 91 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 92 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 97 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 98 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 99 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 100 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 101 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 102 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 103 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 108 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 109 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 110 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 111 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 116 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 117 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 118 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 119 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 124 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 125 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 126 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 127 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 132 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 133 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 134 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 139 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 140 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 141 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 146 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 147 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 148 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 149 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 154 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 155 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 156 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 157 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 158 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 167 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 172 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 173 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 174 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 175 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 176 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 177 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 178 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 183 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 184 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 185 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 186 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 187 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 200 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 201 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 206 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 207 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 208 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 209 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 210 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 211 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 212 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 217 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 218 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 219 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 224 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 225 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 226 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 227 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 228 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 229 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 230 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 231 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 232 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 233 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 234 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 235 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 236 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 237 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 238 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 243 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 244 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 245 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 246 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 247 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 248 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 249 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 254 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 255 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 256 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 257 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 258 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 259 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 260 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 261 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 262 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 263 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 264 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 269 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 274 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 275 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 276 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 277 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 278 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 279 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 280 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 281 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 282 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 283 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 284 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 285 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 286 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 287 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 288 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 289 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 290 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 291 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 292 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 293 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 294 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 299 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 300 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 301 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 302 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 303 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 304 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 305 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 306 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 307 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 308 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 313 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 314 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 315 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 316 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 317 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 322 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 323 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 324 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 329 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 330 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 335 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 336 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 337 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 338 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 339 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 340 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 341 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 342 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 343 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 344 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 345 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 346 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 347 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 348 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 349 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 350 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 351 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 352 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 353 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 354 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 355 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 356 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 361 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 362 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 363 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 368 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 369 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 370 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 375 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 376 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 377 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 378 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 379 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 384 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 389 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 390 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 391 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 392 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 393 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 398 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 399 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 400 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 401 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 402 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 403 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 404 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 405 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 406 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 407 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 408 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 409 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 410 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 411 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 412 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 413 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 414 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 415 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 416 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 417 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 418 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 419 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 420 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 421 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 422 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 423 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 424 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 425 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 426 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 427 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 428 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 429 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 430 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 431 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 432 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 433 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 434 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 435 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 436 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 437 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 438 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 439 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 440 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 441 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 442 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 443 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 444 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 445 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 446 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 447 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 448 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 449 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 450 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 451 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 452 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 453 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 454 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 455 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 456 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 457 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 462 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 463 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 464 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 465 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 466 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 467 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 468 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 469 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 470 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 471 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 472 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 473 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 474 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 475 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 476 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 477 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 478 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 479 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 480 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 481 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 482 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 483 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 484 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 485 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 486 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 487 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 488 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 489 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 490 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 491 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 492 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 493 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 494 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 495 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 496 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 497 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 498 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 499 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 500 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 501 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 502 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 503 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 504 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 505 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 506 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 511 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 512 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 513 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 514 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 515 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 516 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 517 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 518 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 519 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 520 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 521 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 522 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 527 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 528 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 529 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 530 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 531 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 536 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 537 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 538 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 539 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 540 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 541 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 542 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 543 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 544 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 545 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 546 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 547 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 548 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 549 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 550 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 551 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 552 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 553 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 554 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 555 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 556 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 557 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 558 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 563 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 564 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 565 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 566 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 567 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 568 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 569 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 570 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 571 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 572 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 573 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 574 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 575 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 576 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 577 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 578 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 583 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 584 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 585 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 586 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 587 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 588 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 589 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 590 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 591 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 592 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 593 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 594 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 595 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 596 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 597 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo19_s20.cif b/soup/screen/mmifs/denovo19_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0344d39117a784a74cae08d9667098b7d28bc490 --- /dev/null +++ b/soup/screen/mmifs/denovo19_s20.cif @@ -0,0 +1,597 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 15 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 16 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 21 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 22 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 36 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 37 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 38 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 39 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 40 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 41 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 42 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 43 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 44 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 45 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 46 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 47 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 48 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 49 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 50 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 51 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 52 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 53 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 54 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 55 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 56 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 57 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 58 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 59 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 60 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 61 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 62 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 63 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 64 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 65 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 66 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 67 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 68 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 69 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 70 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 71 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 72 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 73 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 74 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 75 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 76 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 77 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 78 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 79 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 80 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 81 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 82 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 83 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 84 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 85 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 86 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 87 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 88 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 89 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 98 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 99 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 100 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 101 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 102 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 103 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 104 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 105 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 106 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 107 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 108 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 109 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 110 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 111 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 112 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 113 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 114 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 119 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 120 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 121 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 122 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 123 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 124 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 125 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 130 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 131 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 132 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 133 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 134 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 139 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 140 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 141 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 142 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 143 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 144 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 145 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 150 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 151 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 152 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 157 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 158 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 159 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 160 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 165 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 166 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 167 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 168 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 173 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 174 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 175 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 176 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 177 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 178 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 179 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 184 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 189 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 190 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 191 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 196 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 197 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 198 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 203 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 204 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 205 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 210 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 211 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 212 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 213 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 214 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 219 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 220 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 221 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 222 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 223 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 224 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 225 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 226 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 227 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 228 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 229 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 230 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 231 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 236 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 237 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 238 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 239 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 240 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 241 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 242 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 243 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 244 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 245 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 246 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 247 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 248 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 249 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 250 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 251 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 252 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 253 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 254 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 255 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 256 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 257 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 258 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 259 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 260 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 261 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 262 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 263 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 264 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 265 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 274 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 275 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 276 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 277 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 278 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 279 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 280 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 285 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 286 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 287 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 288 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 289 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 290 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 291 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 292 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 293 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 294 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 295 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 296 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 297 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 298 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 299 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 300 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 305 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 306 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 307 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 308 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 309 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 310 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 311 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 316 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 317 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 318 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 323 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 328 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 329 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 330 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 335 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 336 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 337 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 338 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 339 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 340 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 341 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 342 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 343 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 344 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 349 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 350 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 355 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 356 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 357 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 362 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 363 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 364 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 365 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 366 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 367 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 368 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 369 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 370 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 371 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 372 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 373 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 374 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 375 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 376 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 377 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 378 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 379 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 384 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 389 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 390 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 391 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 392 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 393 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 398 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 399 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 400 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 401 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 402 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 403 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 404 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 405 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 406 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 407 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 408 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 409 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 410 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 411 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 412 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 413 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 414 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 415 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 416 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 417 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 418 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 419 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 420 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 421 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 422 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 423 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 424 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 425 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 426 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 427 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 428 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 429 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 430 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 431 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 432 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 433 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 434 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 435 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 436 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 437 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 438 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 439 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 440 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 441 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 442 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 443 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 444 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 445 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 446 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 447 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 448 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 449 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 450 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 455 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 456 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 457 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 462 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 463 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 464 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 465 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 466 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 467 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 468 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 477 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 478 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 479 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 480 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 481 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 482 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 483 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 484 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 485 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 486 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 487 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 488 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 489 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 490 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 491 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 492 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 493 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 494 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 495 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 496 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 497 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 498 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 499 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 500 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 501 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 502 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 503 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 504 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 505 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 506 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 507 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 508 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 509 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 510 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 511 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 512 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 513 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 514 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 515 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 516 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 517 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 518 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 519 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 520 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 521 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 522 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 523 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 524 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 525 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 526 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 527 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 528 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 529 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 530 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 531 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 532 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 533 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 534 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 535 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 536 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 537 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 538 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 539 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 540 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 541 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 542 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 543 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 548 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 549 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 550 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 551 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 552 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 553 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 554 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 555 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 556 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 557 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 558 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 559 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 564 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 565 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 566 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 567 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 568 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 569 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 570 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 571 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 572 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 573 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 574 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 575 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 576 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 577 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 578 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 579 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 580 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 581 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo1_s20.cif b/soup/screen/mmifs/denovo1_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d0c020bdfb81e9d88cf64881bb229312f9297c25 --- /dev/null +++ b/soup/screen/mmifs/denovo1_s20.cif @@ -0,0 +1,570 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 13 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 14 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 15 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 16 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 28 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 29 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 34 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 35 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 36 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 37 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 38 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 43 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 44 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 45 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 46 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 51 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 52 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 53 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 58 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 63 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 64 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 65 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 66 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 71 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 72 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 73 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 78 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 79 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 84 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 89 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 90 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 91 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 96 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 97 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 102 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 103 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 104 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 105 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 106 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 111 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 112 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 113 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 118 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 119 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 120 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 121 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 122 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 123 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 124 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 125 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 126 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 127 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 128 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 129 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 130 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 131 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 132 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 133 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 146 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 147 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 148 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 149 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 150 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 151 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 152 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 153 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 154 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 155 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 156 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 161 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 162 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 167 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 168 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 169 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 174 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 175 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 176 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 177 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 182 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 183 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 184 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 185 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 186 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 187 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 188 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 189 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 190 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 191 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 192 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 193 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 194 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 195 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 196 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 197 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 202 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 203 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 204 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 205 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 206 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 211 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 212 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 213 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 214 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 215 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 216 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 217 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 222 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 223 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 224 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 225 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 226 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 227 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 228 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 229 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 230 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 231 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 232 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 233 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 234 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 235 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 236 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 237 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 238 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 239 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 240 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 241 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 242 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 243 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 244 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 245 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 246 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 247 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 248 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 249 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 250 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 251 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 252 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 253 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 254 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 255 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 256 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 257 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 258 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 259 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 260 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 261 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 262 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 263 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 264 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 265 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 266 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 267 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 268 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 269 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 270 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 271 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 272 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 273 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 274 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 275 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 276 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 277 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 278 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 283 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 284 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 285 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 286 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 287 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 288 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 289 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 290 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 291 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 292 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 293 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 294 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 295 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 296 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 297 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 298 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 299 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 300 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 301 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 302 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 303 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 304 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 305 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 306 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 307 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 308 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 309 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 310 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 311 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 312 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 313 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 314 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 315 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 316 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 317 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 318 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 319 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 320 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 321 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 322 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 323 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 324 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 325 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 326 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 327 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 328 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 329 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 330 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 331 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 332 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 333 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 334 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 335 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 336 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 337 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 338 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 339 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 340 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 341 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 342 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 343 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 344 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 345 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 346 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 347 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 348 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 349 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 350 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 351 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 352 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 353 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 354 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 355 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 356 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 357 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 358 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 359 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 360 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 361 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 362 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 363 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 368 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 369 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 370 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 371 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 372 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 373 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 374 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 375 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 376 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 377 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 378 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 379 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 380 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 381 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 382 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 383 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 384 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 385 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 386 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 387 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 388 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 389 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 390 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 391 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 392 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 393 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 394 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 395 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 396 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 397 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 398 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 399 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 400 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 401 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 402 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 403 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 404 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 405 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 406 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 407 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 408 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 409 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 410 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 411 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 412 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 413 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 414 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 415 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 416 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 417 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 418 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 419 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 420 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 421 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 422 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 423 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 424 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 425 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 426 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 427 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 428 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 429 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 430 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 431 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 432 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 433 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 434 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 435 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 436 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 437 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 438 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 439 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 440 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 441 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 442 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 443 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 444 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 445 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 446 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 447 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 448 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 449 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 450 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 451 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 452 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 457 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 458 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 459 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 460 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 461 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 462 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 463 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 464 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 465 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 466 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 467 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 468 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 469 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 470 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 471 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 472 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 473 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 474 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 475 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 476 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 477 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 478 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 479 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 480 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 481 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 482 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 483 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 484 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 485 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 486 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 487 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 488 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 489 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 490 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 491 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 492 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 493 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 494 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 495 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 496 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 497 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 498 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 499 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 500 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 501 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 502 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 503 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 504 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 505 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 506 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 507 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 508 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 509 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 510 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 511 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 512 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 513 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 514 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 515 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 520 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 521 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 522 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 523 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 524 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 525 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 526 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 527 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 528 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 529 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 530 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 531 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 532 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 533 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 534 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 535 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 536 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 537 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 538 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 539 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 540 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 541 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 542 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 543 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 544 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 545 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 546 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 547 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 548 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 549 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 550 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 551 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 552 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 553 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 554 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo20_s20.cif b/soup/screen/mmifs/denovo20_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8bacedb5ad3ae1839044c52e64d9f332d430365a --- /dev/null +++ b/soup/screen/mmifs/denovo20_s20.cif @@ -0,0 +1,574 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 10 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 11 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 12 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 13 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 40 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 41 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 42 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 47 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 48 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 49 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 50 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 55 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 56 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 61 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 62 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 63 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 64 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 65 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 70 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 71 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 72 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 73 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 74 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 75 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 76 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 81 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 82 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 83 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 84 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 85 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 90 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 91 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 100 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 105 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 106 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 107 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 112 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 113 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 114 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 115 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 116 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 117 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 118 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 119 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 120 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 121 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 122 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 123 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 124 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 125 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 126 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 127 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 128 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 133 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 138 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 139 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 140 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 141 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 142 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 143 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 144 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 145 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 146 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 147 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 148 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 149 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 150 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 155 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 156 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 157 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 162 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 163 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 164 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 165 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 170 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 171 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 172 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 173 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 174 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 179 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 180 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 181 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 186 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 187 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 188 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 193 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 194 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 195 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 196 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 197 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 198 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 199 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 204 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 205 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 206 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 211 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 212 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 213 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 218 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 219 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 224 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 225 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 230 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 231 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 232 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 237 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 238 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 239 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 244 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 245 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 246 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 251 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 252 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 253 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 254 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 255 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 256 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 257 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 262 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 263 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 264 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 265 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 270 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 271 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 272 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 277 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 278 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 279 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 284 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 285 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 286 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 291 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 292 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 293 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 294 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 295 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 296 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 297 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 298 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 299 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 304 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 305 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 306 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 311 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 312 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 313 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 314 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 315 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 320 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 321 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 322 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 323 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 324 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 325 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 326 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 327 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 328 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 329 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 334 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 335 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 336 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 337 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 338 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 343 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 344 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 345 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 346 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 347 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 348 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 349 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 350 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 351 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 352 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 353 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 354 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 359 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 360 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 361 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 362 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 363 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 368 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 369 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 370 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 371 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 372 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 373 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 374 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 379 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 380 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 381 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 382 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 383 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 384 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 385 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 386 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 387 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 388 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 389 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 390 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 391 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 392 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 393 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 398 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 399 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 400 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 401 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 402 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 403 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 404 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 409 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 410 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 411 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 416 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 417 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 422 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 423 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 424 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 429 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 430 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 431 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 440 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 441 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 442 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 443 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 444 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 445 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 446 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 451 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 452 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 453 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 458 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 459 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 460 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 465 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 466 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 471 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 472 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 473 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 474 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 475 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 476 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 477 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 478 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 483 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 484 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 485 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 486 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 487 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 488 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 489 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 490 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 491 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 492 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 493 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 494 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 495 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 496 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 497 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 502 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 503 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 504 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 509 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 510 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 511 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 512 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 513 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 514 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 515 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 516 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 517 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 518 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 519 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 520 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 521 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 522 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 523 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 524 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 525 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 526 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 527 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 528 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 529 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 530 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 531 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 532 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 533 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 534 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 535 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 536 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 537 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 538 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 539 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 540 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 541 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 542 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 543 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 544 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 545 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 546 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 547 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 548 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 549 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 550 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 551 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 552 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 553 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 554 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 555 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 556 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 557 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 558 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo21_s20.cif b/soup/screen/mmifs/denovo21_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..49a7fa08c12b52cda46cb3dddd3400185ffcbc89 --- /dev/null +++ b/soup/screen/mmifs/denovo21_s20.cif @@ -0,0 +1,578 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 10 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 15 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 16 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 17 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 18 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 19 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 20 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 21 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 22 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 23 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 24 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 25 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 30 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 31 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 32 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 41 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 42 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 47 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 48 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 49 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 50 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 51 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 52 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 53 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 58 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 59 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 60 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 65 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 66 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 67 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 68 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 69 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 74 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 75 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 76 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 77 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 82 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 83 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 84 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 85 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 86 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 91 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 92 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 97 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 98 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 99 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 104 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 105 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 106 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 107 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 108 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 113 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 114 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 115 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 116 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 117 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 118 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 119 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 124 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 125 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 126 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 131 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 132 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 133 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 138 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 139 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 140 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 145 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 146 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 147 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 152 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 153 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 154 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 155 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 156 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 165 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 166 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 167 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 168 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 169 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 170 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 171 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 172 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 173 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 174 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 179 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 180 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 181 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 190 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 191 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 192 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 197 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 198 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 199 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 200 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 201 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 202 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 203 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 204 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 205 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 206 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 207 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 212 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 213 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 214 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 215 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 216 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 217 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 218 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 219 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 220 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 221 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 222 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 223 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 224 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 225 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 226 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 231 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 232 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 233 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 234 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 235 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 236 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 237 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 238 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 239 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 240 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 241 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 242 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 243 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 244 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 245 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 246 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 247 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 248 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 249 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 250 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 251 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 252 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 253 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 254 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 255 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 256 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 257 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 258 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 259 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 260 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 261 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 262 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 263 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 264 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 265 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 266 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 267 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 268 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 269 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 270 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 271 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 272 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 273 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 274 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 275 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 276 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 277 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 278 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 279 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 280 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 281 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 282 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 283 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 284 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 285 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 286 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 287 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 288 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 289 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 290 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 291 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 292 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 293 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 294 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 295 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 296 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 297 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 298 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 299 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 300 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 301 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 302 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 303 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 304 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 305 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 306 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 307 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 308 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 309 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 310 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 311 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 312 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 313 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 314 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 315 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 316 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 317 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 318 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 319 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 320 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 321 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 322 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 323 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 324 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 325 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 326 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 327 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 328 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 329 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 330 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 331 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 332 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 333 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 334 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 335 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 336 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 337 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 338 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 339 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 340 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 341 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 342 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 343 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 344 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 345 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 346 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 347 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 348 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 349 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 350 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 351 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 352 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 353 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 354 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 355 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 356 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 357 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 358 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 359 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 360 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 361 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 362 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 363 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 364 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 365 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 366 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 367 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 368 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 369 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 370 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 371 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 372 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 373 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 374 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 375 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 380 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 381 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 382 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 383 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 384 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 385 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 386 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 387 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 388 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 389 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 390 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 391 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 392 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 393 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 394 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 395 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 396 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 397 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 398 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 399 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 400 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 401 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 402 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 403 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 404 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 405 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 406 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 407 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 408 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 409 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 410 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 411 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 412 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 413 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 414 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 415 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 416 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 417 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 418 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 419 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 420 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 421 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 422 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 423 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 424 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 425 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 426 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 427 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 428 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 429 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 430 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 431 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 436 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 437 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 438 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 439 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 440 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 441 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 442 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 443 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 444 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 445 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 446 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 447 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 448 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 449 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 450 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 451 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 452 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 453 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 454 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 455 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 456 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 457 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 458 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 459 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 464 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 465 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 470 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 475 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 476 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 477 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 478 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 479 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 480 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 481 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 482 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 483 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 484 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 485 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 486 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 487 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 488 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 489 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 490 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 491 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 492 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 493 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 494 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 495 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 496 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 497 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 498 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 499 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 500 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 501 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 502 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 503 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 504 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 505 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 506 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 507 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 508 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 509 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 510 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 511 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 512 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 513 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 514 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 515 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 516 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 517 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 518 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 519 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 520 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 521 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 522 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 523 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 524 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 525 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 526 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 527 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 528 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 529 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 530 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 531 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 532 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 533 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 534 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 535 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 536 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 537 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 538 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 539 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 540 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 541 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 542 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 543 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 544 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 545 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 546 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 547 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 548 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 549 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 550 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 551 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 552 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 553 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 554 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 555 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 556 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 557 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 562 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo22_s20.cif b/soup/screen/mmifs/denovo22_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2b244cc58b4c86c4b563a0492e8198c7630775e9 --- /dev/null +++ b/soup/screen/mmifs/denovo22_s20.cif @@ -0,0 +1,617 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 15 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 16 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 27 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 28 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 29 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 30 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 31 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 36 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 37 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 38 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 47 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 52 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 53 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 54 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 55 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 56 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 57 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 58 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 59 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 60 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 61 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 62 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 63 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 72 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 73 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 78 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 79 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 80 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 81 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 82 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 83 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 84 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 85 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 86 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 87 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 88 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 89 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 90 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 91 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 92 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 93 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 94 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 95 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 96 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 97 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 98 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 99 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 100 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 101 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 102 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 103 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 104 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 105 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 106 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 107 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 108 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 109 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 110 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 111 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 112 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 113 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 114 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 119 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 120 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 121 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 122 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 123 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 124 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 125 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 126 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 127 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 128 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 133 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 134 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 135 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 136 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 137 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 138 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 139 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 140 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 141 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 142 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 143 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 144 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 145 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 146 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 151 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 156 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 161 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 162 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 163 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 164 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 165 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 166 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 167 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 168 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 169 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 170 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 171 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 172 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 173 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 174 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 175 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 180 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 181 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 182 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 187 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 188 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 189 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 190 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 191 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 192 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 193 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 194 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 195 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 196 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 197 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 198 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 199 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 200 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 201 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 202 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 203 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 204 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 205 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 206 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 207 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 208 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 209 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 210 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 211 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 212 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 213 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 214 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 215 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 216 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 217 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 218 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 219 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 220 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 221 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 222 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 223 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 224 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 225 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 226 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 227 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 228 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 229 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 230 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 231 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 232 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 233 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 234 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 235 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 236 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 237 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 238 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 239 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 240 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 241 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 242 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 243 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 244 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 245 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 246 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 247 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 248 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 253 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 254 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 255 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 256 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 257 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 258 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 259 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 264 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 265 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 266 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 271 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 272 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 273 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 278 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 283 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 284 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 285 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 286 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 287 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 288 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 289 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 290 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 291 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 292 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 293 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 294 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 295 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 296 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 297 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 298 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 299 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 304 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 305 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 306 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 307 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 308 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 309 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 310 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 311 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 312 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 313 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 314 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 315 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 316 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 317 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 318 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 319 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 320 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 321 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 322 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 323 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 324 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 329 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 330 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 331 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 332 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 333 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 334 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 335 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 336 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 337 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 338 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 339 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 340 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 341 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 342 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 347 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 348 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 349 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 350 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 351 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 352 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 353 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 354 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 355 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 356 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 357 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 358 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 359 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 360 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 361 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 362 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 363 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 364 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 365 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 366 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 367 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 368 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 369 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 370 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 375 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 376 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 377 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 378 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 379 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 380 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 381 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 382 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 383 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 384 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 385 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 386 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 387 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 388 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 389 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 390 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 391 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 392 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 393 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 394 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 395 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 396 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 397 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 398 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 407 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 408 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 409 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 410 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 411 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 416 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 417 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 418 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 423 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 424 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 425 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 426 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 427 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 428 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 429 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 430 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 431 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 432 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 433 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 434 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 435 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 436 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 437 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 438 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 439 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 440 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 441 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 442 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 447 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 448 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 449 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 450 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 451 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 456 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 457 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 458 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 459 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 460 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 461 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 462 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 463 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 464 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 465 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 466 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 467 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 468 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 469 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 470 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 471 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 476 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 477 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 478 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 479 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 480 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 481 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 482 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 483 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 484 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 485 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 486 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 491 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 492 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 493 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 494 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 495 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 496 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 497 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 498 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 499 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 500 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 501 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 502 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 503 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 504 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 505 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 506 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 511 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 512 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 513 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 514 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 515 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 516 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 517 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 518 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 519 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 520 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 521 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 522 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 523 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 524 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 525 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 526 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 527 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 528 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 529 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 530 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 531 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 532 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 533 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 534 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 535 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 536 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 537 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 538 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 539 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 540 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 541 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 542 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 543 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 544 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 545 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 546 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 547 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 548 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 549 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 550 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 551 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 552 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 553 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 554 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 555 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 556 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 557 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 558 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 559 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 560 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 561 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 562 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 563 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 564 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 565 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 566 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 567 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 568 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 569 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 570 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 571 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 572 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 573 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 574 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 575 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 576 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 577 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 578 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 579 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 584 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 585 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 586 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 591 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 592 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 593 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 594 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 595 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 600 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 601 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo23_s20.cif b/soup/screen/mmifs/denovo23_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..fc3ca0305b431d946f9a17f541a8e126e9fde2c3 --- /dev/null +++ b/soup/screen/mmifs/denovo23_s20.cif @@ -0,0 +1,620 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 19 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 20 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 21 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 22 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 23 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 24 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 25 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 30 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 31 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 32 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 33 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 34 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 35 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 36 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 41 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 42 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 43 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 48 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 49 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 50 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 55 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 56 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 57 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 62 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 71 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 72 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 73 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 74 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 79 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 80 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 81 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 82 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 87 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 88 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 89 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 90 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 91 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 92 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 93 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 98 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 99 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 100 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 105 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 106 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 107 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 108 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 109 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 114 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 115 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 116 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 121 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 122 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 123 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 124 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 129 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 130 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 131 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 132 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 133 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 134 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 135 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 136 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 137 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 142 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 143 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 144 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 145 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 146 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 151 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 152 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 153 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 154 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 155 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 156 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 157 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 158 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 159 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 160 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 161 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 162 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 163 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 164 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 165 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 166 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 167 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 168 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 169 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 170 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 171 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 172 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 173 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 174 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 175 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 176 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 177 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 178 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 179 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 180 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 181 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 182 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 183 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 184 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 185 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 186 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 187 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 188 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 189 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 190 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 191 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 192 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 193 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 194 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 195 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 196 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 197 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 198 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 199 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 200 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 201 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 202 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 203 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 204 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 205 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 206 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 207 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 208 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 209 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 210 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 211 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 212 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 213 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 214 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 215 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 216 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 217 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 218 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 219 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 220 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 221 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 222 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 223 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 224 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 225 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 226 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 227 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 228 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 229 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 230 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 231 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 232 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 233 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 234 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 235 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 236 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 237 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 238 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 239 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 240 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 241 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 242 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 243 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 244 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 245 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 246 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 247 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 248 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 249 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 250 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 251 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 252 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 253 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 254 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 259 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 260 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 261 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 262 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 263 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 264 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 265 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 266 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 267 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 268 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 269 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 270 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 271 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 272 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 273 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 274 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 275 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 276 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 277 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 282 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 283 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 284 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 285 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 286 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 287 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 288 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 289 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 290 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 291 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 292 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 293 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 294 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 295 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 296 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 297 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 298 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 299 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 300 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 301 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 302 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 303 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 304 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 305 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 306 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 307 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 308 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 309 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 310 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 311 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 312 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 313 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 314 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 315 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 316 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 317 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 318 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 319 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 320 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 321 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 322 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 323 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 324 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 325 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 326 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 327 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 328 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 329 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 330 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 331 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 332 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 333 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 334 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 335 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 336 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 337 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 338 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 339 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 340 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 341 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 342 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 343 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 344 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 345 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 346 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 347 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 348 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 349 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 350 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 351 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 352 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 353 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 354 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 355 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 356 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 357 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 358 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 359 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 360 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 361 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 362 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 363 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 364 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 365 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 366 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 367 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 368 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 369 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 370 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 371 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 372 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 373 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 374 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 375 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 376 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 377 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 378 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 379 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 380 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 381 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 382 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 383 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 384 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 385 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 386 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 387 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 388 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 389 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 390 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 391 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 392 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 393 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 394 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 395 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 396 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 397 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 398 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 399 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 400 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 401 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 402 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 403 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 404 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 405 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 406 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 407 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 408 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 409 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 410 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 411 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 412 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 413 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 414 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 415 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 416 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 417 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 418 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 419 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 420 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 421 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 422 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 423 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 424 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 425 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 426 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 427 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 428 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 429 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 430 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 431 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 432 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 433 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 434 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 435 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 436 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 437 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 438 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 439 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 440 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 441 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 442 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 443 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 444 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 445 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 446 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 447 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 448 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 449 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 450 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 451 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 452 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 453 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 454 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 455 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 456 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 457 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 458 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 459 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 460 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 461 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 462 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 463 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 464 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 465 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 466 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 467 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 468 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 469 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 470 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 471 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 472 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 473 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 474 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 475 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 476 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 477 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 478 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 479 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 480 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 481 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 482 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 483 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 484 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 485 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 486 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 487 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 488 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 489 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 490 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 491 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 492 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 493 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 494 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 495 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 496 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 497 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 498 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 499 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 500 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 501 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 502 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 503 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 504 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 505 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 506 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 507 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 508 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 509 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 510 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 511 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 512 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 513 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 514 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 515 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 516 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 517 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 518 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 519 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 520 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 521 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 522 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 523 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 524 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 525 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 526 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 527 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 528 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 529 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 530 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 531 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 532 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 533 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 534 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 535 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 536 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 537 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 538 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 539 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 540 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 541 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 542 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 543 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 544 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 545 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 546 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 547 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 548 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 549 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 550 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 551 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 552 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 553 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 554 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 555 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 556 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 557 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 558 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 559 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 560 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 561 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 562 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 563 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 564 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 565 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 566 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 567 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 568 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 569 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 570 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 571 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 572 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 573 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 574 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 575 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 576 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 577 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 578 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 579 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 580 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 581 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 582 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 583 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 584 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 585 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 586 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 587 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 588 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 589 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 594 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 595 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 596 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 597 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 598 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 599 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 600 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 601 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 602 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 603 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 604 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo24_s20.cif b/soup/screen/mmifs/denovo24_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0caff9d9ab221a45eac86ff7a34bd2d87d4128f8 --- /dev/null +++ b/soup/screen/mmifs/denovo24_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 21 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 22 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 23 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 28 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 29 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 30 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 31 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 32 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 33 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 34 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 39 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 40 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 41 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 42 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 43 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 44 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 45 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 46 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 47 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 48 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 49 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 50 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 51 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 52 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 53 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 54 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 59 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 60 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 61 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 62 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 63 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 64 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 65 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 66 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 67 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 68 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 69 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 70 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 71 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 72 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 73 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 74 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 75 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 76 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 77 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 78 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 79 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 80 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 81 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 82 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 83 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 84 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 85 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 86 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 87 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 88 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 89 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 90 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 95 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 96 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 97 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 98 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 99 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 100 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 101 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 102 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 103 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 104 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 105 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 106 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 111 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 112 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 113 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 118 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 119 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 120 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 121 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 126 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 127 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 128 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 133 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 134 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 135 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 136 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 137 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 142 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 143 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 144 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 149 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 150 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 151 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 152 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 153 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 154 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 155 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 156 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 157 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 158 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 159 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 160 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 161 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 162 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 163 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 168 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 169 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 174 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 175 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 176 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 177 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 178 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 179 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 180 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 181 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 182 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 183 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 184 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 185 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 186 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 187 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 188 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 189 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 190 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 191 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 192 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 193 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 194 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 195 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 196 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 197 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 198 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 199 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 200 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 201 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 202 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 203 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 204 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 205 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 206 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 207 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 208 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 209 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 210 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 211 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 212 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 213 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 214 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 215 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 216 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 217 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 218 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 219 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 220 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 221 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 226 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 227 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 228 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 229 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 230 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 231 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 232 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 233 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 234 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 235 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 236 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 237 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 238 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 239 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 240 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 241 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 242 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 243 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 244 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 245 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 246 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 247 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 248 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 249 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 250 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 251 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 252 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 253 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 254 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 259 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 260 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 261 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 262 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 263 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 264 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 265 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 266 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 267 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 268 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 269 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 270 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 271 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 272 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 273 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 274 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 275 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 276 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 277 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 278 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 279 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 280 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 281 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 282 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 283 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 284 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 285 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 286 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 287 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 292 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 293 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 294 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 295 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 296 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 297 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 298 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 299 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 300 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 301 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 302 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 303 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 304 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 305 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 306 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 307 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 308 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 309 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 310 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 311 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 312 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 317 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 318 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 319 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 320 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 321 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 322 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 323 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 328 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 329 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 330 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 331 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 332 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 333 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 334 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 335 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 336 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 337 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 338 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 339 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 340 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 341 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 342 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 343 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 344 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 345 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 346 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 347 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 348 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 349 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 350 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 351 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 352 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 353 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 354 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 355 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 356 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 357 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 358 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 359 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 360 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 361 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 362 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 367 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 368 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 369 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 370 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 375 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 376 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 377 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 378 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 379 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 380 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 381 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 386 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 387 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 388 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 389 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 390 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 391 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 392 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 393 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 394 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 395 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 396 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 397 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 398 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 399 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 400 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 401 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 402 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 403 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 404 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 405 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 406 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 407 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 408 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 409 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 410 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 411 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 412 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 413 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 414 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 415 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 416 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 417 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 418 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 419 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 420 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 421 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 422 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 423 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 424 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 425 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 426 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 427 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 428 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 429 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 430 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 431 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 432 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 437 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 438 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 443 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 444 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 445 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 450 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 451 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 456 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 457 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 458 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 459 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 460 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 461 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 462 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 463 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 464 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 465 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 466 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 467 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 468 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 469 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 470 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 471 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 472 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 473 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 474 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 475 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 476 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 477 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 478 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 479 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 480 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 481 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 482 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 483 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 484 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 485 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 486 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 487 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 488 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 489 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 490 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 491 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 492 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 493 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 494 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 495 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 496 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 497 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 498 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 499 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 500 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 505 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 506 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 507 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 508 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 509 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 510 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 511 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 512 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 513 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 514 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 519 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 520 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 521 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 522 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 523 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 524 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 525 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 526 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 527 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 528 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 529 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 530 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 531 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 532 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 533 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 534 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 539 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 540 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 541 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 542 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 543 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 544 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 545 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 546 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 547 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 548 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 549 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 550 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 551 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 552 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 553 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 554 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 555 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 556 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 557 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 558 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 559 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 560 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 561 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 562 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 563 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 564 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 565 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 566 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 567 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 568 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 569 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 570 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 571 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 572 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 573 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 574 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 575 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 576 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 577 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 578 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 579 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 580 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 581 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 582 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 583 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 584 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 585 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo25_s20.cif b/soup/screen/mmifs/denovo25_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..85fb109ca406d4b15e3c08088fe1505d9a607b70 --- /dev/null +++ b/soup/screen/mmifs/denovo25_s20.cif @@ -0,0 +1,618 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 13 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 14 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 15 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 20 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 21 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 22 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 32 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 33 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 34 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 35 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 36 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 41 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 42 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 43 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 48 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 49 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 50 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 51 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 52 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 57 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 58 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 59 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 60 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 61 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 62 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 63 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 68 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 69 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 70 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 71 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 76 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 77 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 78 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 79 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 80 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 81 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 82 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 83 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 84 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 85 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 90 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 91 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 100 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 101 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 102 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 103 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 104 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 109 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 110 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 115 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 116 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 117 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 118 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 119 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 120 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 121 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 122 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 123 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 124 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 125 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 126 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 131 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 132 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 133 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 138 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 139 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 140 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 141 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 142 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 147 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 148 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 149 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 150 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 151 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 156 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 157 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 162 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 163 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 164 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 165 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 170 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 171 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 172 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 177 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 178 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 179 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 180 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 181 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 182 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 183 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 188 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 189 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 190 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 191 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 192 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 193 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 194 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 195 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 196 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 197 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 202 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 207 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 208 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 209 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 214 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 215 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 220 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 221 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 222 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 223 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 224 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 229 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 230 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 231 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 232 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 233 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 234 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 235 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 236 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 237 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 238 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 239 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 240 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 241 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 242 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 247 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 248 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 249 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 254 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 255 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 256 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 257 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 258 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 259 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 260 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 265 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 266 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 267 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 268 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 269 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 270 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 271 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 272 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 273 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 274 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 275 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 280 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 281 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 282 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 283 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 284 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 285 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 286 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 287 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 288 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 289 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 290 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 291 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 296 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 297 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 298 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 299 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 300 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 305 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 306 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 307 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 308 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 309 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 310 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 311 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 312 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 313 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 314 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 315 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 316 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 317 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 326 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 327 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 328 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 333 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 334 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 335 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 336 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 337 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 338 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 339 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 340 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 341 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 342 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 343 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 344 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 349 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 350 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 351 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 352 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 353 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 358 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 359 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 360 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 361 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 362 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 367 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 368 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 369 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 374 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 375 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 376 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 377 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 378 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 379 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 380 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 381 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 382 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 383 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 384 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 385 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 386 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 387 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 388 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 389 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 390 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 391 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 392 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 393 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 394 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 395 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 396 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 397 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 398 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 399 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 400 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 401 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 402 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 403 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 404 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 405 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 406 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 411 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 412 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 413 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 414 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 415 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 416 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 417 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 418 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 419 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 420 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 421 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 422 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 423 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 424 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 425 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 426 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 427 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 428 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 429 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 430 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 431 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 432 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 433 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 434 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 435 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 436 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 437 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 438 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 439 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 444 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 445 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 450 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 451 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 452 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 453 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 454 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 455 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 456 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 457 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 458 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 459 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 460 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 461 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 462 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 463 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 464 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 465 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 466 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 467 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 468 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 469 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 470 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 471 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 472 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 473 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 474 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 475 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 476 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 477 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 478 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 479 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 480 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 481 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 482 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 483 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 484 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 485 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 486 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 487 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 488 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 489 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 490 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 491 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 492 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 493 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 494 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 495 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 496 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 497 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 498 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 499 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 500 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 501 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 502 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 503 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 504 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 505 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 506 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 507 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 508 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 509 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 510 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 511 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 512 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 513 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 514 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 515 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 516 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 517 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 518 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 519 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 520 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 521 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 522 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 523 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 524 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 525 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 526 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 527 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 528 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 529 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 530 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 531 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 532 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 533 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 534 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 535 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 536 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 537 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 538 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 539 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 540 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 541 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 542 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 543 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 544 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 545 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 546 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 547 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 548 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 549 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 550 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 551 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 552 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 553 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 554 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 555 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 556 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 557 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 558 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 559 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 560 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 561 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 562 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 563 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 564 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 565 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 566 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 567 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 568 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 569 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 570 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 571 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 572 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 573 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 574 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 575 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 576 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 577 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 578 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 579 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 580 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 581 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 582 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 583 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 584 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 585 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 586 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 587 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 588 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 589 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 590 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 591 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 592 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 593 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 594 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 595 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 596 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 597 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 598 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 599 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 600 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 601 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 602 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo26_s20.cif b/soup/screen/mmifs/denovo26_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2e0ea6ada7e660de2c3d4fbcff3a8aff38bebc2d --- /dev/null +++ b/soup/screen/mmifs/denovo26_s20.cif @@ -0,0 +1,589 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 13 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 14 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 15 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 16 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 43 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 44 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 45 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 46 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 51 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 52 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 53 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 58 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 59 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 60 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 61 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 70 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 71 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 72 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 77 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 78 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 79 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 84 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 85 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 86 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 87 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 92 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 93 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 94 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 99 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 100 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 105 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 106 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 107 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 112 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 113 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 114 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 115 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 116 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 117 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 118 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 119 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 120 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 121 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 126 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 127 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 128 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 133 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 134 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 135 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 140 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 141 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 142 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 147 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 148 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 149 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 150 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 151 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 156 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 157 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 158 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 159 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 160 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 161 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 162 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 167 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 168 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 169 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 174 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 179 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 180 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 181 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 182 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 183 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 184 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 185 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 186 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 187 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 188 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 189 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 190 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 191 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 192 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 193 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 194 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 195 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 196 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 197 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 202 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 203 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 204 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 209 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 210 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 211 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 216 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 217 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 222 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 223 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 224 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 225 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 226 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 227 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 228 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 229 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 230 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 231 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 232 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 233 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 234 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 235 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 236 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 237 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 238 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 239 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 240 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 241 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 246 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 247 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 248 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 249 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 250 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 251 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 252 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 253 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 254 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 255 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 256 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 257 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 258 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 259 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 260 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 261 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 266 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 267 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 268 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 269 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 270 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 271 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 272 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 273 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 274 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 275 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 276 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 277 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 278 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 279 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 280 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 281 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 282 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 283 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 284 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 285 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 286 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 287 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 288 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 289 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 290 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 291 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 292 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 293 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 294 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 295 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 296 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 297 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 298 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 299 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 304 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 305 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 306 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 307 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 308 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 309 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 310 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 311 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 312 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 313 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 314 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 315 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 316 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 317 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 318 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 319 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 320 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 321 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 322 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 323 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 324 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 325 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 326 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 327 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 328 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 329 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 330 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 331 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 332 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 337 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 338 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 339 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 340 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 341 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 342 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 343 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 344 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 345 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 346 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 347 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 348 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 349 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 350 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 351 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 352 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 353 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 354 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 355 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 360 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 361 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 362 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 363 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 368 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 369 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 370 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 375 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 376 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 377 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 378 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 379 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 380 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 381 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 382 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 383 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 384 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 385 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 386 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 387 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 388 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 389 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 390 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 391 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 392 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 393 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 394 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 395 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 396 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 397 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 398 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 399 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 400 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 401 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 402 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 403 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 404 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 405 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 406 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 407 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 408 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 409 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 410 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 411 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 412 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 413 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 414 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 415 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 416 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 417 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 418 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 419 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 420 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 421 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 422 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 423 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 424 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 425 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 426 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 427 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 428 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 429 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 430 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 431 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 432 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 433 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 434 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 435 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 436 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 437 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 438 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 439 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 440 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 441 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 442 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 443 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 444 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 445 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 446 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 447 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 448 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 449 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 450 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 451 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 452 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 453 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 454 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 455 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 456 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 457 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 458 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 459 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 460 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 461 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 462 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 467 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 468 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 469 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 470 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 471 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 472 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 473 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 474 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 475 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 480 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 481 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 482 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 483 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 484 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 485 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 486 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 487 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 488 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 489 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 490 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 491 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 492 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 493 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 494 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 495 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 496 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 497 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 498 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 499 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 504 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 505 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 506 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 507 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 508 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 509 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 510 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 511 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 512 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 513 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 514 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 515 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 516 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 517 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 522 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 523 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 524 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 525 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 526 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 527 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 528 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 529 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 530 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 531 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 532 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 533 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 534 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 535 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 536 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 537 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 538 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 539 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 540 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 541 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 542 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 543 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 544 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 545 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 550 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 551 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 552 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 553 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 554 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 555 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 556 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 557 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 558 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 559 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 560 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 561 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 566 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 567 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 568 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 569 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 570 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 571 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 572 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 573 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo27_s20.cif b/soup/screen/mmifs/denovo27_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..231a8bdd654daf79d964d4094b5d247686793e03 --- /dev/null +++ b/soup/screen/mmifs/denovo27_s20.cif @@ -0,0 +1,582 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 20 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 21 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 22 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 31 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 32 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 33 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 34 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 35 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 40 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 41 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 46 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 47 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 48 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 49 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 54 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 55 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 56 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 57 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 58 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 63 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 64 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 65 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 70 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 71 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 72 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 77 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 78 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 79 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 84 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 85 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 86 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 87 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 88 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 89 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 94 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 95 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 96 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 97 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 98 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 103 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 104 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 105 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 110 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 111 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 112 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 113 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 118 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 119 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 120 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 125 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 126 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 127 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 128 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 129 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 130 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 131 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 132 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 133 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 134 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 135 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 136 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 137 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 138 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 143 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 144 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 145 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 150 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 151 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 152 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 153 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 154 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 155 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 156 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 157 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 158 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 159 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 160 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 161 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 162 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 163 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 164 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 165 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 166 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 167 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 168 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 169 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 170 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 171 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 172 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 173 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 174 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 175 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 180 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 181 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 182 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 187 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 188 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 189 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 190 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 191 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 192 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 193 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 194 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 195 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 196 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 197 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 198 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 199 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 200 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 201 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 202 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 203 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 204 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 205 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 206 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 207 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 208 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 209 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 210 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 211 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 212 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 213 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 214 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 215 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 216 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 217 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 218 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 219 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 220 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 221 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 222 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 223 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 224 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 225 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 226 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 227 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 228 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 229 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 230 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 231 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 232 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 233 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 234 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 235 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 236 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 237 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 238 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 239 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 240 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 241 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 242 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 243 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 244 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 245 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 246 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 247 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 248 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 249 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 250 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 251 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 252 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 253 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 254 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 255 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 256 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 257 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 258 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 259 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 260 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 261 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 262 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 263 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 264 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 265 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 266 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 267 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 268 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 269 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 270 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 271 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 272 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 273 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 274 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 275 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 276 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 277 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 278 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 279 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 280 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 281 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 282 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 283 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 284 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 285 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 286 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 287 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 288 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 289 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 290 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 291 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 292 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 293 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 294 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 295 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 296 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 297 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 298 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 299 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 300 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 301 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 302 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 303 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 304 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 305 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 306 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 307 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 308 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 309 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 310 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 311 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 312 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 313 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 314 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 315 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 316 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 317 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 318 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 319 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 320 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 321 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 322 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 323 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 324 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 329 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 330 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 331 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 336 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 337 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 338 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 339 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 340 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 341 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 342 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 343 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 344 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 345 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 346 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 347 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 348 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 349 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 350 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 351 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 352 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 353 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 354 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 355 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 356 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 357 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 358 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 359 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 360 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 361 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 362 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 363 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 364 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 365 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 366 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 367 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 368 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 369 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 370 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 371 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 372 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 373 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 374 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 375 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 376 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 377 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 378 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 379 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 380 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 381 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 382 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 383 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 384 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 385 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 386 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 387 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 388 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 389 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 390 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 391 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 392 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 393 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 394 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 395 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 396 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 397 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 398 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 399 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 400 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 401 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 402 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 403 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 404 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 405 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 406 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 407 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 408 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 409 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 410 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 411 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 412 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 413 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 414 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 415 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 416 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 417 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 418 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 419 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 420 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 421 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 422 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 423 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 424 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 425 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 426 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 427 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 428 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 429 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 430 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 431 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 432 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 433 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 434 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 435 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 436 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 437 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 438 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 439 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 440 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 441 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 442 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 443 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 444 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 449 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 450 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 451 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 452 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 453 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 458 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 459 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 460 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 461 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 462 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 463 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 464 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 465 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 466 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 467 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 468 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 469 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 470 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 471 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 472 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 473 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 474 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 475 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 476 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 477 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 478 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 479 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 480 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 481 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 482 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 483 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 484 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 485 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 486 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 487 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 488 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 489 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 490 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 491 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 492 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 493 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 494 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 495 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 496 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 497 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 498 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 499 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 500 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 501 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 502 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 503 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 504 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 505 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 506 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 507 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 508 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 509 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 510 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 511 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 512 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 513 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 514 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 515 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 516 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 517 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 518 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 519 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 520 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 521 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 522 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 523 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 524 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 525 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 526 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 527 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 528 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 529 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 530 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 531 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 532 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 533 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 534 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 535 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 536 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 537 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 538 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 543 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 544 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 545 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 546 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 547 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 548 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 549 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 550 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 551 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 552 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 553 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 554 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 555 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 556 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 557 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 558 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 559 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 560 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 561 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 562 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 563 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 564 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 565 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 566 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo28_s20.cif b/soup/screen/mmifs/denovo28_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..73f2b5244db790223e2d0acc30c413a15bd59301 --- /dev/null +++ b/soup/screen/mmifs/denovo28_s20.cif @@ -0,0 +1,597 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 11 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 12 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 13 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 18 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 19 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 20 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 21 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 33 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 34 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 35 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 36 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 37 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 42 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 43 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 44 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 49 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 50 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 51 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 56 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 57 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 58 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 63 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 64 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 65 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 70 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 71 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 72 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 77 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 78 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 79 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 80 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 81 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 86 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 87 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 88 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 89 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 90 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 95 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 96 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 97 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 102 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 103 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 104 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 105 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 106 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 107 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 108 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 109 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 114 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 115 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 120 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 121 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 122 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 123 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 124 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 125 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 126 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 131 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 136 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 137 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 138 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 143 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 144 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 145 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 146 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 147 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 152 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 157 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 158 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 159 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 164 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 165 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 170 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 171 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 172 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 173 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 174 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 179 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 180 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 181 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 182 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 183 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 188 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 189 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 202 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 203 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 204 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 209 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 210 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 211 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 216 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 217 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 218 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 223 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 224 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 225 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 226 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 227 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 228 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 229 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 230 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 231 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 232 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 233 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 234 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 235 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 236 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 241 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 242 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 243 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 244 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 245 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 246 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 247 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 248 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 249 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 250 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 251 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 252 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 253 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 254 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 255 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 256 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 257 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 258 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 259 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 260 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 261 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 262 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 263 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 264 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 265 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 266 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 267 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 268 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 269 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 270 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 271 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 272 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 273 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 274 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 275 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 276 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 277 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 278 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 279 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 280 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 281 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 282 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 283 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 284 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 285 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 286 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 287 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 288 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 289 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 290 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 291 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 292 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 293 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 294 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 295 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 296 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 297 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 298 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 299 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 300 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 301 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 302 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 303 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 304 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 305 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 306 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 307 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 308 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 309 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 310 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 311 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 312 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 313 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 314 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 315 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 316 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 317 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 318 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 319 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 320 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 321 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 322 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 323 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 324 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 325 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 326 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 327 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 328 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 329 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 330 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 331 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 332 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 333 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 334 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 335 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 336 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 337 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 338 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 339 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 340 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 341 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 342 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 347 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 348 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 349 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 350 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 351 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 352 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 353 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 354 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 355 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 356 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 357 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 358 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 359 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 360 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 361 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 362 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 363 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 364 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 365 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 366 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 367 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 368 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 369 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 370 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 371 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 372 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 373 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 374 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 375 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 376 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 377 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 378 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 379 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 380 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 381 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 382 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 383 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 384 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 385 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 386 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 387 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 388 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 389 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 390 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 391 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 392 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 393 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 394 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 395 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 396 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 397 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 398 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 399 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 400 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 401 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 402 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 403 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 404 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 405 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 406 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 407 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 408 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 409 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 410 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 411 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 412 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 413 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 414 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 415 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 416 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 417 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 418 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 419 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 420 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 421 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 422 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 423 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 424 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 425 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 426 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 427 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 428 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 429 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 430 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 431 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 432 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 437 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 438 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 439 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 440 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 441 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 442 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 443 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 444 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 449 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 450 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 451 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 452 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 453 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 458 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 459 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 460 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 461 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 462 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 463 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 464 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 465 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 466 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 467 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 468 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 469 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 470 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 471 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 472 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 473 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 474 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 475 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 476 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 477 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 478 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 483 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 484 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 485 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 486 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 487 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 492 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 493 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 494 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 495 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 496 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 497 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 498 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 503 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 504 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 505 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 506 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 507 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 508 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 509 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 510 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 511 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 512 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 513 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 514 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 515 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 516 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 517 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 518 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 519 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 524 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 525 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 526 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 527 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 528 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 529 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 530 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 531 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 532 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 533 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 534 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 535 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 536 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 537 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 538 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 539 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 540 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 541 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 542 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 543 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 544 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 545 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 546 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 547 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 548 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 549 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 550 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 551 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 552 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 553 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 554 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 555 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 556 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 557 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 558 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 559 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 560 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 561 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 562 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 563 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 564 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 565 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 566 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 567 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 568 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 569 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 570 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 571 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 572 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 573 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 574 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 579 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 580 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 581 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo29_s20.cif b/soup/screen/mmifs/denovo29_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a74da68350bf3579f6f4eb7f4d46a7787d35ae1d --- /dev/null +++ b/soup/screen/mmifs/denovo29_s20.cif @@ -0,0 +1,554 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 20 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 21 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 22 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 32 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 33 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 34 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 47 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 48 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 49 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 50 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 51 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 52 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 53 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 54 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 55 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 56 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 57 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 58 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 59 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 60 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 61 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 62 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 63 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 64 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 65 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 66 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 67 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 68 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 69 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 70 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 71 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 72 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 73 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 74 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 75 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 76 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 77 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 78 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 79 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 80 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 81 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 82 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 83 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 84 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 85 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 86 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 87 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 88 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 89 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 90 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 91 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 92 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 93 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 94 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 95 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 96 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 97 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 98 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 99 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 100 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 101 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 102 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 103 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 104 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 105 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 106 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 107 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 108 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 109 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 110 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 111 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 112 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 113 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 114 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 115 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 116 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 117 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 118 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 119 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 120 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 121 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 122 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 123 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 124 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 125 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 126 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 127 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 128 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 129 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 130 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 135 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 136 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 137 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 138 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 139 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 140 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 141 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 142 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 143 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 144 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 145 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 150 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 151 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 152 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 153 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 154 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 155 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 156 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 157 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 158 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 159 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 160 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 161 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 162 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 163 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 164 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 165 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 166 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 167 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 168 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 169 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 170 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 171 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 172 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 173 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 174 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 175 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 180 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 181 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 182 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 187 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 188 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 189 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 190 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 191 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 192 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 193 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 194 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 195 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 196 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 197 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 198 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 199 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 200 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 201 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 202 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 203 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 204 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 205 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 206 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 207 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 208 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 209 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 210 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 211 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 212 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 213 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 214 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 215 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 216 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 217 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 218 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 219 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 220 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 221 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 222 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 223 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 224 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 225 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 226 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 227 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 228 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 229 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 230 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 231 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 232 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 233 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 234 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 235 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 236 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 237 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 238 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 239 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 240 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 241 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 242 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 243 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 244 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 245 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 246 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 247 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 248 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 249 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 250 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 251 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 252 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 253 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 254 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 255 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 256 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 257 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 258 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 259 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 260 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 261 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 262 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 263 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 264 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 265 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 266 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 267 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 268 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 269 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 270 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 271 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 272 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 273 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 274 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 275 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 276 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 277 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 278 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 279 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 280 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 281 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 282 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 283 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 284 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 285 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 286 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 287 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 288 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 289 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 290 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 291 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 292 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 293 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 294 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 295 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 296 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 297 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 298 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 299 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 300 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 301 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 302 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 303 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 304 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 305 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 306 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 307 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 308 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 309 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 310 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 311 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 312 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 313 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 314 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 315 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 316 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 317 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 318 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 319 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 320 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 321 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 322 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 323 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 324 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 325 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 326 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 327 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 328 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 329 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 330 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 331 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 332 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 333 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 334 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 335 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 336 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 337 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 338 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 339 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 340 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 341 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 342 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 343 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 344 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 345 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 346 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 347 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 348 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 349 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 350 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 351 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 352 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 353 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 354 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 355 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 356 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 357 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 358 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 359 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 360 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 361 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 362 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 363 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 364 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 365 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 366 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 367 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 368 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 369 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 370 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 371 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 372 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 373 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 374 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 375 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 376 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 377 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 378 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 379 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 380 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 381 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 382 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 383 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 384 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 385 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 386 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 387 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 388 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 389 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 390 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 391 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 392 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 393 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 394 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 395 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 396 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 397 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 398 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 399 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 400 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 401 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 402 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 403 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 404 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 405 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 406 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 407 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 408 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 409 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 410 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 411 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 412 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 413 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 414 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 415 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 416 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 417 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 418 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 419 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 420 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 421 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 422 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 423 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 424 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 425 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 426 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 427 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 428 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 429 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 430 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 431 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 432 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 433 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 434 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 435 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 436 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 437 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 438 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 439 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 440 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 441 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 442 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 443 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 444 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 445 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 446 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 447 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 448 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 449 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 450 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 451 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 452 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 453 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 454 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 455 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 456 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 457 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 458 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 459 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 460 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 461 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 462 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 463 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 464 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 465 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 466 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 467 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 468 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 469 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 470 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 471 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 472 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 473 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 474 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 475 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 476 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 477 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 478 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 479 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 480 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 481 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 482 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 483 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 484 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 485 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 486 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 487 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 488 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 489 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 490 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 491 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 492 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 493 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 494 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 495 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 496 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 497 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 498 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 499 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 500 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 501 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 502 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 503 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 504 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 505 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 506 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 507 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 508 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 509 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 510 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 511 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 512 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 513 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 514 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 515 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 516 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 517 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 518 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 519 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 520 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 521 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 522 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 523 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 524 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 525 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 526 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 527 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 528 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 529 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 530 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 531 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 532 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 533 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 534 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 535 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 536 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 537 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 538 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo2_s20.cif b/soup/screen/mmifs/denovo2_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5948ba5285fda0b3426b803f7c6b74015804f024 --- /dev/null +++ b/soup/screen/mmifs/denovo2_s20.cif @@ -0,0 +1,617 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 15 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 16 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 17 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 18 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 19 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 24 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 25 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 30 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 31 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 32 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 33 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 34 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 39 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 40 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 45 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 50 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 51 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 52 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 57 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 58 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 59 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 60 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 61 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 70 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 71 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 72 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 73 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 74 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 75 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 76 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 81 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 82 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 83 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 88 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 89 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 90 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 91 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 92 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 97 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 98 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 99 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 100 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 101 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 102 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 103 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 108 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 109 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 110 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 111 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 112 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 113 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 114 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 115 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 116 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 117 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 118 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 119 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 120 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 121 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 122 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 123 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 124 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 125 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 126 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 127 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 128 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 129 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 130 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 131 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 132 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 133 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 134 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 135 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 136 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 137 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 142 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 143 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 144 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 149 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 150 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 151 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 152 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 153 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 154 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 155 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 156 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 157 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 158 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 159 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 160 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 161 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 162 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 163 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 164 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 165 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 166 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 167 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 168 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 169 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 170 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 171 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 172 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 173 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 174 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 175 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 176 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 177 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 178 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 179 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 180 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 181 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 182 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 183 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 184 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 185 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 186 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 187 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 188 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 189 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 190 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 191 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 192 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 193 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 194 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 195 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 196 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 197 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 198 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 203 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 204 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 205 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 206 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 207 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 208 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 209 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 210 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 211 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 212 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 217 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 218 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 219 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 220 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 225 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 226 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 227 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 228 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 229 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 230 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 231 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 232 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 233 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 234 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 235 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 236 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 237 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 238 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 239 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 240 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 241 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 242 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 243 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 244 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 245 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 246 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 247 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 248 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 249 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 250 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 251 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 252 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 253 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 254 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 255 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 256 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 257 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 258 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 259 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 260 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 261 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 262 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 263 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 264 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 265 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 266 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 267 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 268 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 269 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 274 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 275 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 276 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 277 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 278 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 283 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 284 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 285 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 286 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 287 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 288 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 289 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 290 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 291 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 292 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 293 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 294 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 295 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 296 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 297 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 298 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 299 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 300 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 301 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 302 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 303 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 304 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 305 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 306 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 311 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 312 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 313 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 314 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 315 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 316 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 317 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 318 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 319 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 320 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 321 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 322 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 323 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 324 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 325 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 326 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 327 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 328 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 329 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 330 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 331 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 332 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 333 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 334 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 335 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 336 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 337 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 338 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 339 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 340 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 341 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 342 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 343 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 344 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 345 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 346 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 347 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 348 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 353 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 354 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 355 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 360 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 361 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 362 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 367 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 368 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 369 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 370 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 371 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 372 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 373 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 374 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 375 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 376 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 377 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 378 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 379 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 380 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 381 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 382 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 383 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 384 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 385 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 386 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 387 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 388 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 389 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 390 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 391 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 392 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 393 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 394 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 395 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 396 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 397 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 398 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 399 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 400 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 401 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 402 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 403 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 404 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 405 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 406 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 407 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 408 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 409 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 410 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 411 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 412 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 413 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 414 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 415 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 420 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 421 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 422 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 423 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 424 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 425 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 426 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 427 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 428 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 429 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 430 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 431 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 432 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 433 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 434 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 435 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 436 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 437 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 438 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 439 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 440 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 441 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 442 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 443 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 444 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 445 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 446 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 447 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 448 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 449 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 450 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 451 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 452 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 453 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 454 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 455 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 456 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 457 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 458 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 459 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 460 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 461 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 462 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 463 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 464 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 465 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 466 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 467 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 468 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 469 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 470 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 471 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 472 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 473 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 474 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 475 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 476 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 477 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 478 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 479 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 480 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 481 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 482 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 483 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 484 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 485 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 486 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 487 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 488 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 489 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 490 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 491 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 492 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 493 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 494 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 495 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 496 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 497 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 498 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 499 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 500 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 501 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 502 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 503 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 504 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 505 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 506 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 507 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 508 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 509 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 510 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 511 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 512 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 513 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 514 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 515 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 516 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 517 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 518 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 519 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 520 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 521 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 522 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 523 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 524 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 525 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 526 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 527 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 528 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 529 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 530 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 531 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 532 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 533 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 534 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 535 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 536 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 537 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 538 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 539 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 540 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 541 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 542 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 543 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 544 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 545 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 546 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 547 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 548 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 549 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 550 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 551 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 552 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 553 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 554 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 555 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 556 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 557 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 558 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 559 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 560 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 561 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 562 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 563 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 564 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 565 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 570 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 571 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 572 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 573 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 574 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 579 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 580 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 581 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 582 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 583 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 584 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 585 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 586 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 587 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 588 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 589 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 594 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 595 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 596 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 597 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 598 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 599 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 600 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 601 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo30_s20.cif b/soup/screen/mmifs/denovo30_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6928dd75c1794404dc1ebeb57fa5348718d0e4e1 --- /dev/null +++ b/soup/screen/mmifs/denovo30_s20.cif @@ -0,0 +1,607 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 13 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 14 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 15 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 20 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 21 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 22 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 23 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 24 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 29 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 30 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 31 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 32 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 37 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 38 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 39 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 44 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 45 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 46 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 47 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 48 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 53 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 54 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 59 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 60 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 61 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 66 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 67 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 68 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 69 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 70 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 71 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 72 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 77 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 78 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 79 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 84 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 85 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 86 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 87 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 88 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 89 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 90 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 95 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 100 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 101 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 106 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 107 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 108 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 109 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 110 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 115 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 116 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 121 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 122 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 123 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 124 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 125 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 126 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 127 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 132 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 133 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 134 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 135 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 136 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 137 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 138 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 139 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 140 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 141 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 142 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 143 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 144 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 145 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 146 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 147 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 148 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 149 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 150 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 151 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 152 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 153 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 154 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 155 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 156 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 157 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 158 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 159 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 160 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 161 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 162 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 163 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 168 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 169 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 170 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 171 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 172 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 173 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 174 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 175 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 176 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 177 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 178 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 179 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 180 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 181 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 182 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 183 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 184 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 185 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 186 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 191 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 192 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 193 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 194 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 195 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 196 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 197 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 198 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 199 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 200 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 201 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 202 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 203 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 204 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 205 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 206 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 207 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 208 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 209 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 210 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 211 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 212 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 213 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 218 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 219 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 220 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 221 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 222 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 223 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 224 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 225 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 226 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 227 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 228 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 229 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 234 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 235 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 236 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 237 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 238 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 239 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 240 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 241 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 242 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 243 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 244 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 245 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 246 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 247 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 248 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 249 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 258 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 259 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 260 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 261 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 266 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 267 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 268 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 269 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 270 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 275 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 276 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 277 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 282 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 283 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 284 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 289 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 290 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 291 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 292 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 293 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 294 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 295 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 296 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 297 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 298 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 299 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 300 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 305 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 306 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 307 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 316 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 317 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 318 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 319 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 320 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 325 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 326 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 327 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 328 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 329 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 330 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 331 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 332 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 333 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 334 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 335 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 336 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 337 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 338 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 339 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 340 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 341 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 342 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 343 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 344 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 349 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 350 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 351 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 352 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 353 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 354 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 355 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 356 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 357 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 362 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 363 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 364 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 365 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 366 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 367 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 368 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 369 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 370 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 371 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 372 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 373 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 378 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 379 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 380 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 381 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 382 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 383 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 384 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 385 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 386 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 387 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 388 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 389 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 390 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 391 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 392 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 393 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 394 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 395 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 396 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 397 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 398 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 399 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 400 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 401 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 402 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 403 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 404 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 405 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 406 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 407 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 408 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 409 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 410 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 411 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 412 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 413 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 414 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 415 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 416 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 417 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 418 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 419 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 420 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 425 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 426 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 427 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 428 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 429 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 430 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 431 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 432 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 433 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 434 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 435 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 436 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 437 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 438 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 439 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 440 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 441 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 442 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 443 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 444 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 445 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 446 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 447 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 448 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 449 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 450 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 451 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 452 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 453 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 454 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 455 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 456 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 457 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 458 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 459 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 460 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 461 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 462 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 463 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 464 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 465 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 466 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 467 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 468 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 469 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 470 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 471 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 472 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 473 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 478 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 479 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 480 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 481 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 482 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 483 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 484 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 485 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 486 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 487 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 488 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 489 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 490 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 491 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 492 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 493 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 494 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 495 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 496 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 497 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 498 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 499 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 500 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 501 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 502 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 503 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 504 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 505 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 506 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 507 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 508 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 509 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 510 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 511 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 512 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 513 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 514 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 515 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 516 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 517 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 518 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 519 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 520 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 521 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 522 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 523 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 524 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 525 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 530 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 531 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 532 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 533 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 534 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 539 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 540 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 541 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 542 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 543 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 544 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 545 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 546 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 547 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 548 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 549 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 550 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 551 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 552 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 553 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 554 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 555 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 556 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 557 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 558 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 559 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 560 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 561 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 562 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 563 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 564 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 565 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 566 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 567 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 568 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 569 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 570 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 571 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 572 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 577 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 578 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 579 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 580 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 581 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 582 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 583 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 584 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 585 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 589 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 590 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 591 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo31_s20.cif b/soup/screen/mmifs/denovo31_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..666d0e30ccba6aab3bdd0c3ea0e4d9f1712953cf --- /dev/null +++ b/soup/screen/mmifs/denovo31_s20.cif @@ -0,0 +1,619 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 15 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 16 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 17 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 18 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 19 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 24 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 25 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 26 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 31 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 32 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 33 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 34 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 35 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 36 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 37 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 42 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 43 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 48 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 49 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 50 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 51 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 52 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 53 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 54 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 59 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 60 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 61 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 62 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 63 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 64 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 65 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 66 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 67 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 68 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 69 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 70 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 71 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 72 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 73 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 74 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 75 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 76 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 77 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 78 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 79 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 80 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 81 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 82 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 83 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 84 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 85 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 86 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 87 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 88 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 89 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 90 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 91 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 92 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 93 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 94 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 95 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 96 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 97 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 98 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 99 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 100 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 101 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 102 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 103 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 104 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 105 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 106 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 107 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 108 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 109 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 110 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 111 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 112 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 113 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 114 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 115 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 116 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 117 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 118 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 119 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 120 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 121 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 122 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 123 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 124 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 125 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 126 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 127 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 128 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 129 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 130 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 131 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 132 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 133 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 134 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 135 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 136 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 137 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 138 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 139 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 140 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 141 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 142 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 143 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 144 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 145 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 146 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 147 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 148 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 149 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 150 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 151 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 152 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 153 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 154 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 155 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 156 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 157 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 158 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 159 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 160 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 161 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 162 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 163 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 164 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 165 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 166 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 167 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 168 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 169 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 170 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 171 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 172 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 173 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 174 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 175 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 176 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 177 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 178 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 179 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 180 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 185 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 186 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 187 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 188 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 189 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 190 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 191 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 192 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 193 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 194 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 195 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 200 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 201 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 206 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 207 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 208 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 209 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 210 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 211 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 212 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 217 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 218 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 219 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 220 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 221 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 226 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 227 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 228 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 229 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 230 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 231 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 232 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 233 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 234 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 235 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 236 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 237 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 238 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 239 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 240 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 241 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 242 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 243 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 244 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 245 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 246 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 247 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 248 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 249 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 250 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 251 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 252 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 253 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 254 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 255 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 256 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 257 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 258 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 259 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 260 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 261 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 266 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 267 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 268 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 269 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 270 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 271 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 272 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 273 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 274 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 275 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 276 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 277 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 278 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 279 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 284 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 285 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 286 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 287 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 288 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 289 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 290 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 291 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 292 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 293 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 294 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 295 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 296 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 297 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 298 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 299 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 300 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 305 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 306 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 307 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 308 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 309 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 314 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 315 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 316 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 317 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 318 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 319 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 320 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 321 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 322 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 323 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 328 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 329 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 330 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 331 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 332 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 333 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 334 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 335 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 336 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 337 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 338 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 339 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 340 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 341 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 342 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 343 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 344 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 345 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 346 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 347 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 348 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 353 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 354 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 355 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 356 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 357 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 358 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 359 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 360 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 361 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 362 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 363 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 364 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 365 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 366 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 371 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 372 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 373 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 374 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 375 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 376 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 377 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 378 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 379 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 380 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 381 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 382 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 383 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 384 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 385 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 386 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 387 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 388 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 389 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 390 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 391 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 392 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 393 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 394 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 395 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 396 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 397 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 398 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 399 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 400 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 401 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 402 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 403 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 404 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 405 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 406 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 407 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 408 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 409 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 410 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 411 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 412 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 413 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 414 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 415 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 416 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 417 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 418 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 419 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 420 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 421 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 422 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 423 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 424 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 425 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 426 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 427 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 428 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 429 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 430 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 431 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 432 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 433 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 434 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 435 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 436 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 437 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 438 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 439 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 440 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 441 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 442 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 443 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 444 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 445 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 446 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 447 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 448 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 449 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 450 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 451 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 452 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 453 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 454 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 455 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 456 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 457 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 458 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 459 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 460 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 461 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 462 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 463 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 464 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 465 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 466 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 467 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 468 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 469 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 470 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 471 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 472 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 473 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 474 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 475 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 476 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 477 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 478 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 479 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 480 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 481 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 482 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 483 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 484 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 485 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 486 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 487 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 488 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 489 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 490 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 491 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 492 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 493 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 494 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 495 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 496 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 497 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 498 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 499 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 500 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 501 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 502 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 503 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 504 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 505 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 506 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 507 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 508 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 509 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 510 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 511 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 512 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 513 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 514 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 515 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 516 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 517 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 518 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 519 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 520 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 521 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 522 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 523 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 524 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 525 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 526 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 527 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 528 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 529 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 530 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 531 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 532 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 533 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 534 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 535 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 536 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 537 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 538 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 539 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 540 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 541 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 542 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 543 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 544 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 545 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 546 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 547 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 548 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 549 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 550 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 551 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 552 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 553 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 554 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 555 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 556 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 557 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 558 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 559 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 560 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 561 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 562 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 563 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 564 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 565 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 566 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 567 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 572 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 573 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 574 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 579 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 580 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 585 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 586 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 587 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 588 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 589 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 594 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 595 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 596 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 597 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 598 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 599 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 600 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 601 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 602 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 603 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo32_s20.cif b/soup/screen/mmifs/denovo32_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..07a681603a940589459504a8ed170dbb1b0400ff --- /dev/null +++ b/soup/screen/mmifs/denovo32_s20.cif @@ -0,0 +1,604 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 17 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 18 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 19 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 24 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 25 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 26 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 31 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 32 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 33 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 38 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 39 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 40 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 41 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 42 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 43 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 44 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 45 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 46 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 47 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 48 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 49 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 50 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 51 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 52 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 53 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 54 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 55 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 56 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 57 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 58 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 59 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 72 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 77 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 78 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 79 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 80 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 81 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 86 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 87 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 88 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 89 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 90 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 95 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 96 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 97 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 98 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 99 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 100 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 101 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 106 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 107 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 108 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 109 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 110 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 111 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 112 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 113 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 114 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 115 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 116 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 121 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 126 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 127 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 128 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 137 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 138 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 139 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 140 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 141 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 146 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 147 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 148 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 149 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 150 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 155 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 156 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 161 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 162 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 163 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 164 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 165 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 170 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 171 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 172 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 173 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 174 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 179 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 180 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 185 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 186 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 187 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 188 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 189 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 190 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 191 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 192 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 193 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 194 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 195 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 196 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 197 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 198 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 203 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 204 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 205 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 206 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 207 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 208 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 209 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 214 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 215 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 216 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 217 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 218 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 219 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 220 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 221 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 222 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 227 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 228 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 229 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 230 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 231 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 232 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 233 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 234 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 243 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 244 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 245 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 246 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 247 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 248 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 249 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 250 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 251 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 252 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 253 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 254 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 255 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 260 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 261 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 262 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 263 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 264 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 265 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 266 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 267 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 268 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 269 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 270 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 271 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 272 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 273 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 274 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 275 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 276 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 277 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 278 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 279 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 280 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 281 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 282 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 283 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 284 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 285 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 286 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 287 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 288 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 289 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 294 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 295 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 296 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 297 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 298 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 299 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 300 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 305 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 306 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 307 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 308 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 309 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 310 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 311 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 312 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 313 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 314 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 315 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 316 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 317 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 318 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 319 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 324 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 325 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 326 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 327 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 328 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 329 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 338 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 339 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 340 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 341 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 342 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 343 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 344 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 345 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 346 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 347 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 348 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 349 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 350 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 351 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 352 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 353 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 354 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 355 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 356 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 357 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 358 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 359 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 360 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 361 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 362 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 363 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 364 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 369 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 370 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 371 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 372 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 373 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 374 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 375 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 376 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 377 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 378 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 379 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 380 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 381 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 382 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 387 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 388 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 389 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 390 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 391 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 392 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 393 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 394 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 395 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 396 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 397 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 398 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 399 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 400 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 401 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 402 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 407 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 408 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 409 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 410 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 411 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 412 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 413 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 414 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 415 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 416 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 417 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 418 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 419 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 420 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 421 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 422 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 423 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 424 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 425 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 426 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 427 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 428 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 429 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 430 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 431 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 432 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 437 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 438 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 439 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 440 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 441 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 442 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 443 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 444 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 445 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 446 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 447 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 448 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 449 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 450 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 451 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 452 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 453 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 454 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 455 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 460 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 461 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 462 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 463 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 464 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 465 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 466 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 467 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 468 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 469 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 470 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 471 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 472 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 477 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 478 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 479 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 480 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 481 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 482 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 483 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 484 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 485 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 486 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 487 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 488 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 489 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 490 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 491 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 492 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 493 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 494 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 495 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 496 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 497 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 498 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 499 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 500 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 501 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 502 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 503 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 504 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 505 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 506 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 507 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 508 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 509 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 510 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 515 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 516 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 517 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 518 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 519 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 520 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 521 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 522 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 523 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 524 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 529 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 530 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 531 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 532 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 533 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 534 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 535 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 536 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 537 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 538 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 539 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 540 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 541 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 542 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 543 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 544 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 545 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 546 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 547 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 548 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 549 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 550 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 551 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 552 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 553 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 554 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 555 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 556 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 557 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 558 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 559 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 560 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 561 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 562 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 563 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 564 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 565 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 566 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 567 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 568 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 569 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 570 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 571 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 572 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 573 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 574 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 575 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 576 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 577 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 578 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 579 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 580 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 581 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 582 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 583 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 584 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 585 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo33_s20.cif b/soup/screen/mmifs/denovo33_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..af10d0f38f6df6c6d6d75f42fd0066bc54a565d3 --- /dev/null +++ b/soup/screen/mmifs/denovo33_s20.cif @@ -0,0 +1,587 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 15 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 16 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 17 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 18 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 19 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 20 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 21 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 26 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 27 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 28 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 33 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 34 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 35 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 40 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 41 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 42 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 43 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 48 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 49 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 50 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 51 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 52 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 57 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 58 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 59 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 60 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 61 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 62 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 63 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 64 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 65 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 66 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 67 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 68 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 69 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 74 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 75 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 76 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 77 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 78 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 79 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 80 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 81 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 82 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 83 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 84 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 85 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 86 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 87 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 88 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 89 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 90 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 91 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 92 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 93 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 94 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 95 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 96 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 97 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 98 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 99 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 100 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 101 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 102 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 103 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 104 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 105 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 106 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 107 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 112 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 113 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 114 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 115 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 116 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 117 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 118 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 119 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 120 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 125 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 126 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 127 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 128 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 129 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 134 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 135 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 136 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 137 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 142 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 143 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 144 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 145 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 146 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 147 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 148 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 149 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 150 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 151 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 152 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 161 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 162 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 163 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 164 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 165 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 170 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 171 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 172 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 173 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 174 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 175 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 176 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 177 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 178 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 179 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 180 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 181 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 182 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 183 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 184 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 189 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 190 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 195 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 196 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 197 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 198 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 199 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 200 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 201 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 206 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 207 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 208 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 209 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 210 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 211 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 212 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 213 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 214 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 215 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 216 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 225 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 226 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 227 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 232 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 233 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 234 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 239 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 240 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 241 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 242 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 243 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 244 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 245 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 246 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 247 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 248 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 249 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 250 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 251 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 252 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 253 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 254 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 255 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 260 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 265 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 266 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 267 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 272 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 273 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 274 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 275 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 276 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 277 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 278 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 283 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 284 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 285 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 286 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 287 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 288 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 289 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 290 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 291 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 292 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 293 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 294 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 295 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 296 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 297 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 298 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 299 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 300 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 301 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 302 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 303 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 304 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 305 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 306 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 307 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 308 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 309 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 310 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 311 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 316 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 317 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 318 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 323 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 328 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 329 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 330 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 331 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 332 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 333 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 334 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 335 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 336 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 337 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 338 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 339 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 340 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 341 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 342 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 343 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 344 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 345 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 346 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 347 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 348 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 349 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 350 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 351 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 356 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 357 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 358 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 359 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 360 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 361 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 362 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 363 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 364 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 365 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 366 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 367 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 368 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 369 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 374 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 375 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 376 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 385 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 386 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 387 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 388 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 397 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 398 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 399 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 400 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 401 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 406 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 407 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 412 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 413 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 414 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 415 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 416 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 417 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 418 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 419 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 420 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 421 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 422 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 423 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 424 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 425 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 426 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 427 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 428 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 429 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 430 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 431 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 436 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 437 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 438 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 443 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 444 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 445 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 446 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 451 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 452 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 453 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 454 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 455 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 456 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 457 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 458 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 459 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 460 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 461 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 462 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 463 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 464 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 465 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 466 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 467 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 468 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 469 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 470 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 471 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 472 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 473 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 474 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 475 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 476 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 477 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 478 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 483 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 484 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 485 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 486 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 487 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 488 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 489 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 490 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 491 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 492 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 493 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 494 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 495 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 496 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 497 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 498 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 499 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 500 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 501 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 502 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 503 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 504 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 505 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 506 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 507 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 508 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 509 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 510 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 515 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 516 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 517 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 518 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 519 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 520 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 521 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 522 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 523 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 524 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 525 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 526 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 527 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 528 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 529 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 530 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 531 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 532 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 533 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 534 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 535 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 536 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 537 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 538 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 539 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 540 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 545 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 546 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 547 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 552 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 553 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 554 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 559 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 560 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 561 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 566 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 567 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 568 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 569 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 570 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 571 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo34_s20.cif b/soup/screen/mmifs/denovo34_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b327b910498419a1d93226d460351fc505fa66eb --- /dev/null +++ b/soup/screen/mmifs/denovo34_s20.cif @@ -0,0 +1,603 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 15 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 16 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 17 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 18 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 19 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 24 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 25 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 30 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 31 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 32 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 33 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 34 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 39 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 40 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 41 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 46 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 47 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 52 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 53 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 54 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 55 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 56 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 57 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 58 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 59 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 60 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 61 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 62 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 63 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 64 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 69 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 70 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 71 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 72 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 73 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 74 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 75 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 84 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 85 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 86 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 87 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 88 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 89 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 90 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 95 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 100 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 101 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 102 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 103 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 104 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 105 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 106 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 107 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 108 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 109 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 110 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 111 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 112 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 113 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 118 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 119 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 120 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 121 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 122 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 123 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 124 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 125 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 126 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 127 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 128 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 129 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 130 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 131 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 132 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 133 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 134 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 135 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 136 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 137 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 138 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 139 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 140 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 141 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 142 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 147 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 148 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 149 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 150 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 151 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 156 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 157 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 158 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 159 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 160 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 161 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 162 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 163 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 164 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 165 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 166 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 167 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 172 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 173 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 174 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 175 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 176 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 181 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 182 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 183 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 188 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 189 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 190 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 195 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 196 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 197 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 202 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 203 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 204 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 205 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 206 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 207 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 208 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 209 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 210 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 211 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 212 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 213 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 214 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 215 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 216 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 217 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 218 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 219 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 220 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 225 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 226 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 227 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 228 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 233 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 234 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 239 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 240 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 241 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 242 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 247 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 248 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 249 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 250 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 251 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 252 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 253 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 258 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 259 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 260 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 265 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 266 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 267 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 268 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 269 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 270 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 271 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 272 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 273 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 274 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 275 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 276 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 277 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 278 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 279 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 280 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 281 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 282 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 283 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 288 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 289 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 290 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 291 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 296 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 297 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 298 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 299 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 300 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 301 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 302 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 303 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 304 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 305 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 306 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 307 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 308 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 309 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 310 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 311 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 312 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 317 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 318 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 319 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 320 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 321 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 322 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 323 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 324 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 325 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 326 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 327 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 328 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 329 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 330 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 331 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 332 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 333 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 334 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 335 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 336 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 337 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 342 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 343 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 344 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 345 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 346 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 347 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 348 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 349 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 350 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 351 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 352 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 353 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 354 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 355 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 356 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 357 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 362 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 367 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 368 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 369 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 370 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 371 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 372 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 373 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 374 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 375 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 376 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 377 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 378 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 379 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 380 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 381 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 382 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 383 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 384 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 393 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 394 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 395 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 396 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 397 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 398 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 399 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 404 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 405 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 406 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 411 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 416 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 417 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 418 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 419 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 420 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 425 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 426 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 431 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 432 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 433 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 434 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 435 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 436 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 437 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 438 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 439 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 440 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 441 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 442 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 443 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 444 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 445 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 446 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 451 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 452 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 453 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 454 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 455 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 456 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 457 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 458 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 459 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 460 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 465 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 466 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 467 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 468 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 469 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 470 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 471 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 472 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 473 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 474 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 475 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 476 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 477 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 482 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 483 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 484 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 485 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 486 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 491 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 492 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 497 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 498 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 499 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 500 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 501 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 506 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 507 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 508 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 509 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 510 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 511 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 512 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 513 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 514 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 519 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 520 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 521 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 522 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 527 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 528 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 529 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 530 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 535 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 536 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 537 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 542 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 543 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 544 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 545 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 546 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 547 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 548 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 549 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 550 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 555 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 556 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 557 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 558 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 559 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 560 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 561 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 562 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 563 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 564 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 565 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 566 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 567 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 568 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 569 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 570 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 571 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 572 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 573 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 574 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 575 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 576 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 577 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 578 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 579 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 580 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 581 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 582 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 583 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 584 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 585 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 586 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 587 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo35_s20.cif b/soup/screen/mmifs/denovo35_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d681c2f1b1efa4ed0db2b298d415ed174c34f28f --- /dev/null +++ b/soup/screen/mmifs/denovo35_s20.cif @@ -0,0 +1,620 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 22 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 23 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 24 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 25 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 26 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 31 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 32 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 33 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 38 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 39 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 40 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 45 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 46 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 47 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 52 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 53 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 54 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 55 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 56 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 61 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 62 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 67 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 68 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 69 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 78 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 79 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 80 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 81 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 82 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 87 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 88 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 89 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 94 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 95 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 96 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 97 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 98 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 103 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 104 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 105 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 106 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 107 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 108 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 109 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 110 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 111 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 112 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 113 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 114 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 119 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 120 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 121 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 122 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 123 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 124 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 125 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 130 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 135 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 136 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 137 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 138 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 139 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 148 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 149 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 150 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 155 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 156 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 157 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 158 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 159 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 160 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 161 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 166 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 167 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 168 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 169 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 170 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 171 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 172 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 173 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 174 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 175 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 176 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 177 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 178 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 179 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 180 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 181 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 182 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 183 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 184 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 185 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 186 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 187 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 188 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 189 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 190 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 191 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 192 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 193 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 194 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 195 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 196 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 197 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 198 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 199 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 200 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 201 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 202 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 203 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 204 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 205 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 206 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 207 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 208 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 209 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 210 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 211 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 212 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 217 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 218 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 219 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 220 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 221 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 222 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 223 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 224 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 225 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 226 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 227 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 228 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 229 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 230 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 231 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 232 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 233 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 234 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 235 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 236 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 237 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 238 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 239 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 240 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 241 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 242 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 243 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 244 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 245 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 246 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 247 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 248 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 249 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 254 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 255 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 256 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 257 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 258 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 259 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 260 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 261 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 262 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 263 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 264 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 265 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 266 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 267 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 268 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 269 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 270 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 275 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 276 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 277 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 278 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 283 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 284 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 285 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 286 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 287 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 288 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 289 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 294 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 295 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 296 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 297 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 298 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 303 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 304 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 305 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 306 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 307 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 308 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 309 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 310 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 311 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 312 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 317 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 318 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 319 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 320 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 321 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 322 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 323 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 324 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 325 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 326 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 327 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 328 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 329 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 330 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 331 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 332 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 333 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 334 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 335 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 336 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 337 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 338 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 339 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 340 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 341 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 342 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 343 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 344 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 345 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 346 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 347 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 348 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 349 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 350 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 351 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 356 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 357 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 358 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 359 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 360 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 361 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 362 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 363 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 364 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 365 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 366 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 367 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 368 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 369 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 370 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 371 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 372 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 373 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 378 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 379 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 384 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 385 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 386 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 387 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 388 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 389 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 390 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 391 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 392 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 393 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 394 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 395 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 396 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 397 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 398 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 399 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 400 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 401 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 402 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 403 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 404 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 405 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 406 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 411 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 412 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 413 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 414 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 415 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 416 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 417 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 418 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 419 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 420 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 421 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 422 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 423 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 428 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 429 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 430 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 431 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 432 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 437 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 438 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 439 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 440 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 441 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 442 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 443 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 444 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 445 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 446 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 447 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 448 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 449 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 450 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 451 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 452 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 453 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 454 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 455 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 456 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 457 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 458 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 459 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 460 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 461 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 462 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 463 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 464 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 465 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 466 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 467 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 468 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 469 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 470 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 471 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 472 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 473 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 474 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 475 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 476 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 477 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 478 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 479 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 480 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 481 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 482 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 483 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 484 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 485 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 486 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 487 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 488 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 489 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 494 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 495 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 496 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 497 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 498 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 499 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 500 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 501 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 502 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 503 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 504 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 505 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 506 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 507 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 508 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 509 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 510 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 511 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 512 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 513 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 514 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 515 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 516 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 517 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 518 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 519 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 520 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 521 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 522 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 523 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 524 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 525 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 526 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 527 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 528 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 529 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 530 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 531 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 532 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 533 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 534 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 535 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 536 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 537 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 538 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 539 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 540 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 541 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 542 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 543 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 544 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 545 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 546 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 547 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 548 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 549 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 550 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 551 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 552 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 553 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 554 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 555 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 556 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 557 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 558 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 559 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 560 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 561 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 562 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 563 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 564 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 565 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 566 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 567 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 568 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 569 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 570 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 571 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 572 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 573 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 574 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 579 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 580 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 581 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 582 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 583 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 584 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 585 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 586 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 587 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 588 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 593 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 594 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 595 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 596 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 597 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 598 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 599 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 600 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 601 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 602 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 603 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 604 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo36_s20.cif b/soup/screen/mmifs/denovo36_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f87d406a8adad0ca857d592ab54280b6e65a9fba --- /dev/null +++ b/soup/screen/mmifs/denovo36_s20.cif @@ -0,0 +1,602 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 15 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 16 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 17 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 22 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 23 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 24 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 43 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 44 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 49 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 50 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 51 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 56 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 57 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 58 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 59 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 60 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 61 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 62 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 67 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 68 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 69 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 74 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 75 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 80 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 81 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 82 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 83 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 84 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 89 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 90 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 91 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 92 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 93 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 102 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 103 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 104 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 109 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 110 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 111 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 112 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 113 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 118 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 119 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 120 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 121 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 122 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 127 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 128 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 129 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 130 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 135 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 136 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 137 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 142 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 143 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 144 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 145 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 146 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 151 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 152 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 153 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 154 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 155 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 156 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 157 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 162 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 163 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 164 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 169 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 170 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 171 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 176 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 177 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 178 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 179 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 180 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 185 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 186 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 187 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 188 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 189 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 190 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 191 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 192 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 193 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 194 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 195 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 196 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 197 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 198 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 199 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 200 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 201 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 202 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 203 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 204 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 205 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 206 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 207 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 208 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 209 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 210 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 211 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 212 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 213 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 214 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 215 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 216 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 217 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 218 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 219 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 220 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 221 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 222 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 223 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 224 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 225 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 226 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 227 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 228 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 229 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 230 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 231 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 232 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 233 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 234 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 235 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 236 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 237 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 238 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 239 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 240 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 241 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 242 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 243 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 244 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 245 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 246 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 247 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 248 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 249 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 250 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 251 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 252 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 253 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 254 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 255 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 256 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 257 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 258 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 259 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 260 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 261 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 262 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 263 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 264 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 265 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 266 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 267 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 268 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 269 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 270 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 271 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 272 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 273 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 274 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 275 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 276 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 277 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 278 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 279 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 280 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 281 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 282 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 283 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 284 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 285 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 286 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 287 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 296 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 297 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 298 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 299 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 300 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 305 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 306 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 307 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 308 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 309 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 310 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 311 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 312 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 313 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 314 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 315 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 316 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 317 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 318 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 319 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 320 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 321 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 322 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 323 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 324 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 325 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 326 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 327 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 328 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 329 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 330 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 331 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 332 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 333 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 334 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 335 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 336 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 337 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 338 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 339 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 340 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 341 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 342 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 343 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 344 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 345 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 346 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 347 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 348 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 349 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 350 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 351 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 352 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 353 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 354 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 355 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 356 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 357 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 358 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 359 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 360 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 361 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 362 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 363 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 364 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 365 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 366 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 367 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 368 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 369 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 370 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 371 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 372 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 373 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 374 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 375 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 376 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 377 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 378 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 379 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 380 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 381 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 382 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 383 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 384 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 385 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 386 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 387 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 388 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 389 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 390 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 391 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 392 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 393 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 394 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 395 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 396 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 397 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 398 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 399 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 400 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 401 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 402 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 403 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 404 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 405 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 406 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 407 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 408 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 409 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 410 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 411 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 412 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 413 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 414 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 415 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 416 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 417 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 418 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 419 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 420 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 421 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 422 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 423 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 424 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 425 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 426 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 427 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 428 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 429 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 430 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 431 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 432 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 433 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 434 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 435 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 436 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 437 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 438 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 439 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 444 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 445 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 446 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 447 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 452 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 453 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 454 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 455 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 456 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 457 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 458 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 459 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 460 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 461 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 462 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 463 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 464 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 465 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 466 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 467 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 468 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 473 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 474 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 475 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 476 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 477 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 478 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 479 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 480 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 481 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 482 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 483 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 484 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 485 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 486 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 487 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 488 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 489 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 490 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 491 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 492 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 493 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 494 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 499 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 500 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 501 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 506 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 515 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 516 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 517 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 518 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 519 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 520 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 521 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 526 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 527 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 528 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 529 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 530 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 531 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 532 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 533 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 534 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 535 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 536 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 537 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 538 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 539 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 540 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 541 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 542 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 543 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 544 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 545 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 546 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 547 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 548 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 549 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 550 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 551 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 552 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 553 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 554 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 555 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 556 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 557 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 558 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 563 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 564 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 565 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 566 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 567 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 568 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 569 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 570 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 571 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 572 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 573 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 574 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 575 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 576 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 577 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 578 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 579 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 580 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 581 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 582 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 583 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 584 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 585 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 586 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo37_s20.cif b/soup/screen/mmifs/denovo37_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..25ca78d060d5d96e83317987645939f25223e334 --- /dev/null +++ b/soup/screen/mmifs/denovo37_s20.cif @@ -0,0 +1,599 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 11 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 12 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 13 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 18 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 19 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 20 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 21 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 26 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 27 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 28 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 33 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 38 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 39 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 40 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 45 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 46 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 47 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 52 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 53 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 54 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 55 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 56 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 57 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 58 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 59 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 60 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 61 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 62 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 63 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 64 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 65 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 66 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 67 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 68 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 69 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 70 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 71 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 72 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 73 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 74 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 75 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 76 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 77 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 78 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 79 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 80 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 81 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 82 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 83 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 84 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 85 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 86 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 87 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 88 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 89 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 90 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 91 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 92 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 93 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 98 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 99 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 100 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 101 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 102 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 103 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 104 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 105 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 106 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 107 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 108 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 109 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 110 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 111 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 112 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 113 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 114 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 115 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 116 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 117 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 118 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 119 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 120 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 121 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 122 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 123 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 124 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 125 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 126 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 127 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 128 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 129 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 130 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 131 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 132 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 133 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 134 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 135 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 136 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 137 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 138 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 139 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 140 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 141 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 142 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 143 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 144 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 145 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 150 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 151 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 152 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 153 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 154 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 155 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 156 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 157 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 158 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 159 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 160 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 161 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 162 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 163 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 164 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 165 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 166 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 167 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 168 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 169 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 170 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 175 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 176 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 177 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 178 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 179 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 180 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 181 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 182 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 183 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 184 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 185 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 186 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 187 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 188 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 189 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 190 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 191 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 192 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 193 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 194 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 195 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 196 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 197 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 198 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 199 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 200 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 205 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 206 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 207 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 212 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 213 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 214 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 215 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 216 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 217 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 218 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 223 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 224 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 225 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 226 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 227 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 228 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 229 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 230 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 231 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 232 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 233 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 234 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 235 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 236 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 241 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 242 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 243 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 248 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 249 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 250 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 251 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 252 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 257 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 258 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 259 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 264 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 265 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 266 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 267 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 268 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 269 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 270 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 271 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 272 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 273 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 278 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 279 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 280 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 281 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 282 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 283 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 284 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 285 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 286 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 287 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 288 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 293 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 294 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 295 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 296 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 297 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 298 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 299 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 304 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 305 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 306 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 307 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 308 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 309 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 310 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 315 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 316 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 317 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 322 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 323 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 324 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 325 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 326 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 327 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 328 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 333 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 334 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 335 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 336 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 337 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 338 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 339 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 344 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 345 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 346 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 347 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 348 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 349 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 350 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 351 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 352 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 353 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 354 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 355 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 356 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 361 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 362 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 363 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 364 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 369 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 370 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 371 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 372 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 373 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 374 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 379 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 380 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 381 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 382 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 383 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 388 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 389 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 390 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 391 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 392 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 397 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 398 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 403 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 404 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 405 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 406 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 407 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 408 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 409 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 410 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 411 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 416 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 417 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 418 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 419 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 420 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 421 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 422 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 423 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 424 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 425 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 426 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 427 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 428 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 429 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 430 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 431 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 432 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 433 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 434 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 435 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 436 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 437 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 438 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 439 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 440 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 441 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 442 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 443 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 444 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 445 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 446 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 447 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 448 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 449 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 450 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 451 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 452 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 453 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 454 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 455 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 456 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 461 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 462 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 463 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 464 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 465 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 466 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 467 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 468 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 469 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 470 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 471 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 472 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 473 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 474 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 475 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 476 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 477 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 478 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 479 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 480 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 481 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 482 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 483 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 484 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 485 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 486 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 487 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 488 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 489 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 490 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 491 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 492 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 493 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 494 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 495 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 496 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 497 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 498 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 499 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 500 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 501 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 502 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 503 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 504 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 505 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 506 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 507 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 508 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 509 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 510 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 511 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 512 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 513 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 514 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 515 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 516 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 517 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 518 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 519 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 520 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 521 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 522 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 523 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 524 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 529 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 530 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 531 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 532 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 533 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 534 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 535 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 536 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 537 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 538 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 539 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 540 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 541 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 542 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 543 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 544 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 545 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 546 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 547 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 548 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 549 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 550 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 551 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 552 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 553 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 554 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 555 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 556 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 557 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 558 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 559 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 560 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 561 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 562 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 563 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 564 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 565 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 566 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 567 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 568 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 569 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 570 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 571 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 572 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 573 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 574 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 575 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 576 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 577 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 578 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 579 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 580 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 581 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 582 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 583 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo38_s20.cif b/soup/screen/mmifs/denovo38_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..af2d690a4bade16899171b25d9c72a22ce277526 --- /dev/null +++ b/soup/screen/mmifs/denovo38_s20.cif @@ -0,0 +1,573 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 23 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 24 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 25 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 26 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 31 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 32 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 33 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 34 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 35 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 40 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 41 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 42 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 43 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 44 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 49 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 54 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 55 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 56 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 57 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 62 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 63 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 64 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 69 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 70 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 75 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 76 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 77 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 82 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 83 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 84 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 85 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 86 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 87 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 88 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 89 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 90 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 91 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 92 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 93 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 94 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 95 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 96 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 97 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 102 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 103 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 104 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 109 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 110 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 111 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 120 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 121 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 122 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 123 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 124 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 125 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 126 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 127 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 128 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 129 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 130 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 131 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 132 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 133 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 134 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 135 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 136 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 137 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 138 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 139 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 140 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 141 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 142 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 143 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 144 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 145 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 146 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 147 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 148 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 149 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 150 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 151 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 152 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 153 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 154 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 155 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 156 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 157 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 158 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 159 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 160 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 161 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 162 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 163 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 164 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 165 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 166 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 167 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 168 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 169 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 170 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 171 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 172 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 173 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 174 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 175 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 176 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 177 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 178 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 179 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 180 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 181 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 182 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 183 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 184 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 185 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 186 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 187 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 188 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 189 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 190 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 191 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 192 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 193 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 194 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 195 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 196 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 197 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 198 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 199 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 200 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 201 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 202 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 203 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 204 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 205 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 206 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 207 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 208 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 209 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 210 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 211 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 212 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 213 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 214 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 215 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 216 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 217 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 222 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 227 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 228 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 229 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 230 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 231 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 232 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 233 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 234 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 235 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 236 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 237 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 238 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 239 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 240 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 241 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 242 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 243 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 244 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 245 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 246 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 247 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 248 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 249 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 250 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 251 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 252 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 253 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 254 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 255 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 256 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 257 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 258 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 259 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 260 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 261 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 262 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 263 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 264 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 265 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 266 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 267 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 268 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 269 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 270 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 271 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 272 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 273 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 274 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 275 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 276 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 277 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 278 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 279 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 280 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 281 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 282 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 283 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 284 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 285 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 286 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 287 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 288 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 289 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 290 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 291 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 292 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 293 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 294 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 295 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 296 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 297 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 298 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 299 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 300 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 301 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 302 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 303 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 304 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 305 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 306 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 307 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 308 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 309 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 310 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 311 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 312 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 313 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 314 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 315 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 316 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 317 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 318 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 319 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 320 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 321 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 322 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 323 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 324 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 325 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 326 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 327 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 328 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 329 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 330 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 331 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 332 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 333 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 334 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 335 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 336 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 337 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 338 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 339 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 340 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 341 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 342 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 343 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 344 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 345 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 346 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 347 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 348 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 349 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 350 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 351 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 352 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 353 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 354 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 355 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 356 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 357 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 358 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 359 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 360 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 361 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 362 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 363 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 364 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 365 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 366 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 367 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 368 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 369 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 370 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 371 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 372 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 373 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 374 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 375 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 376 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 377 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 378 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 383 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 384 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 385 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 386 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 387 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 388 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 389 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 390 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 391 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 392 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 393 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 394 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 395 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 396 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 397 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 398 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 399 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 400 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 401 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 402 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 403 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 404 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 405 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 406 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 407 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 408 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 409 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 410 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 411 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 412 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 413 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 414 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 415 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 416 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 417 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 418 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 419 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 420 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 421 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 422 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 423 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 424 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 425 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 426 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 427 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 428 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 429 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 430 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 431 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 432 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 433 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 434 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 435 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 436 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 437 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 438 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 439 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 440 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 441 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 442 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 443 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 444 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 445 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 446 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 447 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 448 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 449 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 450 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 451 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 452 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 453 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 454 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 455 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 456 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 457 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 458 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 459 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 460 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 461 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 462 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 463 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 464 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 465 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 466 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 467 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 468 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 469 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 470 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 471 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 472 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 473 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 474 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 475 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 476 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 477 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 478 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 479 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 480 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 481 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 482 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 483 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 484 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 485 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 486 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 487 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 488 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 489 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 490 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 491 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 492 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 493 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 494 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 495 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 496 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 497 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 498 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 499 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 500 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 501 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 502 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 503 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 504 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 505 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 506 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 507 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 508 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 509 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 510 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 511 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 512 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 513 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 514 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 515 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 520 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 521 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 522 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 523 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 524 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 525 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 526 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 527 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 528 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 529 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 530 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 531 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 532 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 533 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 534 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 535 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 536 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 537 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 538 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 539 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 540 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 541 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 542 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 543 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 544 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 545 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 546 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 547 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 548 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 549 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 550 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 551 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 552 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 553 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 554 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 555 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 556 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 557 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo39_s20.cif b/soup/screen/mmifs/denovo39_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..e0191f428b5fd9198580588873565c54276560be --- /dev/null +++ b/soup/screen/mmifs/denovo39_s20.cif @@ -0,0 +1,623 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 13 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 14 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 15 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 20 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 21 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 22 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 27 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 28 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 29 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 34 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 35 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 36 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 37 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 38 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 43 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 44 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 45 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 50 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 51 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 52 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 57 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 58 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 59 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 64 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 65 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 66 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 67 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 68 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 69 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 70 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 75 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 76 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 77 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 78 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 79 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 80 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 81 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 86 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 87 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 88 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 93 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 94 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 95 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 96 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 97 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 98 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 99 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 100 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 101 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 102 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 103 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 104 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 105 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 106 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 107 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 108 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 109 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 110 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 111 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 112 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 121 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 122 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 123 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 124 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 125 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 126 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 127 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 132 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 133 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 142 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 147 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 148 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 149 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 150 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 151 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 156 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 157 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 158 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 159 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 160 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 161 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 162 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 163 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 168 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 169 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 170 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 171 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 172 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 177 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 178 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 179 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 180 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 185 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 186 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 187 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 188 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 189 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 190 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 191 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 192 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 193 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 194 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 195 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 196 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 197 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 198 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 199 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 200 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 201 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 202 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 207 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 208 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 209 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 214 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 215 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 216 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 217 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 218 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 219 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 220 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 221 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 222 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 223 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 224 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 225 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 226 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 227 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 228 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 229 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 230 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 231 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 232 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 233 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 234 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 235 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 236 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 237 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 238 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 239 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 240 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 241 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 242 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 247 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 248 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 249 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 250 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 251 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 252 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 253 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 258 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 259 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 260 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 261 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 266 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 267 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 268 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 269 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 270 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 271 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 272 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 273 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 274 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 275 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 276 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 277 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 278 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 279 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 280 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 281 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 282 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 283 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 284 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 285 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 286 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 287 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 288 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 289 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 290 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 291 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 292 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 293 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 294 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 295 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 296 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 297 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 298 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 299 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 300 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 305 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 306 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 311 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 316 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 317 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 318 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 319 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 320 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 321 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 322 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 323 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 324 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 325 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 326 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 327 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 328 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 329 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 330 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 331 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 332 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 333 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 334 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 335 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 336 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 337 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 338 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 339 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 340 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 341 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 342 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 343 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 344 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 345 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 346 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 347 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 348 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 349 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 350 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 351 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 352 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 353 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 354 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 355 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 356 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 357 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 358 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 359 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 360 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 361 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 362 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 363 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 364 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 365 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 366 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 367 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 368 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 369 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 370 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 375 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 376 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 377 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 378 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 379 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 380 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 381 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 382 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 383 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 384 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 385 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 386 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 387 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 388 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 389 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 390 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 391 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 392 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 393 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 394 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 395 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 396 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 397 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 398 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 399 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 400 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 401 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 402 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 403 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 404 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 405 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 406 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 407 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 408 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 409 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 410 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 411 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 412 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 413 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 414 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 415 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 416 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 417 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 418 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 419 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 420 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 421 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 422 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 423 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 428 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 429 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 430 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 431 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 432 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 433 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 434 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 435 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 436 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 437 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 438 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 439 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 440 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 441 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 442 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 443 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 444 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 449 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 450 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 451 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 452 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 453 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 454 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 455 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 456 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 457 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 458 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 459 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 460 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 461 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 462 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 463 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 464 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 465 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 466 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 467 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 468 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 469 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 470 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 471 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 472 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 473 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 474 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 475 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 476 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 477 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 478 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 479 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 480 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 481 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 482 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 483 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 484 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 485 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 486 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 487 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 488 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 489 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 490 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 491 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 492 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 493 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 494 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 495 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 496 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 497 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 498 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 499 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 500 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 501 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 502 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 503 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 504 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 505 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 506 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 507 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 508 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 509 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 510 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 511 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 512 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 513 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 514 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 515 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 516 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 517 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 518 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 519 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 520 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 521 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 522 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 523 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 524 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 525 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 526 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 527 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 528 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 529 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 530 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 531 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 532 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 533 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 534 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 535 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 536 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 537 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 538 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 539 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 540 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 541 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 542 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 543 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 544 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 545 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 546 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 547 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 548 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 549 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 550 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 551 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 552 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 553 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 554 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 555 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 556 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 557 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 558 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 559 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 560 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 561 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 562 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 563 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 564 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 565 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 566 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 567 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 568 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 569 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 570 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 571 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 572 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 573 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 574 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 575 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 576 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 577 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 578 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 579 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 580 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 585 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 586 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 591 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 592 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 593 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 594 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 595 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 596 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 597 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 598 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 599 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 600 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 601 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 602 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 603 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 604 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 605 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 606 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 607 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo3_s20.cif b/soup/screen/mmifs/denovo3_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..25ad1e8e10336c9f0615360d0f8bdcff73873cb7 --- /dev/null +++ b/soup/screen/mmifs/denovo3_s20.cif @@ -0,0 +1,606 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 14 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 15 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 16 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 17 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 18 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 23 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 24 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 25 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 30 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 31 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 32 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 33 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 34 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 39 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 40 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 41 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 42 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 43 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 48 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 49 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 54 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 55 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 56 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 57 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 58 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 59 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 60 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 61 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 62 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 67 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 68 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 73 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 74 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 75 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 76 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 77 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 82 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 87 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 88 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 89 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 90 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 91 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 96 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 97 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 98 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 103 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 104 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 105 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 106 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 107 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 108 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 109 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 114 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 119 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 120 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 121 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 126 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 127 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 128 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 129 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 130 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 131 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 132 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 133 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 134 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 135 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 136 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 137 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 142 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 143 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 144 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 149 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 150 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 151 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 156 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 157 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 162 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 163 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 168 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 169 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 170 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 171 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 172 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 173 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 174 N N GLY A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 175 C CA GLY A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 176 C C GLY A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 177 O O GLY A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 178 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 183 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 184 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 185 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 190 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 191 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 192 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 193 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 198 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 199 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 200 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 201 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 202 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 211 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 212 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 213 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 214 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 215 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 220 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 221 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 222 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 223 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 224 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 233 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 234 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 235 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 236 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 237 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 238 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 239 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 240 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 241 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 242 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 243 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 244 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 245 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 246 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 247 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 248 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 249 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 250 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 251 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 252 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 253 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 254 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 255 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 256 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 257 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 258 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 259 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 260 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 261 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 262 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 263 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 264 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 265 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 266 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 267 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 272 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 273 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 274 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 275 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 276 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 277 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 278 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 279 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 280 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 281 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 286 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 287 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 288 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 293 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 294 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 295 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 296 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 297 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 298 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 299 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 300 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 301 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 302 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 303 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 304 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 305 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 306 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 307 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 308 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 309 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 310 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 311 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 312 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 313 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 314 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 315 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 316 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 317 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 318 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 319 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 320 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 321 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 322 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 323 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 324 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 325 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 326 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 327 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 328 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 329 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 330 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 335 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 336 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 337 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 338 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 339 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 340 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 341 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 342 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 343 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 344 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 345 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 346 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 347 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 348 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 349 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 350 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 351 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 352 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 353 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 354 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 359 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 360 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 361 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 362 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 363 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 364 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 365 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 366 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 367 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 368 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 369 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 370 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 371 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 372 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 373 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 378 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 379 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 380 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 381 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 382 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 383 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 384 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 385 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 386 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 387 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 388 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 389 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 390 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 391 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 392 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 397 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 398 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 399 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 400 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 401 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 402 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 403 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 408 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 409 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 410 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 411 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 412 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 413 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 414 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 415 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 416 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 417 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 418 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 419 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 420 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 421 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 422 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 423 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 424 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 425 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 426 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 427 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 428 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 429 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 430 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 431 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 432 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 433 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 434 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 435 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 436 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 437 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 438 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 439 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 440 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 441 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 442 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 443 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 444 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 445 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 446 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 447 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 448 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 449 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 450 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 451 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 456 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 457 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 458 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 459 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 460 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 465 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 466 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 467 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 468 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 469 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 470 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 471 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 472 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 473 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 474 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 475 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 476 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 477 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 478 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 479 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 480 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 481 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 482 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 483 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 484 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 485 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 486 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 491 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 492 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 493 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 494 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 495 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 496 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 497 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 498 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 499 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 500 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 501 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 502 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 503 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 504 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 505 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 506 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 507 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 512 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 513 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 514 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 519 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 520 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 521 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 526 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 527 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 528 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 529 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 530 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 531 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 532 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 533 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 534 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 535 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 536 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 537 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 542 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 543 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 544 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 545 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 546 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 547 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 548 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 549 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 550 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 555 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 556 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 557 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 558 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 559 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 560 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 561 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 562 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 563 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 564 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 565 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 566 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 567 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 568 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 569 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 570 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 575 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 576 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 577 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 578 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 579 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 580 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 581 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 582 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 583 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 584 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 585 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 586 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 587 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 588 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 589 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 590 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo40_s20.cif b/soup/screen/mmifs/denovo40_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..7ceb7a77c6262bf9e6b302c68fbb0f48de03dedf --- /dev/null +++ b/soup/screen/mmifs/denovo40_s20.cif @@ -0,0 +1,605 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 20 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 21 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 22 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 23 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 24 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 29 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 30 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 31 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 36 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 37 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 38 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 39 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 40 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 45 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 46 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 47 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 48 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 49 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 54 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 55 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 56 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 57 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 58 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 63 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 64 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 65 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 78 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 79 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 80 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 81 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 82 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 91 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 92 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 93 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 98 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 99 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 100 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 105 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 106 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 111 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 112 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 113 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 118 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 119 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 120 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 121 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 122 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 127 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 128 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 133 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 134 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 135 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 136 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 137 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 142 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 143 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 144 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 145 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 146 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 147 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 148 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 153 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 154 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 155 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 156 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 157 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 158 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 159 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 160 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 161 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 162 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 163 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 164 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 169 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 174 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 175 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 176 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 181 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 182 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 183 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 184 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 185 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 186 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 187 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 192 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 193 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 194 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 195 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 196 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 197 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 198 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 199 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 200 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 201 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 202 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 207 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 208 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 209 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 214 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 215 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 216 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 217 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 218 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 219 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 220 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 221 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 222 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 223 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 224 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 225 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 226 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 227 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 228 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 233 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 234 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 235 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 236 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 237 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 238 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 239 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 240 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 241 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 242 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 247 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 248 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 249 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 254 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 255 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 256 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 257 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 258 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 259 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 260 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 265 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 266 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 267 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 268 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 269 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 270 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 271 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 272 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 273 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 274 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 275 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 276 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 277 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 278 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 283 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 292 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 293 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 294 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 299 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 300 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 301 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 302 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 303 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 304 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 305 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 306 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 307 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 308 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 309 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 310 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 311 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 312 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 313 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 314 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 315 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 316 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 317 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 318 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 319 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 320 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 321 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 322 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 323 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 328 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 329 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 330 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 331 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 332 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 337 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 338 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 339 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 340 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 345 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 346 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 347 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 348 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 349 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 350 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 351 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 352 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 353 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 354 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 355 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 356 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 357 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 358 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 363 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 364 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 365 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 366 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 367 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 368 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 369 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 370 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 371 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 372 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 373 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 374 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 375 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 376 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 377 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 378 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 379 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 380 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 381 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 382 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 383 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 384 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 385 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 386 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 387 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 388 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 389 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 390 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 391 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 392 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 393 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 394 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 395 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 400 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 401 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 402 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 403 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 404 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 405 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 406 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 407 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 408 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 409 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 410 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 411 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 412 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 413 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 414 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 415 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 416 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 417 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 418 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 419 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 420 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 421 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 422 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 423 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 424 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 425 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 426 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 427 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 428 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 429 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 430 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 431 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 432 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 433 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 434 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 435 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 436 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 437 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 438 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 439 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 440 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 441 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 442 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 443 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 444 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 445 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 446 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 447 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 448 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 449 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 450 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 451 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 452 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 453 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 454 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 455 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 456 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 457 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 458 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 459 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 460 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 461 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 462 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 463 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 464 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 469 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 470 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 471 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 476 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 477 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 478 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 479 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 480 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 481 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 482 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 483 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 484 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 485 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 486 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 487 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 488 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 489 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 494 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 495 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 496 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 497 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 498 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 499 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 500 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 501 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 506 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 507 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 508 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 509 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 510 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 511 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 512 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 513 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 514 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 515 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 516 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 517 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 518 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 519 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 520 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 521 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 522 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 523 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 528 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 529 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 530 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 531 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 536 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 537 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 538 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 539 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 540 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 541 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 542 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 547 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 548 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 549 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 550 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 551 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 552 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 553 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 554 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 555 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 556 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 557 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 558 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 559 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 560 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 561 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 562 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 563 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 564 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 565 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 566 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 567 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 568 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 569 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 570 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 571 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 572 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 573 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 574 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 575 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 576 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 577 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 578 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 579 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 580 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 581 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 582 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 583 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 584 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 585 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 586 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 587 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 588 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 589 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo41_s20.cif b/soup/screen/mmifs/denovo41_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b55d4c50e9e17fb91dd78d894a7125ccbb4d158d --- /dev/null +++ b/soup/screen/mmifs/denovo41_s20.cif @@ -0,0 +1,568 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 12 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 17 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 18 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 19 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 24 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 25 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 30 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 31 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 32 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 41 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 42 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 43 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 44 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 45 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 46 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 47 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 48 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 49 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 50 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 51 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 56 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 57 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 58 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 59 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 60 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 61 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 62 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 63 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 64 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 65 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 66 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 67 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 68 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 69 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 70 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 71 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 72 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 73 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 74 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 75 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 76 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 77 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 78 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 79 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 80 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 81 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 82 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 83 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 84 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 85 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 86 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 87 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 88 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 89 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 90 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 91 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 92 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 93 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 94 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 95 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 100 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 101 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 102 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 103 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 104 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 109 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 110 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 111 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 112 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 113 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 114 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 115 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 120 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 121 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 122 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 123 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 124 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 125 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 126 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 127 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 128 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 129 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 130 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 131 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 132 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 133 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 134 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 135 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 136 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 137 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 138 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 139 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 140 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 141 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 142 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 143 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 144 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 145 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 146 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 147 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 148 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 149 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 150 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 151 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 152 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 153 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 154 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 155 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 156 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 157 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 158 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 159 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 160 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 161 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 162 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 163 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 164 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 165 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 166 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 167 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 168 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 169 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 170 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 171 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 172 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 173 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 174 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 175 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 176 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 177 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 178 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 179 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 180 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 181 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 182 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 183 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 184 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 185 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 186 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 187 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 188 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 189 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 190 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 191 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 192 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 193 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 194 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 195 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 196 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 197 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 198 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 199 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 200 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 201 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 202 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 203 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 204 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 205 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 206 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 207 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 208 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 209 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 210 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 211 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 212 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 213 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 214 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 215 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 216 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 217 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 218 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 219 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 220 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 221 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 222 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 223 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 224 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 225 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 226 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 227 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 228 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 229 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 230 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 231 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 232 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 233 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 234 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 235 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 236 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 237 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 238 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 239 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 240 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 241 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 246 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 247 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 248 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 249 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 250 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 251 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 252 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 253 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 254 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 255 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 256 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 257 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 258 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 259 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 260 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 261 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 262 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 263 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 264 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 265 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 266 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 267 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 268 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 269 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 270 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 271 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 272 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 273 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 274 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 275 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 276 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 277 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 278 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 279 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 280 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 281 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 282 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 283 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 284 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 285 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 286 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 287 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 288 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 289 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 290 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 291 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 292 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 293 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 294 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 295 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 296 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 297 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 298 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 299 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 300 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 301 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 302 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 303 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 304 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 305 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 306 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 307 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 308 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 309 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 310 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 311 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 312 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 313 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 314 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 315 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 316 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 317 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 318 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 319 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 320 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 321 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 322 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 323 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 324 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 325 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 326 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 327 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 328 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 329 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 330 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 331 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 332 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 333 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 334 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 335 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 336 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 337 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 338 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 339 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 340 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 341 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 342 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 343 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 344 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 345 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 346 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 347 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 348 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 349 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 350 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 351 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 352 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 353 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 354 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 355 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 356 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 357 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 358 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 359 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 360 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 361 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 362 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 363 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 364 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 365 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 366 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 367 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 368 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 369 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 370 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 371 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 372 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 373 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 374 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 375 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 376 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 377 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 378 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 379 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 380 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 381 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 382 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 383 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 384 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 385 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 386 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 387 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 388 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 389 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 390 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 391 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 392 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 393 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 394 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 395 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 396 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 397 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 398 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 399 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 400 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 401 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 402 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 403 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 404 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 405 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 406 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 407 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 412 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 413 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 414 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 415 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 416 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 417 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 418 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 419 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 420 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 421 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 422 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 423 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 424 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 425 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 426 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 427 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 428 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 429 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 430 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 431 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 432 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 433 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 434 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 435 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 436 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 437 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 438 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 439 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 440 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 441 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 442 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 443 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 444 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 445 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 446 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 447 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 448 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 449 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 450 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 451 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 452 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 453 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 454 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 455 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 456 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 457 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 458 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 463 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 464 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 465 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 466 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 467 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 468 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 469 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 470 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 471 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 472 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 473 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 474 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 475 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 476 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 477 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 478 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 479 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 480 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 481 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 482 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 483 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 484 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 485 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 486 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 487 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 488 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 489 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 490 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 491 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 492 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 493 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 494 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 495 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 496 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 497 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 498 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 499 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 500 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 501 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 502 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 503 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 504 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 505 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 506 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 507 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 508 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 509 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 510 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 511 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 512 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 513 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 514 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 515 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 516 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 517 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 518 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 519 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 520 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 521 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 522 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 523 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 524 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 525 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 526 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 527 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 528 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 529 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 530 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 531 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 532 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 533 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 534 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 535 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 536 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 537 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 538 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 539 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 540 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 541 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 542 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 543 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 544 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 545 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 546 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 547 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 548 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 549 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 550 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 551 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 552 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo42_s20.cif b/soup/screen/mmifs/denovo42_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c830bebbdabd20cbf52820fb225f5f53daeda355 --- /dev/null +++ b/soup/screen/mmifs/denovo42_s20.cif @@ -0,0 +1,617 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 15 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 16 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 17 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 18 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 23 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 32 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 33 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 34 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 35 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 36 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 37 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 38 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 43 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 44 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 45 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 46 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 47 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 52 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 53 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 54 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 55 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 56 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 57 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 58 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 63 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 64 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 65 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 66 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 67 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 68 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 69 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 74 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 75 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 88 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 89 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 90 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 95 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 96 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 97 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 98 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 99 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 100 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 101 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 106 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 107 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 108 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 109 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 110 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 115 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 116 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 117 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 118 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 119 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 120 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 121 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 122 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 123 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 124 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 125 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 126 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 127 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 128 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 133 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 134 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 135 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 136 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 137 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 138 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 139 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 140 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 141 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 142 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 143 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 144 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 145 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 146 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 147 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 148 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 149 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 150 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 151 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 156 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 161 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 162 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 163 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 164 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 169 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 170 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 171 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 172 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 173 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 174 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 175 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 176 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 177 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 178 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 179 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 180 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 185 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 186 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 187 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 192 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 193 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 194 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 195 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 196 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 197 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 198 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 199 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 200 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 201 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 202 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 203 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 204 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 205 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 206 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 207 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 208 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 209 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 210 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 211 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 212 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 217 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 218 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 219 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 220 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 221 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 222 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 223 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 224 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 225 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 226 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 227 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 228 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 229 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 230 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 231 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 232 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 233 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 234 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 235 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 236 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 237 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 238 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 239 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 240 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 241 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 242 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 243 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 244 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 245 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 246 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 247 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 248 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 249 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 250 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 251 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 252 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 253 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 254 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 255 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 256 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 257 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 258 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 259 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 260 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 261 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 262 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 263 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 264 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 265 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 266 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 267 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 268 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 269 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 270 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 275 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 276 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 277 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 278 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 279 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 280 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 285 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 286 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 287 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 288 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 289 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 294 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 295 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 296 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 297 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 298 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 303 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 304 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 305 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 306 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 307 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 308 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 309 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 314 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 315 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 316 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 317 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 318 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 319 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 320 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 321 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 322 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 323 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 328 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 329 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 330 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 335 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 336 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 337 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 342 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 343 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 344 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 345 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 346 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 347 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 348 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 349 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 350 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 351 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 352 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 353 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 358 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 359 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 360 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 361 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 362 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 363 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 364 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 365 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 366 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 367 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 368 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 369 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 370 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 371 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 372 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 373 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 374 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 375 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 376 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 377 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 378 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 379 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 380 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 381 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 386 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 387 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 388 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 389 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 390 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 391 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 392 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 393 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 394 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 395 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 400 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 401 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 402 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 403 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 404 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 409 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 410 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 411 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 412 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 413 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 414 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 415 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 416 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 417 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 418 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 419 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 420 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 421 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 422 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 423 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 424 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 425 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 426 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 427 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 428 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 429 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 430 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 431 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 432 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 433 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 434 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 435 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 440 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 441 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 442 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 443 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 444 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 445 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 446 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 447 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 448 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 449 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 450 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 451 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 452 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 453 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 454 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 455 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 456 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 457 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 458 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 459 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 460 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 461 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 462 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 463 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 464 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 465 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 466 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 467 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 468 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 469 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 470 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 471 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 472 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 473 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 474 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 475 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 476 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 477 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 478 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 479 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 480 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 481 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 482 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 483 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 484 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 485 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 486 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 487 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 488 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 489 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 490 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 491 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 492 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 493 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 494 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 495 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 496 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 497 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 498 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 499 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 500 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 501 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 502 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 503 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 504 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 505 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 506 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 507 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 508 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 509 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 510 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 511 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 512 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 513 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 514 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 515 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 516 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 517 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 518 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 519 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 520 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 521 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 522 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 523 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 524 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 525 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 526 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 527 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 528 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 529 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 530 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 531 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 532 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 533 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 534 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 535 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 536 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 537 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 538 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 539 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 540 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 541 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 542 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 543 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 544 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 545 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 546 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 547 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 548 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 549 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 550 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 551 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 552 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 553 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 554 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 555 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 556 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 557 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 558 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 559 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 560 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 561 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 562 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 563 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 564 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 565 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 566 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 567 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 568 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 569 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 570 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 571 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 572 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 573 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 574 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 575 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 576 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 577 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 578 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 579 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 580 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 581 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 582 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 583 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 584 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 585 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 586 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 587 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 588 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 589 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 590 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 591 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 592 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 593 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 594 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 595 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 596 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 597 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 598 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 599 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 600 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 601 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo43_s20.cif b/soup/screen/mmifs/denovo43_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5c06a367901f086392c32e4fa377d991a1c2f2a7 --- /dev/null +++ b/soup/screen/mmifs/denovo43_s20.cif @@ -0,0 +1,608 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 13 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 14 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 15 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 16 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 28 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 29 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 34 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 47 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 48 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 49 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 50 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 51 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 52 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 53 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 54 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 55 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 56 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 57 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 58 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 59 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 60 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 61 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 62 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 63 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 64 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 69 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 70 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 71 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 72 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 73 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 78 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 79 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 80 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 85 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 86 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 87 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 92 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 93 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 94 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 95 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 96 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 101 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 110 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 111 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 112 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 113 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 118 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 119 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 120 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 125 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 126 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 127 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 128 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 129 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 130 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 131 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 132 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 133 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 134 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 135 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 136 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 137 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 138 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 139 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 140 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 141 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 142 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 143 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 144 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 145 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 150 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 151 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 156 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 157 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 158 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 159 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 160 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 161 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 162 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 167 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 168 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 169 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 170 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 171 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 172 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 173 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 174 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 175 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 176 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 177 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 178 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 179 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 180 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 181 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 182 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 183 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 184 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 185 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 186 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 187 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 188 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 189 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 190 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 191 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 192 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 193 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 194 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 195 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 196 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 197 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 198 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 199 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 200 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 201 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 202 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 203 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 204 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 205 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 206 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 207 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 208 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 213 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 214 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 215 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 220 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 221 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 222 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 223 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 228 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 229 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 230 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 231 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 232 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 233 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 234 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 235 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 236 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 237 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 238 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 243 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 244 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 245 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 246 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 247 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 252 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 253 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 254 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 255 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 256 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 257 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 258 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 259 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 260 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 269 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 270 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 271 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 272 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 277 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 282 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 283 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 284 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 285 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 286 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 287 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 288 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 293 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 294 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 295 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 296 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 297 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 298 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 299 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 304 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 305 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 306 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 311 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 312 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 313 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 314 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 315 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 316 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 317 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 318 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 319 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 320 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 321 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 326 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 327 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 328 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 329 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 330 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 335 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 336 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 337 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 342 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 343 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 344 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 345 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 346 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 347 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 348 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 349 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 350 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 351 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 352 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 353 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 354 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 355 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 356 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 357 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 362 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 363 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 364 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 365 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 366 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 367 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 368 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 369 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 370 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 371 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 372 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 373 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 374 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 375 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 376 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 377 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 378 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 379 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 380 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 385 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 386 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 387 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 388 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 389 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 390 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 391 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 392 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 393 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 394 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 395 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 396 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 397 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 398 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 399 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 400 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 401 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 402 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 403 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 404 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 405 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 406 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 407 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 408 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 409 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 410 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 411 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 412 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 413 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 414 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 415 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 416 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 417 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 418 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 419 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 420 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 421 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 422 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 423 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 424 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 425 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 426 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 427 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 428 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 429 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 430 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 431 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 432 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 433 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 434 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 435 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 436 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 437 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 438 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 439 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 440 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 441 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 442 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 443 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 444 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 445 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 446 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 451 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 452 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 453 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 454 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 455 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 456 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 457 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 458 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 459 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 460 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 465 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 466 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 467 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 468 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 469 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 470 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 471 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 472 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 473 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 474 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 475 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 476 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 477 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 482 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 483 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 484 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 485 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 486 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 487 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 488 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 489 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 490 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 491 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 492 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 493 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 494 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 495 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 496 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 497 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 498 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 503 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 504 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 505 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 506 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 507 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 508 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 509 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 510 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 511 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 512 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 513 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 514 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 515 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 516 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 517 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 518 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 519 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 520 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 521 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 522 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 523 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 524 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 525 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 530 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 531 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 532 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 533 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 534 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 539 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 540 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 541 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 542 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 543 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 544 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 545 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 546 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 547 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 548 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 549 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 550 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 551 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 552 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 553 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 554 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 555 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 556 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 557 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 558 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 559 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 564 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 565 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 566 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 567 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 568 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 569 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 570 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 575 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 576 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 577 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 578 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 579 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 580 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 581 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 582 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 583 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 584 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 585 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 586 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 587 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 588 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 589 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 590 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 591 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 592 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo44_s20.cif b/soup/screen/mmifs/denovo44_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..51f3bab90e68f119dafa52fd87771ac2dea71855 --- /dev/null +++ b/soup/screen/mmifs/denovo44_s20.cif @@ -0,0 +1,575 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 23 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 24 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 25 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 26 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 27 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 32 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 33 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 42 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 43 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 44 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 45 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 46 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 47 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 48 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 49 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 50 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 55 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 56 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 57 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 58 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 59 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 60 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 61 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 62 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 63 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 64 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 65 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 66 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 67 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 68 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 69 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 70 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 71 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 72 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 73 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 74 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 75 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 76 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 77 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 78 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 79 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 80 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 81 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 82 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 83 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 84 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 85 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 86 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 87 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 88 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 89 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 90 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 91 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 92 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 93 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 94 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 95 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 96 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 97 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 98 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 99 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 100 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 101 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 102 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 103 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 104 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 105 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 106 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 107 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 108 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 109 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 110 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 111 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 112 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 113 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 114 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 115 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 116 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 117 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 118 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 119 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 120 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 121 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 122 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 123 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 124 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 125 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 126 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 127 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 128 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 129 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 130 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 131 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 132 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 133 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 134 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 135 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 136 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 137 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 138 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 139 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 140 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 141 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 142 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 143 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 144 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 145 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 146 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 147 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 148 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 149 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 150 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 151 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 152 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 153 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 154 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 155 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 156 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 157 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 158 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 159 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 160 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 161 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 162 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 163 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 164 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 165 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 166 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 167 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 168 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 169 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 170 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 171 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 172 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 173 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 174 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 179 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 180 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 181 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 182 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 183 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 184 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 185 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 186 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 187 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 188 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 189 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 190 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 191 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 192 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 193 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 194 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 195 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 196 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 197 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 198 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 199 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 200 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 201 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 202 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 203 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 204 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 205 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 206 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 207 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 208 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 213 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 214 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 215 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 216 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 217 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 218 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 219 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 220 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 221 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 222 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 223 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 224 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 229 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 230 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 231 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 236 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 237 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 238 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 239 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 240 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 241 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 242 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 243 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 244 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 245 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 246 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 251 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 252 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 261 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 262 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 263 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 264 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 265 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 266 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 267 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 268 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 269 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 270 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 271 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 272 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 273 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 274 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 275 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 276 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 277 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 278 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 279 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 280 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 281 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 282 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 283 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 284 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 285 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 286 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 287 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 288 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 293 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 294 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 295 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 296 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 297 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 298 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 299 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 300 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 301 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 306 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 307 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 308 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 309 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 310 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 311 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 312 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 313 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 314 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 315 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 316 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 317 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 318 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 319 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 320 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 321 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 322 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 323 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 324 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 325 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 330 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 331 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 332 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 333 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 334 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 335 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 336 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 337 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 338 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 339 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 340 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 341 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 346 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 347 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 348 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 349 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 350 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 351 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 352 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 353 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 354 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 355 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 360 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 361 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 362 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 363 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 364 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 365 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 366 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 367 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 368 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 369 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 370 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 371 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 372 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 373 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 374 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 375 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 376 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 377 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 378 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 379 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 380 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 381 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 382 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 383 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 384 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 385 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 386 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 387 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 388 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 389 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 390 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 391 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 392 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 393 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 394 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 395 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 396 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 397 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 398 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 399 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 400 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 401 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 402 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 403 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 404 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 405 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 406 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 407 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 408 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 409 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 410 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 411 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 412 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 413 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 414 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 415 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 416 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 417 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 418 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 419 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 424 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 425 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 426 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 427 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 428 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 429 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 430 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 431 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 432 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 433 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 434 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 435 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 436 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 437 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 438 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 439 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 440 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 441 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 442 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 443 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 444 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 445 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 446 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 447 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 448 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 449 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 454 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 455 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 456 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 457 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 458 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 463 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 464 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 465 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 470 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 471 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 472 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 473 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 474 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 475 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 476 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 481 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 482 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 483 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 488 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 489 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 490 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 491 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 492 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 493 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 494 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 495 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 496 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 497 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 498 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 499 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 500 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 501 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 502 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 503 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 504 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 509 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 510 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 511 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 516 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 517 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 518 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 519 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 520 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 521 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 522 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 523 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 524 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 525 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 526 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 527 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 528 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 529 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 530 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 531 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 532 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 533 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 534 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 535 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 536 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 537 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 538 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 539 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 540 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 541 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 542 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 543 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 544 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 545 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 546 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 547 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 548 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 549 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 550 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 551 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 552 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 553 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 554 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 555 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 556 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 557 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 558 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 559 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo45_s20.cif b/soup/screen/mmifs/denovo45_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a2b38f7ac44656075e3b3cf2e0b3b881700294e8 --- /dev/null +++ b/soup/screen/mmifs/denovo45_s20.cif @@ -0,0 +1,571 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 25 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 30 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 31 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 32 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 33 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 34 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 39 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 40 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 41 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 46 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 47 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 48 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 49 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 50 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 51 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 52 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 53 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 54 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 55 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 56 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 57 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 58 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 59 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 60 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 61 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 62 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 63 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 64 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 65 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 66 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 67 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 68 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 69 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 70 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 71 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 72 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 73 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 78 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 79 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 80 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 81 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 82 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 83 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 84 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 85 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 86 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 87 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 88 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 89 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 98 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 99 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 100 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 101 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 102 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 107 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 108 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 109 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 110 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 111 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 116 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 117 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 118 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 119 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 120 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 121 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 122 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 123 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 124 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 125 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 126 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 127 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 128 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 129 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 130 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 131 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 132 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 133 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 134 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 135 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 136 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 137 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 138 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 139 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 144 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 145 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 146 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 151 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 156 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 161 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 162 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 163 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 164 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 165 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 170 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 171 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 172 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 173 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 174 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 175 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 176 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 177 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 178 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 179 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 180 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 181 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 186 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 187 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 188 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 193 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 194 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 195 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 200 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 201 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 202 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 203 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 204 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 209 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 210 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 211 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 212 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 217 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 218 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 223 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 224 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 225 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 226 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 227 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 228 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 229 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 230 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 231 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 232 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 233 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 234 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 235 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 236 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 237 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 238 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 239 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 240 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 241 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 242 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 243 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 244 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 245 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 246 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 247 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 248 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 253 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 254 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 255 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 256 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 257 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 258 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 259 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 260 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 261 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 266 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 267 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 268 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 273 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 274 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 275 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 276 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 277 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 278 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 279 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 284 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 285 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 286 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 287 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 288 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 289 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 290 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 291 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 292 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 293 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 294 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 295 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 296 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 297 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 298 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 299 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 300 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 301 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 302 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 303 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 304 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 305 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 306 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 307 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 308 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 309 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 310 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 311 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 312 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 313 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 314 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 315 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 316 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 317 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 318 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 319 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 320 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 321 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 322 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 323 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 324 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 325 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 326 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 327 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 328 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 329 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 330 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 331 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 332 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 333 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 334 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 335 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 336 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 337 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 338 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 339 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 340 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 341 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 342 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 343 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 344 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 345 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 346 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 347 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 348 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 349 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 350 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 351 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 352 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 353 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 354 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 355 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 356 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 357 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 358 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 359 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 360 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 361 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 362 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 363 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 364 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 365 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 366 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 367 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 368 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 369 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 370 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 371 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 372 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 373 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 374 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 375 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 376 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 377 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 378 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 383 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 384 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 385 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 386 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 387 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 388 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 389 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 390 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 391 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 392 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 393 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 394 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 395 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 400 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 401 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 402 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 403 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 404 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 405 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 406 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 407 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 412 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 413 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 414 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 415 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 416 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 417 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 418 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 419 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 420 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 421 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 422 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 423 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 424 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 425 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 426 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 427 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 428 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 429 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 430 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 431 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 432 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 433 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 434 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 435 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 436 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 437 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 438 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 439 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 440 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 441 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 442 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 443 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 444 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 445 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 446 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 447 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 448 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 449 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 450 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 451 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 452 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 453 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 454 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 455 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 456 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 457 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 458 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 459 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 460 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 461 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 462 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 463 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 464 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 465 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 466 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 467 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 468 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 469 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 470 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 471 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 472 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 473 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 474 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 475 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 476 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 477 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 478 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 479 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 480 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 481 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 482 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 483 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 484 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 485 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 486 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 487 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 488 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 489 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 490 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 491 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 492 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 493 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 494 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 495 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 496 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 497 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 498 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 499 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 500 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 501 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 502 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 503 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 504 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 505 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 506 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 507 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 508 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 509 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 510 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 511 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 512 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 513 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 514 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 515 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 520 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 521 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 522 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 523 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 524 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 525 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 526 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 527 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 528 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 529 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 530 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 531 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 532 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 533 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 534 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 535 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 536 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 537 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 538 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 539 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 540 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 541 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 542 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 543 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 544 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 545 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 546 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 547 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 548 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 549 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 550 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 551 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 552 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 553 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 554 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 555 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo46_s20.cif b/soup/screen/mmifs/denovo46_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..671918e943e5c9343d20dc264f96023ac6f6fc4f --- /dev/null +++ b/soup/screen/mmifs/denovo46_s20.cif @@ -0,0 +1,627 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 19 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 20 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 21 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 26 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 27 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 28 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 43 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 44 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 45 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 46 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 47 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 52 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 53 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 54 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 63 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 64 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 65 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 70 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 71 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 72 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 73 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 74 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 79 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 80 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 81 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 82 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 87 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 88 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 89 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 102 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 103 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 104 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 105 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 106 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 107 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 108 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 109 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 110 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 115 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 116 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 117 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 122 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 123 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 124 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 125 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 126 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 127 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 128 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 133 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 134 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 135 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 140 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 141 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 142 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 143 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 148 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 149 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 150 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 155 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 156 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 157 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 158 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 167 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 168 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 169 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 174 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 175 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 176 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 177 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 178 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 179 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 180 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 181 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 182 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 183 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 184 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 185 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 186 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 187 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 188 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 189 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 190 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 191 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 192 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 197 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 198 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 199 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 200 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 201 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 202 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 203 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 204 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 205 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 206 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 207 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 212 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 213 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 214 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 215 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 216 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 217 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 218 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 219 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 220 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 221 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 222 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 223 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 224 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 229 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 230 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 231 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 232 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 237 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 238 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 239 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 244 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 249 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 250 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 251 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 252 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 253 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 254 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 255 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 260 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 261 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 262 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 263 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 264 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 265 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 266 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 267 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 268 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 269 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 270 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 271 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 272 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 273 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 274 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 275 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 276 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 277 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 278 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 279 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 280 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 281 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 282 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 287 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 288 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 289 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 290 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 291 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 292 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 293 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 294 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 295 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 296 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 297 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 298 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 299 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 300 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 301 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 302 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 303 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 304 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 305 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 306 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 307 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 308 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 309 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 310 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 311 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 312 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 313 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 314 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 315 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 316 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 317 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 318 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 319 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 320 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 321 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 322 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 323 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 324 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 325 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 326 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 327 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 328 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 329 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 330 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 335 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 336 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 337 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 338 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 339 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 340 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 341 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 342 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 343 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 344 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 345 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 346 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 347 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 348 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 349 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 350 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 351 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 352 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 353 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 354 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 355 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 356 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 357 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 358 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 359 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 360 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 361 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 362 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 363 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 364 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 365 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 366 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 367 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 368 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 369 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 370 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 371 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 372 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 373 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 374 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 375 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 376 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 377 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 378 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 379 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 380 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 381 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 382 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 383 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 384 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 385 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 386 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 387 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 388 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 389 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 390 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 391 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 392 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 393 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 394 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 395 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 396 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 397 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 398 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 399 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 400 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 401 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 402 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 403 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 404 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 405 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 406 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 407 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 408 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 409 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 410 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 411 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 412 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 413 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 414 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 415 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 416 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 417 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 418 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 419 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 420 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 425 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 426 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 427 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 428 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 429 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 430 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 431 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 432 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 433 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 434 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 435 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 436 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 437 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 438 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 439 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 440 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 441 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 442 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 443 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 444 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 445 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 446 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 447 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 448 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 449 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 450 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 451 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 452 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 453 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 454 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 455 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 456 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 457 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 458 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 459 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 460 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 461 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 462 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 463 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 464 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 465 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 466 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 467 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 468 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 469 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 470 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 471 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 472 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 473 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 474 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 475 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 476 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 477 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 478 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 479 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 480 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 481 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 482 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 483 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 484 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 485 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 486 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 487 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 488 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 489 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 490 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 491 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 492 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 493 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 494 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 495 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 496 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 497 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 498 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 499 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 500 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 501 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 502 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 503 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 504 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 505 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 506 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 507 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 508 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 509 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 510 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 511 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 512 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 513 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 514 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 515 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 516 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 517 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 518 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 519 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 520 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 521 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 522 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 523 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 524 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 525 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 526 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 527 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 528 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 529 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 530 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 531 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 532 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 533 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 534 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 535 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 536 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 537 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 538 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 539 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 540 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 541 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 542 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 543 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 544 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 545 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 546 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 547 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 548 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 549 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 550 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 551 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 552 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 553 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 554 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 555 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 556 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 557 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 558 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 559 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 560 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 561 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 562 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 563 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 564 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 565 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 566 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 567 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 568 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 569 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 570 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 571 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 572 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 573 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 574 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 575 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 576 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 577 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 578 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 579 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 580 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 581 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 582 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 583 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 584 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 585 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 586 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 587 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 588 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 589 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 590 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 591 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 592 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 593 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 594 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 595 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 596 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 597 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 598 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 599 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 600 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 601 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 602 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 603 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 604 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 605 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 606 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 607 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 608 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 609 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 610 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 611 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo47_s20.cif b/soup/screen/mmifs/denovo47_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6d6f83893a44250ba3b680b594f5d522e7788019 --- /dev/null +++ b/soup/screen/mmifs/denovo47_s20.cif @@ -0,0 +1,600 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 10 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 11 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 12 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 23 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 24 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 25 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 26 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 31 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 32 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 33 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 38 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 43 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 44 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 45 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 46 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 47 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 52 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 53 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 54 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 55 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 60 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 61 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 62 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 63 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 64 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 69 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 74 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 75 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 76 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 81 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 82 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 87 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 88 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 89 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 94 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 95 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 96 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 97 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 102 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 107 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 108 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 109 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 110 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 111 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 112 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 113 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 114 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 115 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 116 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 117 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 118 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 119 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 120 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 121 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 122 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 123 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 124 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 125 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 126 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 127 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 128 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 129 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 130 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 131 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 132 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 133 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 134 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 135 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 136 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 137 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 138 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 139 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 140 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 141 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 142 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 143 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 144 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 145 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 146 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 147 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 148 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 149 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 150 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 151 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 152 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 153 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 154 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 155 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 156 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 157 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 158 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 159 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 160 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 161 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 162 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 163 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 164 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 165 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 166 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 167 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 168 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 173 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 174 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 175 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 176 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 177 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 178 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 179 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 184 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 185 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 186 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 187 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 188 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 193 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 194 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 195 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 200 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 201 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 202 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 203 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 204 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 205 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 206 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 211 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 212 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 213 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 214 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 215 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 216 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 217 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 218 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 219 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 220 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 221 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 222 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 223 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 224 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 225 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 226 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 227 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 228 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 229 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 230 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 231 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 232 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 233 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 234 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 235 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 240 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 241 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 242 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 247 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 248 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 249 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 250 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 251 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 256 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 261 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 262 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 263 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 264 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 265 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 270 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 271 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 272 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 281 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 282 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 283 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 288 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 289 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 290 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 291 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 292 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 297 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 298 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 299 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 300 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 305 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 306 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 307 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 312 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 313 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 314 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 315 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 320 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 321 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 322 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 323 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 324 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 325 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 326 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 327 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 328 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 329 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 330 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 331 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 332 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 337 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 342 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 343 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 344 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 349 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 350 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 351 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 352 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 353 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 358 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 359 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 360 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 361 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 362 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 367 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 372 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 373 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 374 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 375 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 380 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 381 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 386 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 387 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 388 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 389 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 390 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 391 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 392 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 393 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 394 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 399 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 400 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 401 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 402 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 407 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 408 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 409 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 410 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 411 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 416 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 417 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 422 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 427 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 428 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 433 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 434 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 435 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 440 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 441 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 442 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 443 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 444 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 445 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 446 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 447 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 448 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 449 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 450 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 451 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 452 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 453 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 454 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 455 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 456 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 457 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 458 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 459 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 460 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 461 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 462 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 463 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 464 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 465 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 466 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 467 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 468 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 469 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 470 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 471 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 472 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 473 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 474 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 475 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 476 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 477 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 478 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 479 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 480 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 481 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 482 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 483 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 484 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 485 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 486 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 487 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 488 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 489 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 490 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 491 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 492 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 493 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 494 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 499 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 500 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 501 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 502 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 503 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 504 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 505 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 506 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 507 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 508 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 509 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 514 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 515 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 516 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 517 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 518 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 523 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 524 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 525 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 526 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 527 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 528 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 529 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 530 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 531 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 532 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 533 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 534 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 535 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 536 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 537 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 538 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 539 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 540 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 541 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 542 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 543 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 544 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 545 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 546 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 547 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 548 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 549 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 550 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 555 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 556 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 557 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 558 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 559 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 560 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 561 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 562 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 563 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 564 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 565 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 566 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 567 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 568 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 569 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 570 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 575 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 576 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 577 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 581 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 582 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 583 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 584 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo48_s20.cif b/soup/screen/mmifs/denovo48_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..def8bd2e6fbf20fd2d9ee3a269e5fa616663aaf9 --- /dev/null +++ b/soup/screen/mmifs/denovo48_s20.cif @@ -0,0 +1,588 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 10 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 15 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 16 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 17 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 18 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 19 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 20 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 21 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 26 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 27 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 28 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 33 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 34 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 35 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 36 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 37 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 42 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 43 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 44 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 49 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 50 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 51 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 56 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 73 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 74 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 75 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 80 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 81 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 82 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 83 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 84 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 89 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 90 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 95 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 96 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 97 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 98 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 99 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 100 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 101 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 102 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 103 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 104 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 105 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 110 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 111 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 120 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 121 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 122 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 123 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 124 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 125 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 126 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 127 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 128 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 133 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 134 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 135 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 136 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 137 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 138 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 139 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 140 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 141 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 142 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 143 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 144 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 145 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 146 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 147 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 148 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 149 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 150 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 151 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 152 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 153 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 154 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 155 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 156 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 157 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 158 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 159 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 160 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 161 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 166 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 167 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 168 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 169 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 174 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 175 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 176 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 177 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 182 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 183 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 184 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 185 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 186 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 187 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 188 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 189 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 190 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 195 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 200 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 201 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 202 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 203 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 204 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 205 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 206 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 207 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 212 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 213 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 214 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 215 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 216 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 217 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 218 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 219 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 220 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 221 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 222 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 223 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 224 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 225 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 226 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 227 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 228 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 229 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 230 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 231 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 232 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 233 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 234 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 235 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 236 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 237 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 238 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 239 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 240 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 241 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 242 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 243 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 244 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 245 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 246 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 247 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 248 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 249 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 250 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 251 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 252 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 253 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 254 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 255 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 256 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 257 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 258 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 259 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 260 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 261 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 262 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 263 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 264 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 265 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 266 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 267 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 268 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 269 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 270 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 271 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 272 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 273 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 274 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 275 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 276 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 277 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 278 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 279 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 284 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 285 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 286 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 287 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 288 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 289 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 290 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 291 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 292 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 293 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 294 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 295 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 296 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 297 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 298 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 299 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 300 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 301 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 302 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 303 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 304 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 305 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 306 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 307 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 308 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 309 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 310 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 311 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 312 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 313 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 314 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 315 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 316 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 317 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 318 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 319 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 320 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 321 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 322 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 323 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 324 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 325 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 326 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 327 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 328 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 329 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 330 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 331 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 332 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 333 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 334 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 335 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 336 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 337 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 338 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 339 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 340 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 341 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 342 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 343 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 344 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 345 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 346 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 347 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 348 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 349 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 350 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 351 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 356 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 357 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 358 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 359 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 360 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 361 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 362 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 363 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 368 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 369 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 370 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 371 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 372 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 373 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 374 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 375 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 376 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 377 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 378 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 383 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 384 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 385 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 386 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 387 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 388 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 389 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 390 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 391 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 392 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 393 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 394 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 395 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 400 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 401 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 402 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 403 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 404 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 405 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 406 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 407 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 408 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 409 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 410 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 415 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 416 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 417 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 418 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 419 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 424 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 425 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 426 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 427 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 428 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 429 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 430 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 431 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 432 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 433 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 434 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 435 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 436 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 437 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 438 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 439 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 440 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 441 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 442 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 443 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 444 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 445 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 446 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 447 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 448 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 449 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 450 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 451 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 452 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 453 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 454 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 455 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 456 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 457 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 458 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 459 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 460 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 461 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 462 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 463 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 464 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 465 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 470 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 471 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 472 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 473 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 474 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 475 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 476 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 477 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 478 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 479 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 480 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 481 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 482 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 483 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 484 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 485 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 486 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 487 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 488 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 489 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 490 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 491 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 492 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 493 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 494 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 495 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 496 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 497 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 502 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 503 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 504 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 505 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 506 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 507 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 508 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 509 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 510 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 511 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 512 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 517 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 518 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 519 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 520 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 521 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 522 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 523 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 524 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 525 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 526 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 527 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 528 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 529 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 530 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 531 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 532 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 533 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 534 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 535 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 536 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 537 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 538 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 543 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 544 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 545 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 546 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 547 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 548 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 549 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 550 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 551 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 552 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 553 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 554 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 555 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 556 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 557 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 558 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 559 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 560 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 561 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 562 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 563 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 564 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 565 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 566 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 567 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 568 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 569 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 570 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 571 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 572 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo49_s20.cif b/soup/screen/mmifs/denovo49_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..13f3bcac7b70a19e876e48c028ba39b199796dc7 --- /dev/null +++ b/soup/screen/mmifs/denovo49_s20.cif @@ -0,0 +1,607 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 18 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 19 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 20 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 21 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 22 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 23 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 24 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 29 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 30 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 35 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 36 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 37 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 38 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 39 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 44 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 45 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 46 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 51 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 52 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 53 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 54 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 55 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 56 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 57 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 62 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 63 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 64 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 69 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 70 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 71 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 72 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 73 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 78 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 79 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 80 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 81 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 86 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 87 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 88 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 89 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 90 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 95 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 96 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 97 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 98 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 99 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 104 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 105 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 106 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 107 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 108 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 109 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 118 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 119 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 124 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 125 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 130 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 135 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 136 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 137 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 142 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 143 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 144 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 145 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 146 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 147 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 148 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 149 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 150 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 151 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 152 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 153 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 158 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 159 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 160 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 161 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 162 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 163 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 164 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 169 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 170 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 171 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 176 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 177 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 178 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 179 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 180 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 181 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 182 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 183 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 184 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 185 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 186 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 191 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 192 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 193 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 194 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 195 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 196 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 197 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 198 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 199 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 200 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 201 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 202 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 203 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 204 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 205 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 206 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 207 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 208 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 209 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 210 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 211 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 212 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 213 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 214 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 215 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 220 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 221 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 222 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 223 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 224 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 229 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 230 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 231 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 232 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 233 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 234 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 239 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 240 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 245 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 246 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 247 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 248 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 249 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 254 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 259 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 260 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 261 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 262 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 263 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 268 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 269 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 270 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 275 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 276 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 281 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 282 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 283 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 284 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 285 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 286 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 287 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 288 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 289 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 290 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 295 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 296 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 297 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 298 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 299 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 300 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 301 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 306 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 307 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 308 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 309 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 310 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 311 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 312 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 313 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 314 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 315 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 320 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 321 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 322 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 327 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 332 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 333 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 334 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 335 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 336 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 337 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 338 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 339 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 340 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 341 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 342 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 343 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 344 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 345 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 350 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 351 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 352 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 353 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 354 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 355 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 356 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 357 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 358 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 359 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 360 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 361 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 362 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 363 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 364 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 369 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 370 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 371 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 372 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 373 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 374 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 375 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 376 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 377 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 378 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 379 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 380 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 381 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 382 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 383 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 384 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 385 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 386 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 387 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 388 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 389 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 390 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 391 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 392 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 393 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 394 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 395 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 396 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 401 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 402 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 403 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 412 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 413 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 414 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 415 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 416 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 417 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 418 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 427 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 428 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 433 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 434 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 435 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 436 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 437 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 438 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 439 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 440 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 441 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 442 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 443 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 444 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 445 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 446 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 447 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 448 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 453 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 454 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 455 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 456 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 457 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 458 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 459 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 460 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 461 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 462 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 463 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 464 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 465 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 466 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 467 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 468 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 469 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 470 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 471 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 472 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 473 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 474 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 475 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 476 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 477 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 482 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 483 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 484 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 489 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 490 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 491 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 492 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 497 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 498 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 499 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 500 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 501 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 502 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 503 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 504 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 505 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 506 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 507 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 508 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 509 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 510 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 511 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 512 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 513 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 514 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 515 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 516 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 517 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 518 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 519 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 524 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 525 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 526 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 527 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 528 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 529 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 530 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 531 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 532 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 533 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 534 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 535 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 536 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 537 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 538 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 539 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 540 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 541 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 542 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 543 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 544 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 545 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 546 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 547 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 548 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 549 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 550 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 551 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 552 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 553 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 554 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 555 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 556 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 557 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 558 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 559 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 560 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 561 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 562 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 563 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 564 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 565 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 566 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 567 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 568 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 569 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 570 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 571 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 572 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 573 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 574 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 575 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 576 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 577 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 578 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 579 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 580 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 581 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 582 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 583 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 584 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 585 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 586 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 587 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 588 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 589 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 590 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 591 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo4_s20.cif b/soup/screen/mmifs/denovo4_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..eae7a30d1b2f6333991120ca98aed0a15fff514e --- /dev/null +++ b/soup/screen/mmifs/denovo4_s20.cif @@ -0,0 +1,573 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 15 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 20 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 21 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 22 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 23 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 24 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 29 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 30 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 31 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 32 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 33 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 34 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 35 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 40 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 45 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 46 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 51 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 52 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 53 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 54 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 59 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 60 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 61 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 62 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 63 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 68 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 69 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 70 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 75 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 76 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 77 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 78 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 79 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 80 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 81 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 86 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 87 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 88 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 89 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 90 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 91 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 92 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 93 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 94 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 99 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 104 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 105 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 106 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 111 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 112 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 113 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 118 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 119 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 120 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 121 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 122 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 123 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 124 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 125 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 126 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 127 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 132 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 137 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 138 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 139 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 140 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 141 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 146 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 147 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 148 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 153 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 154 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 155 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 160 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 161 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 162 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 163 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 168 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 169 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 170 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 171 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 172 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 173 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 174 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 175 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 176 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 177 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 178 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 183 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 184 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 185 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 190 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 191 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 192 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 193 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 194 N N ASP A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 195 C CA ASP A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 196 C C ASP A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 197 O O ASP A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 198 C CB ASP A 27 4.692 -18.635 20.780 1.00 0.00 +ATOM 199 C CG ASP A 27 3.906 -18.652 19.506 1.00 0.00 +ATOM 200 O OD1 ASP A 27 4.104 -17.819 18.624 1.00 0.00 +ATOM 201 O OD2 ASP A 27 2.652 -19.382 19.453 1.00 0.00 +ATOM 202 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 207 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 212 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 213 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 214 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 219 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 220 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 221 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 222 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 223 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 224 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 225 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 226 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 227 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 228 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 229 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 230 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 235 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 236 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 237 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 242 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 243 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 244 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 245 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 246 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 247 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 248 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 249 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 254 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 255 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 256 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 257 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 258 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 259 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 260 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 265 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 266 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 267 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 268 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 269 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 270 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 271 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 272 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 273 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 274 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 275 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 276 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 277 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 278 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 279 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 280 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 281 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 282 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 283 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 284 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 285 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 286 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 287 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 288 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 289 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 290 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 291 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 292 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 293 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 294 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 295 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 296 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 297 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 298 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 299 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 300 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 301 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 302 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 303 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 304 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 305 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 306 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 307 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 308 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 309 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 310 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 311 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 312 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 313 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 314 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 315 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 316 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 317 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 318 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 319 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 320 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 321 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 322 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 323 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 324 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 325 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 326 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 327 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 328 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 329 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 330 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 331 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 332 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 333 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 334 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 335 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 336 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 337 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 338 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 339 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 340 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 341 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 342 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 343 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 344 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 345 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 346 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 347 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 348 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 349 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 350 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 351 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 352 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 353 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 354 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 355 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 356 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 357 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 358 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 359 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 360 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 361 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 362 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 363 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 364 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 365 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 366 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 371 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 372 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 373 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 378 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 379 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 380 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 385 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 386 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 387 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 388 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 389 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 390 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 391 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 392 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 393 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 394 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 395 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 396 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 397 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 398 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 399 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 404 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 405 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 406 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 407 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 408 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 409 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 410 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 411 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 412 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 413 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 414 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 415 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 416 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 417 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 418 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 419 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 420 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 421 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 422 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 423 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 424 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 425 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 426 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 427 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 428 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 429 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 430 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 431 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 432 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 437 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 438 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 439 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 444 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 445 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 446 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 447 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 448 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 449 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 450 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 451 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 452 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 453 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 454 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 455 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 456 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 457 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 458 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 459 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 460 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 461 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 462 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 463 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 464 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 465 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 466 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 467 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 468 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 469 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 470 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 471 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 472 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 473 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 474 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 475 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 476 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 477 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 478 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 479 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 480 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 481 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 482 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 483 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 484 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 485 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 486 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 487 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 488 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 489 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 490 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 491 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 492 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 493 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 494 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 495 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 496 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 497 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 498 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 499 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 500 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 501 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 502 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 503 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 504 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 505 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 506 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 507 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 508 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 509 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 510 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 511 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 512 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 513 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 514 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 515 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 516 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 517 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 518 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 519 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 520 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 521 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 522 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 523 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 524 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 525 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 526 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 527 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 528 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 529 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 530 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 531 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 532 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 533 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 534 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 535 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 536 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 537 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 538 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 539 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 540 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 541 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 542 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 543 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 544 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 545 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 546 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 547 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 548 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 549 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 550 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 551 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 552 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 553 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 554 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 555 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 556 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 557 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo50_s20.cif b/soup/screen/mmifs/denovo50_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..bce65e33b4e1435f644727ceb6e2a9552a2d7aa1 --- /dev/null +++ b/soup/screen/mmifs/denovo50_s20.cif @@ -0,0 +1,575 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 14 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 15 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 16 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 17 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 18 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 27 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 32 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 33 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 38 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 39 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 40 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 49 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 50 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 51 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 56 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 57 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 58 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 59 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 60 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 61 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 62 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 63 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 64 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 65 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 66 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 67 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 68 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 69 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 70 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 71 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 72 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 73 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 74 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 75 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 76 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 77 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 78 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 79 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 80 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 81 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 82 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 83 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 84 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 85 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 86 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 87 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 88 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 89 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 90 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 91 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 92 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 93 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 94 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 95 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 96 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 97 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 98 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 99 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 104 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 105 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 106 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 107 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 108 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 109 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 110 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 111 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 112 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 113 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 114 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 115 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 116 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 117 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 118 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 119 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 120 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 121 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 122 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 123 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 124 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 125 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 126 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 127 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 128 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 129 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 130 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 131 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 132 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 133 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 134 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 135 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 136 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 137 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 138 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 139 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 140 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 141 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 142 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 143 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 144 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 145 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 146 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 147 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 148 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 149 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 150 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 151 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 152 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 153 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 154 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 155 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 156 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 157 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 158 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 159 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 160 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 161 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 162 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 163 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 164 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 165 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 166 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 167 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 168 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 169 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 170 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 171 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 172 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 173 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 174 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 175 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 176 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 177 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 178 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 179 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 184 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 185 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 186 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 187 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 188 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 189 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 190 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 191 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 192 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 193 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 194 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 195 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 196 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 197 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 198 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 199 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 200 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 201 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 202 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 203 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 204 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 205 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 206 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 207 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 208 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 209 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 210 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 211 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 212 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 213 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 214 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 215 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 216 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 217 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 218 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 219 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 220 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 221 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 222 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 223 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 224 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 225 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 226 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 227 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 228 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 229 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 230 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 231 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 232 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 233 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 234 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 235 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 236 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 237 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 238 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 239 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 240 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 241 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 242 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 243 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 244 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 245 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 246 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 247 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 248 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 249 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 250 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 251 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 252 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 253 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 254 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 255 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 256 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 257 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 258 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 259 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 260 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 261 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 262 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 263 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 264 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 265 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 266 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 267 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 268 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 269 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 270 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 271 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 272 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 273 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 274 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 275 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 276 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 277 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 278 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 279 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 280 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 281 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 282 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 283 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 284 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 285 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 286 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 287 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 288 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 289 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 290 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 291 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 292 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 293 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 294 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 295 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 296 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 297 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 298 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 299 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 300 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 301 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 302 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 303 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 304 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 305 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 306 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 307 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 308 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 309 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 310 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 311 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 312 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 313 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 314 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 315 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 316 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 317 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 318 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 319 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 320 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 321 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 322 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 323 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 324 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 325 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 326 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 327 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 328 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 329 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 330 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 331 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 332 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 333 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 334 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 335 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 336 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 337 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 338 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 339 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 340 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 341 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 342 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 343 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 344 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 345 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 346 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 347 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 348 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 349 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 350 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 351 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 352 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 353 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 354 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 355 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 356 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 357 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 358 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 359 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 360 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 361 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 362 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 363 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 364 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 365 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 366 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 367 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 368 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 369 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 370 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 371 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 372 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 373 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 374 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 375 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 376 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 377 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 378 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 379 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 380 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 381 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 382 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 383 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 384 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 385 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 386 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 387 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 388 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 389 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 390 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 391 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 392 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 393 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 394 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 395 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 396 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 397 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 398 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 399 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 400 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 401 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 402 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 403 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 404 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 405 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 406 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 407 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 408 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 409 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 410 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 411 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 412 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 413 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 414 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 415 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 416 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 417 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 418 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 419 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 420 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 421 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 422 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 423 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 424 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 425 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 426 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 427 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 428 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 429 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 430 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 431 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 432 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 433 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 434 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 435 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 436 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 437 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 438 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 439 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 444 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 445 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 446 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 447 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 448 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 449 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 450 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 451 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 452 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 457 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 458 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 459 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 460 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 461 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 462 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 463 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 464 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 465 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 466 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 467 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 468 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 469 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 470 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 471 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 472 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 473 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 474 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 475 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 476 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 477 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 478 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 479 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 480 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 481 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 482 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 483 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 484 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 485 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 486 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 487 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 488 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 489 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 490 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 491 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 492 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 493 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 494 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 495 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 496 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 497 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 498 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 499 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 500 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 501 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 502 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 503 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 504 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 505 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 506 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 507 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 508 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 509 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 510 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 511 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 512 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 513 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 514 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 515 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 516 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 517 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 518 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 519 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 520 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 521 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 522 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 523 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 524 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 525 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 526 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 527 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 528 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 529 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 530 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 531 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 532 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 533 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 534 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 535 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 536 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 537 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 538 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 539 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 540 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 541 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 542 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 543 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 544 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 545 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 546 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 547 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 548 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 549 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 550 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 551 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 552 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 553 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 554 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 555 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 556 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 557 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 558 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 559 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo51_s20.cif b/soup/screen/mmifs/denovo51_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c55096d023f9d6f9722a6012e745f31ee7f7affe --- /dev/null +++ b/soup/screen/mmifs/denovo51_s20.cif @@ -0,0 +1,582 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 26 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 27 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 28 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 29 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 30 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 31 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 32 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 37 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 38 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 39 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 40 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 45 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 46 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 47 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 52 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 53 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 54 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 55 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 56 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 61 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 62 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 63 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 64 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 65 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 66 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 67 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 68 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 69 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 70 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 71 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 72 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 73 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 74 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 75 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 76 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 77 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 78 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 79 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 80 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 89 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 90 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 91 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 92 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 93 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 98 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 99 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 100 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 105 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 106 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 107 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 108 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 113 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 114 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 115 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 116 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 121 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 122 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 127 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 128 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 133 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 134 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 135 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 140 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 141 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 142 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 143 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 144 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 145 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 146 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 147 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 148 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 153 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 162 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 163 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 164 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 165 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 166 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 167 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 168 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 169 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 170 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 171 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 172 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 173 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 174 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 175 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 176 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 177 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 178 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 179 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 180 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 181 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 182 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 183 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 184 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 185 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 186 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 187 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 188 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 189 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 190 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 191 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 196 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 197 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 198 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 199 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 200 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 201 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 202 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 207 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 208 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 209 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 214 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 215 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 216 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 217 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 222 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 223 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 224 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 225 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 226 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 227 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 232 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 241 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 242 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 243 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 244 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 245 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 254 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 255 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 256 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 261 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 262 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 263 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 264 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 265 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 266 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 267 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 272 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 273 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 274 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 279 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 280 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 281 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 282 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 283 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 284 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 285 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 286 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 287 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 288 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 289 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 290 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 291 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 292 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 293 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 294 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 295 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 296 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 301 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 306 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 307 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 308 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 309 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 310 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 311 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 312 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 313 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 314 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 315 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 316 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 317 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 318 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 319 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 320 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 321 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 322 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 323 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 324 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 325 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 326 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 327 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 328 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 329 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 330 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 331 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 332 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 337 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 338 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 339 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 340 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 341 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 342 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 343 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 344 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 345 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 346 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 347 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 348 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 349 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 350 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 351 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 352 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 353 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 354 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 355 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 356 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 357 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 358 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 359 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 360 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 361 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 362 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 363 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 364 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 365 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 366 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 367 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 368 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 373 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 374 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 375 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 380 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 381 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 382 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 387 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 388 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 389 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 390 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 391 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 392 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 393 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 394 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 395 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 396 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 397 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 398 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 399 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 400 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 401 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 402 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 403 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 404 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 405 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 406 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 407 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 412 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 413 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 414 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 415 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 416 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 417 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 418 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 419 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 420 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 421 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 422 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 423 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 424 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 425 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 426 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 427 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 428 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 429 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 430 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 431 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 432 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 433 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 434 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 435 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 436 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 437 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 442 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 443 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 444 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 445 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 446 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 447 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 448 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 449 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 450 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 451 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 452 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 453 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 454 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 455 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 456 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 457 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 458 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 459 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 460 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 461 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 462 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 463 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 464 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 465 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 466 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 467 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 468 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 469 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 470 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 471 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 472 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 473 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 474 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 475 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 476 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 477 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 478 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 479 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 480 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 481 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 482 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 483 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 484 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 485 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 486 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 487 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 488 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 489 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 490 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 491 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 492 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 493 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 494 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 495 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 496 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 497 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 498 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 499 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 500 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 501 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 502 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 503 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 504 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 505 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 506 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 507 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 508 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 509 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 510 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 511 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 512 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 513 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 514 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 515 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 516 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 517 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 518 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 519 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 520 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 521 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 522 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 523 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 524 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 525 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 526 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 527 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 528 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 529 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 530 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 531 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 532 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 533 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 534 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 535 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 536 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 537 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 538 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 543 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 544 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 545 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 546 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 547 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 548 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 549 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 550 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 551 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 552 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 553 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 554 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 555 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 556 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 557 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 558 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 559 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 560 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 561 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 562 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 563 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 564 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 565 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 566 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo52_s20.cif b/soup/screen/mmifs/denovo52_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..fefd608bb73426a815d22c376217124dca8f69af --- /dev/null +++ b/soup/screen/mmifs/denovo52_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 17 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 18 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 19 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 20 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 21 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 22 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 23 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 28 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 29 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 30 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 31 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 32 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 37 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 42 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 43 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 44 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 49 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 50 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 51 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 56 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 69 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 70 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 71 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 72 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 73 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 74 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 75 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 84 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 85 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 86 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 91 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 92 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 93 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 98 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 103 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 104 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 105 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 106 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 107 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 108 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 109 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 114 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 115 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 120 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 121 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 126 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 127 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 128 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 129 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 130 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 139 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 140 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 141 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 142 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 143 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 148 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 149 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 150 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 151 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 152 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 153 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 154 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 159 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 160 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 161 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 162 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 171 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 172 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 173 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 174 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 175 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 176 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 177 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 178 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 179 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 180 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 185 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 190 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 191 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 192 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 193 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 194 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 195 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 196 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 197 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 198 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 199 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 200 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 201 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 202 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 207 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 208 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 209 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 210 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 211 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 212 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 213 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 214 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 215 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 216 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 217 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 222 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 223 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 224 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 225 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 226 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 227 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 228 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 229 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 230 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 231 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 232 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 233 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 234 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 235 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 236 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 237 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 238 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 239 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 240 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 241 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 242 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 243 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 244 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 245 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 246 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 247 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 248 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 253 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 254 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 255 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 256 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 257 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 258 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 259 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 260 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 261 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 262 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 263 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 264 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 265 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 266 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 271 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 272 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 273 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 274 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 275 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 276 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 277 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 278 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 283 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 284 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 285 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 286 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 287 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 288 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 289 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 294 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 295 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 296 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 301 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 302 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 303 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 304 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 305 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 310 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 311 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 312 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 317 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 318 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 319 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 320 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 321 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 322 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 323 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 324 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 325 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 326 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 327 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 328 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 329 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 330 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 331 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 332 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 333 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 334 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 335 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 340 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 341 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 342 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 347 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 348 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 349 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 354 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 355 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 356 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 361 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 362 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 363 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 364 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 365 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 366 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 367 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 368 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 369 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 370 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 371 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 372 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 373 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 374 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 375 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 376 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 377 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 378 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 379 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 384 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 385 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 386 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 387 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 388 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 389 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 390 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 391 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 392 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 393 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 394 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 399 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 400 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 401 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 402 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 403 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 404 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 409 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 410 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 411 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 412 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 413 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 414 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 415 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 416 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 417 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 418 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 419 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 420 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 421 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 422 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 423 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 424 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 425 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 426 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 427 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 428 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 429 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 430 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 435 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 440 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 441 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 442 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 447 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 448 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 449 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 450 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 451 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 452 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 453 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 454 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 455 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 456 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 457 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 458 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 459 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 460 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 461 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 462 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 463 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 464 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 465 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 466 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 467 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 472 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 473 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 474 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 475 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 476 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 477 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 478 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 479 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 480 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 481 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 482 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 483 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 484 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 485 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 486 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 487 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 488 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 489 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 490 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 491 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 492 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 493 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 494 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 495 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 496 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 497 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 498 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 499 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 508 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 509 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 510 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 515 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 516 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 517 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 518 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 519 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 520 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 521 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 522 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 523 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 524 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 525 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 526 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 527 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 528 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 529 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 530 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 531 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 532 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 533 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 534 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 535 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 536 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 545 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 546 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 547 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 548 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 549 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 550 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 551 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 552 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 553 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 554 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 559 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 560 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 561 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 562 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 563 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 564 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 565 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 570 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 571 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 572 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 573 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 574 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo53_s20.cif b/soup/screen/mmifs/denovo53_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..aeb36aaf817c82c4af9829b25c875ee5ceb7dded --- /dev/null +++ b/soup/screen/mmifs/denovo53_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 13 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 14 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 15 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 20 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 25 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 26 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 27 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 28 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 29 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 30 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 31 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 32 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 33 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 34 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 35 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 36 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 41 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 42 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 43 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 44 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 45 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 46 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 47 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 48 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 49 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 50 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 51 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 52 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 53 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 54 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 55 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 56 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 57 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 58 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 59 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 60 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 61 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 62 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 63 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 64 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 65 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 66 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 67 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 68 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 69 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 70 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 71 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 72 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 73 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 74 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 75 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 76 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 77 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 78 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 79 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 80 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 81 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 82 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 83 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 84 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 85 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 86 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 87 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 88 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 89 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 90 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 91 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 92 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 93 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 94 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 95 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 96 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 97 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 98 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 99 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 100 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 101 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 102 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 103 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 104 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 105 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 106 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 107 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 108 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 109 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 110 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 111 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 112 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 113 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 114 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 115 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 116 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 117 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 118 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 119 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 120 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 121 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 122 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 123 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 124 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 125 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 126 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 127 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 128 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 129 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 130 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 131 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 132 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 133 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 134 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 135 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 136 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 137 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 138 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 139 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 140 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 141 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 142 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 143 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 144 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 145 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 150 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 151 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 152 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 153 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 154 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 155 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 156 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 161 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 162 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 163 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 164 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 165 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 170 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 171 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 172 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 173 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 174 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 175 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 176 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 177 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 178 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 179 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 180 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 181 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 182 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 183 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 184 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 185 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 186 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 187 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 188 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 193 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 194 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 195 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 200 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 201 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 202 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 203 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 204 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 209 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 210 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 211 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 216 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 217 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 218 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 219 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 220 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 221 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 222 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 223 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 224 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 225 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 226 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 227 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 228 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 229 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 230 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 231 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 232 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 233 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 234 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 235 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 236 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 237 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 238 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 239 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 240 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 241 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 242 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 243 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 244 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 245 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 246 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 247 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 248 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 249 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 250 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 251 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 252 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 253 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 254 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 255 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 256 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 257 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 258 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 259 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 260 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 261 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 262 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 263 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 264 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 265 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 266 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 267 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 268 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 269 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 270 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 271 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 272 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 273 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 274 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 275 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 276 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 277 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 278 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 283 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 284 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 285 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 286 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 287 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 288 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 289 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 290 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 291 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 292 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 293 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 294 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 295 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 296 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 297 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 298 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 299 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 300 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 301 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 306 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 307 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 308 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 309 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 310 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 311 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 312 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 313 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 314 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 315 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 316 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 317 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 318 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 319 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 320 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 321 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 322 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 323 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 324 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 329 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 330 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 331 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 332 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 333 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 334 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 335 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 336 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 337 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 338 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 339 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 340 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 341 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 342 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 343 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 344 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 345 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 346 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 347 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 348 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 349 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 350 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 351 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 352 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 353 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 354 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 355 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 356 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 357 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 362 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 363 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 364 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 365 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 366 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 367 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 368 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 369 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 370 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 371 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 372 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 373 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 374 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 375 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 376 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 377 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 378 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 379 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 380 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 381 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 382 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 383 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 384 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 385 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 386 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 387 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 388 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 389 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 390 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 391 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 392 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 393 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 398 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 399 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 400 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 401 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 402 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 403 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 404 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 409 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 410 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 411 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 412 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 413 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 414 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 415 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 416 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 417 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 418 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 423 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 424 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 425 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 426 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 427 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 428 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 429 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 430 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 431 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 432 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 433 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 434 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 435 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 436 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 437 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 438 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 439 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 440 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 441 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 442 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 443 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 444 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 445 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 446 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 447 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 448 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 453 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 454 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 455 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 456 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 457 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 462 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 463 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 464 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 465 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 466 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 467 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 468 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 469 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 470 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 471 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 472 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 473 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 474 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 475 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 476 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 477 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 478 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 479 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 480 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 481 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 482 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 483 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 484 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 489 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 490 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 491 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 496 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 497 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 498 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 503 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 504 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 505 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 506 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 507 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 508 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 509 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 510 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 511 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 512 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 513 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 514 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 515 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 516 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 517 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 518 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 519 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 520 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 521 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 522 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 523 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 524 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 529 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 530 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 531 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 532 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 533 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 534 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 535 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 536 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 537 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 538 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 539 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 544 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 545 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 546 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 547 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 548 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 549 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 550 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 551 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 552 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 553 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 554 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 555 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 556 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 557 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 558 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 559 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 564 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 565 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 566 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 567 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 568 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 569 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 570 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 571 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 572 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 573 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 574 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 575 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 576 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 577 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 578 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 579 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 580 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 581 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 582 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 583 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 584 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 585 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 586 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 587 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 588 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 589 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 590 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 591 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 592 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 593 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 594 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 595 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 596 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo54_s20.cif b/soup/screen/mmifs/denovo54_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4bd8bbbb6257d48b9cfa19d3afa8291a7859af8a --- /dev/null +++ b/soup/screen/mmifs/denovo54_s20.cif @@ -0,0 +1,576 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 17 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 18 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 19 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 24 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 25 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 26 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 27 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 28 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 29 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 30 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 31 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 32 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 33 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 34 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 35 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 36 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 37 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 38 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 39 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 40 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 41 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 42 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 43 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 44 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 45 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 46 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 47 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 52 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 53 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 54 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 55 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 56 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 57 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 58 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 59 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 60 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 65 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 66 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 67 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 72 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 73 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 74 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 75 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 76 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 77 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 78 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 83 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 84 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 85 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 86 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 87 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 92 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 93 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 94 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 99 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 100 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 109 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 110 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 111 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 112 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 113 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 114 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 115 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 116 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 117 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 118 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 119 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 120 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 121 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 122 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 123 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 124 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 125 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 130 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 135 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 136 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 137 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 138 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 139 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 140 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 141 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 146 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 147 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 148 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 149 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 154 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 155 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 156 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 157 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 158 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 159 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 160 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 165 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 166 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 171 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 172 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 177 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 178 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 179 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 180 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 181 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 186 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 191 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 192 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 193 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 194 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 195 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 200 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 201 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 202 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 203 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 204 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 205 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 206 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 207 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 208 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 217 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 218 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 219 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 220 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 221 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 222 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 223 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 224 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 225 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 226 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 227 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 228 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 229 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 230 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 231 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 232 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 233 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 234 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 235 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 236 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 237 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 238 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 239 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 244 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 249 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 250 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 251 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 252 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 253 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 254 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 255 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 256 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 257 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 258 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 259 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 260 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 261 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 266 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 267 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 268 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 269 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 270 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 271 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 272 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 273 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 274 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 275 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 276 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 277 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 278 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 279 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 280 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 281 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 282 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 283 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 284 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 285 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 286 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 287 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 288 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 289 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 290 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 291 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 292 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 293 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 294 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 295 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 296 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 297 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 298 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 299 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 300 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 301 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 302 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 303 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 304 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 305 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 306 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 307 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 308 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 309 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 310 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 311 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 312 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 313 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 314 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 315 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 316 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 317 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 318 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 319 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 320 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 321 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 322 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 323 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 324 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 329 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 330 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 331 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 332 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 333 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 334 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 335 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 336 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 337 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 338 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 339 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 340 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 341 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 342 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 343 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 344 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 345 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 346 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 347 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 348 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 349 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 350 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 351 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 352 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 353 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 354 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 355 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 356 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 357 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 358 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 359 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 360 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 361 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 362 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 363 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 364 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 365 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 366 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 367 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 368 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 369 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 370 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 371 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 372 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 373 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 374 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 375 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 376 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 377 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 378 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 379 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 380 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 381 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 382 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 383 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 384 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 385 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 386 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 387 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 388 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 389 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 390 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 391 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 392 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 393 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 394 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 395 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 396 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 397 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 398 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 399 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 400 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 401 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 402 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 403 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 404 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 405 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 406 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 407 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 408 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 409 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 410 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 411 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 412 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 413 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 414 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 415 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 416 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 417 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 418 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 419 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 420 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 421 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 422 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 423 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 424 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 425 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 426 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 427 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 428 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 429 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 430 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 431 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 432 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 433 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 434 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 435 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 436 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 437 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 438 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 439 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 440 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 441 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 442 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 443 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 444 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 445 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 446 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 447 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 448 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 449 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 450 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 451 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 452 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 453 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 454 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 455 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 456 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 457 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 458 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 459 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 460 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 461 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 462 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 463 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 464 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 465 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 466 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 467 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 468 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 469 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 470 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 471 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 472 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 473 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 474 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 475 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 476 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 477 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 478 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 479 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 480 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 481 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 482 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 483 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 484 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 485 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 486 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 487 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 488 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 489 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 490 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 491 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 492 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 493 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 494 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 495 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 496 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 497 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 498 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 499 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 500 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 501 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 502 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 503 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 504 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 505 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 506 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 507 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 508 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 509 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 510 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 511 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 512 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 513 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 514 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 515 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 516 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 517 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 518 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 519 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 520 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 521 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 522 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 523 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 524 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 525 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 526 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 527 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 528 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 529 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 530 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 531 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 532 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 533 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 534 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 535 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 536 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 537 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 538 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 539 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 540 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 541 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 542 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 543 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 544 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 545 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 546 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 547 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 548 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 549 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 550 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 551 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 552 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 553 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 554 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 555 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 556 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 557 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 558 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 559 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 560 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo55_s20.cif b/soup/screen/mmifs/denovo55_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..d2cbd4f86cb0414534dafcff3a8c57f5cb8dd663 --- /dev/null +++ b/soup/screen/mmifs/denovo55_s20.cif @@ -0,0 +1,615 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 10 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 11 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 12 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 13 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 18 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 19 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 20 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 21 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 22 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 23 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 24 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 25 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 30 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 31 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 32 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 33 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 34 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 39 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 40 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 41 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 42 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 43 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 48 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 49 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 50 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 51 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 52 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 57 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 58 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 59 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 60 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 61 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 62 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 63 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 68 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 73 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 74 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 75 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 76 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 77 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 78 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 79 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 84 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 85 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 86 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 91 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 92 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 93 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 98 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 99 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 100 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 109 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 110 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 111 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 112 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 113 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 114 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 115 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 120 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 121 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 122 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 123 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 124 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 125 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 126 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 127 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 128 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 129 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 130 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 131 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 136 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 137 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 138 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 139 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 140 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 141 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 142 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 143 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 144 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 145 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 146 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 147 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 148 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 157 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 158 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 159 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 160 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 161 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 166 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 167 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 168 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 169 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 174 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 175 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 176 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 177 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 178 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 183 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 184 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 185 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 186 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 187 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 188 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 189 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 190 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 191 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 192 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 193 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 194 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 195 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 200 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 201 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 202 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 203 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 204 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 205 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 206 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 207 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 208 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 209 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 214 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 215 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 216 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 217 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 218 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 219 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 220 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 221 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 222 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 223 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 224 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 225 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 226 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 227 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 232 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 233 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 234 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 239 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 240 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 241 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 242 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 243 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 244 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 245 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 246 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 247 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 248 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 249 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 250 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 251 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 252 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 253 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 254 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 255 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 260 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 261 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 262 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 263 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 264 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 269 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 270 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 271 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 272 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 273 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 274 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 275 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 276 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 277 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 278 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 279 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 280 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 281 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 282 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 283 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 284 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 285 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 286 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 287 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 288 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 289 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 290 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 291 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 292 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 293 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 294 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 295 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 296 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 297 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 298 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 299 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 300 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 301 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 302 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 303 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 304 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 305 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 306 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 307 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 308 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 309 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 310 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 311 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 312 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 313 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 314 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 315 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 316 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 317 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 318 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 319 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 320 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 321 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 322 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 323 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 324 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 325 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 326 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 327 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 328 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 329 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 330 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 331 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 332 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 333 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 334 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 335 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 336 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 337 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 338 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 339 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 340 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 341 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 342 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 343 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 344 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 345 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 346 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 347 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 348 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 349 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 350 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 351 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 352 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 353 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 354 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 355 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 360 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 361 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 362 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 363 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 364 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 365 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 366 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 367 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 368 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 369 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 370 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 371 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 372 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 373 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 374 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 375 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 376 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 377 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 378 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 379 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 380 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 381 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 382 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 383 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 384 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 385 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 386 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 387 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 388 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 389 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 390 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 391 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 392 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 393 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 394 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 395 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 400 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 401 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 402 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 403 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 404 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 405 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 406 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 407 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 408 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 409 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 410 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 411 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 412 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 413 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 414 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 415 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 416 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 421 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 422 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 423 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 424 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 425 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 426 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 427 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 428 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 429 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 430 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 431 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 432 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 433 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 434 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 435 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 436 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 437 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 438 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 439 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 440 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 441 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 442 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 443 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 444 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 445 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 446 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 447 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 448 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 449 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 450 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 451 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 452 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 453 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 454 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 455 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 456 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 457 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 458 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 459 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 460 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 461 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 462 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 463 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 464 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 465 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 466 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 467 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 468 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 473 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 474 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 475 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 476 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 481 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 482 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 483 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 484 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 485 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 486 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 487 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 488 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 489 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 494 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 495 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 496 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 497 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 498 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 499 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 500 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 501 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 506 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 507 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 508 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 509 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 510 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 511 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 512 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 513 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 514 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 515 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 516 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 517 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 518 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 519 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 520 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 521 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 522 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 523 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 524 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 525 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 526 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 527 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 528 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 529 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 530 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 535 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 536 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 537 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 538 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 539 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 540 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 541 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 542 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 543 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 544 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 545 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 546 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 547 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 548 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 549 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 550 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 551 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 552 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 553 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 554 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 555 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 556 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 557 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 558 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 559 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 560 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 561 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 562 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 563 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 564 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 565 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 566 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 567 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 568 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 569 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 570 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 571 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 576 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 577 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 578 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 579 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 584 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 585 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 586 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 587 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 588 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 593 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 594 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 595 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo56_s20.cif b/soup/screen/mmifs/denovo56_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b1e1dc318fe2cd995b6bdf29744b1842c3ab349c --- /dev/null +++ b/soup/screen/mmifs/denovo56_s20.cif @@ -0,0 +1,591 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 11 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 12 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 13 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 18 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 19 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 20 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 21 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 22 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 23 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 24 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 29 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 30 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 35 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 36 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 41 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 42 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 43 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 44 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 49 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 50 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 51 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 56 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 61 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 62 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 63 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 68 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 69 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 70 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 75 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 80 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 81 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 82 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 83 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 84 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 89 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 90 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 91 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 92 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 93 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 94 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 95 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 100 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 101 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 102 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 107 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 108 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 113 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 114 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 115 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 116 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 117 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 118 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 119 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 120 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 121 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 122 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 123 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 124 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 125 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 130 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 131 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 136 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 137 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 138 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 143 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 144 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 145 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 150 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 151 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 156 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 157 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 162 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 163 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 168 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 173 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 174 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 175 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 176 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 177 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 186 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 187 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 188 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 193 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 194 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 195 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 196 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 197 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 198 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 199 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 200 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 201 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 202 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 203 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 204 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 205 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 206 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 207 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 208 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 209 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 210 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 211 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 212 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 213 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 214 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 215 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 216 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 217 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 218 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 219 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 220 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 221 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 222 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 223 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 224 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 225 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 226 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 227 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 228 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 229 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 230 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 231 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 232 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 233 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 234 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 235 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 236 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 237 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 238 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 239 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 240 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 241 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 242 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 243 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 244 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 245 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 246 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 247 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 248 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 249 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 250 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 251 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 252 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 253 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 254 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 255 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 256 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 257 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 258 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 259 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 260 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 261 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 262 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 263 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 264 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 265 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 266 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 267 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 268 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 269 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 270 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 271 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 272 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 273 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 274 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 275 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 276 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 277 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 278 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 279 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 284 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 285 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 290 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 291 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 292 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 293 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 294 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 295 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 296 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 297 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 298 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 299 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 300 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 301 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 302 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 303 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 304 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 305 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 310 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 311 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 312 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 313 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 314 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 315 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 316 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 317 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 318 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 319 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 320 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 321 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 322 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 323 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 324 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 325 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 326 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 327 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 328 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 329 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 330 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 331 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 332 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 333 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 334 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 335 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 336 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 337 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 338 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 339 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 340 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 341 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 342 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 343 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 344 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 345 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 346 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 347 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 348 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 349 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 350 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 351 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 352 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 353 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 354 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 355 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 356 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 357 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 358 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 359 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 360 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 361 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 362 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 363 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 368 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 369 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 370 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 371 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 372 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 373 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 374 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 375 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 376 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 377 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 378 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 383 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 384 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 385 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 386 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 387 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 388 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 389 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 390 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 391 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 392 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 393 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 394 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 395 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 396 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 397 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 398 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 399 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 400 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 401 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 402 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 403 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 404 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 405 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 406 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 407 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 408 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 409 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 410 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 411 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 412 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 413 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 414 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 415 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 416 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 417 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 418 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 419 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 420 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 421 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 422 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 423 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 424 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 425 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 426 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 427 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 428 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 429 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 430 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 431 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 432 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 433 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 434 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 435 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 436 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 437 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 438 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 439 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 440 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 441 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 442 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 447 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 448 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 449 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 454 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 455 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 456 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 457 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 458 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 459 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 460 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 461 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 462 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 463 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 464 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 465 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 466 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 467 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 468 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 469 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 470 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 471 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 472 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 473 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 474 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 475 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 476 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 477 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 478 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 479 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 480 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 481 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 482 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 483 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 484 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 485 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 486 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 487 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 488 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 489 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 490 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 491 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 492 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 493 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 494 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 495 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 496 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 497 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 502 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 503 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 504 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 509 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 510 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 511 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 512 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 513 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 514 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 515 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 516 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 517 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 518 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 519 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 520 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 521 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 522 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 523 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 524 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 525 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 526 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 527 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 528 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 529 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 530 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 531 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 532 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 533 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 534 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 535 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 536 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 537 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 538 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 539 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 540 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 541 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 542 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 543 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 544 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 545 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 546 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 547 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 548 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 549 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 550 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 551 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 552 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 553 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 554 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 555 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 556 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 557 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 558 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 559 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 560 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 561 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 562 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 563 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 564 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 565 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 566 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 567 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 568 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 569 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 570 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 571 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 572 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 573 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 574 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 575 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo57_s20.cif b/soup/screen/mmifs/denovo57_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..88d398876fda6f37224df123d33587ad594dbe2f --- /dev/null +++ b/soup/screen/mmifs/denovo57_s20.cif @@ -0,0 +1,639 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 29 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 30 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 31 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 32 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 33 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 38 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 39 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 40 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 41 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 46 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 47 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 48 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 53 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 54 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 55 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 56 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 57 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 62 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 63 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 64 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 65 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 66 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 67 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 68 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 69 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 74 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 75 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 76 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 77 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 78 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 79 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 80 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 85 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 86 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 87 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 88 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 89 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 90 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 91 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 92 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 93 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 94 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 95 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 96 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 105 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 106 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 111 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 112 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 113 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 114 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 115 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 116 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 117 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 118 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 119 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 120 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 121 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 122 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 123 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 124 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 125 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 130 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 131 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 132 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 133 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 134 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 139 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 140 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 141 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 146 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 147 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 148 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 149 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 150 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 151 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 152 N N PRO A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA PRO A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C PRO A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O PRO A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 C CB PRO A 20 15.876 -5.530 13.618 1.00 0.00 +ATOM 157 C CG PRO A 20 16.206 -4.075 13.209 1.00 0.00 +ATOM 158 C CD PRO A 20 15.813 -3.164 14.377 1.00 0.00 +ATOM 159 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 160 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 161 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 162 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 163 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 164 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 169 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 170 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 171 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 172 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 173 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 174 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 175 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 176 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 177 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 178 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 179 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 180 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 185 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 186 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 187 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 188 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 189 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 190 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 191 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 192 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 193 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 194 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 195 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 196 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 197 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 198 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 199 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 200 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 201 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 202 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 203 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 204 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 205 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 206 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 207 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 208 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 209 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 210 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 211 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 212 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 213 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 214 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 215 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 216 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 217 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 218 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 219 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 220 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 221 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 222 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 223 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 224 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 225 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 226 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 227 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 228 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 229 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 230 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 231 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 232 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 233 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 234 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 235 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 236 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 237 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 238 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 239 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 240 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 241 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 242 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 243 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 244 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 245 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 246 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 247 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 248 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 249 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 250 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 251 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 252 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 253 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 254 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 255 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 256 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 257 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 258 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 259 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 260 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 261 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 262 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 263 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 264 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 265 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 266 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 267 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 268 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 269 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 270 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 271 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 272 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 273 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 274 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 275 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 276 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 277 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 278 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 279 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 280 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 281 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 282 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 283 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 284 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 285 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 286 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 287 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 288 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 289 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 290 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 291 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 292 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 293 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 294 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 295 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 296 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 297 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 298 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 299 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 300 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 301 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 302 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 303 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 304 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 305 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 306 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 307 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 308 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 309 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 310 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 311 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 312 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 313 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 314 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 315 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 316 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 317 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 318 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 319 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 320 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 321 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 322 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 323 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 324 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 325 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 326 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 327 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 328 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 329 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 330 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 331 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 332 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 333 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 334 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 335 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 336 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 337 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 338 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 339 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 340 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 341 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 342 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 343 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 344 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 345 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 346 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 347 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 348 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 353 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 354 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 355 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 360 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 361 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 362 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 363 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 364 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 365 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 366 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 367 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 368 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 369 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 370 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 371 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 372 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 373 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 374 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 375 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 376 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 377 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 378 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 379 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 380 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 381 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 382 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 383 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 384 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 385 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 386 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 387 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 388 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 389 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 390 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 391 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 392 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 393 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 394 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 395 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 396 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 397 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 398 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 399 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 400 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 401 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 402 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 403 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 404 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 405 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 406 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 407 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 408 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 409 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 410 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 411 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 412 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 413 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 414 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 415 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 416 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 417 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 418 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 419 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 420 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 421 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 422 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 423 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 424 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 425 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 426 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 427 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 428 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 429 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 430 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 431 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 432 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 433 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 434 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 435 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 436 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 437 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 438 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 439 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 440 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 441 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 442 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 443 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 444 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 445 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 446 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 447 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 448 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 449 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 450 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 451 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 452 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 453 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 454 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 455 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 456 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 457 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 458 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 459 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 460 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 461 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 462 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 463 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 464 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 465 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 466 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 467 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 468 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 469 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 470 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 471 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 472 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 473 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 474 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 475 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 476 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 477 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 478 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 479 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 480 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 481 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 482 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 483 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 484 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 485 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 486 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 487 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 488 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 489 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 490 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 491 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 492 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 493 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 494 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 495 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 496 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 497 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 498 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 499 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 500 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 501 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 502 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 503 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 504 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 505 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 506 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 507 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 508 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 509 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 510 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 511 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 512 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 513 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 514 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 515 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 516 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 517 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 518 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 519 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 520 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 521 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 522 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 523 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 524 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 525 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 526 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 527 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 528 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 529 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 530 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 531 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 532 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 533 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 534 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 535 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 536 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 537 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 538 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 539 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 540 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 541 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 542 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 543 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 544 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 545 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 546 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 547 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 548 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 549 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 550 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 551 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 552 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 553 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 554 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 555 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 556 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 557 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 558 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 559 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 560 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 561 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 562 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 563 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 564 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 565 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 566 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 567 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 568 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 569 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 570 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 571 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 572 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 573 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 574 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 575 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 576 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 577 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 578 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 579 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 580 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 581 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 582 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 583 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 584 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 585 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 586 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 587 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 588 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 589 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 590 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 591 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 592 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 593 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 594 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 595 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 596 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 597 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 598 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 599 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 600 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 601 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 602 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 603 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 604 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 605 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 606 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 607 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 608 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 609 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 610 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 611 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 612 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 613 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 614 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 615 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 616 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 617 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 618 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 619 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 620 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 621 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 622 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 623 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo58_s20.cif b/soup/screen/mmifs/denovo58_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..7bfe9458f5614c493cbefdd5ac0746bc16e96537 --- /dev/null +++ b/soup/screen/mmifs/denovo58_s20.cif @@ -0,0 +1,579 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 17 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 18 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 19 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 20 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 21 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 22 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 23 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 24 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 25 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 26 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 31 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 32 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 33 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 38 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 39 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 40 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 41 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 42 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 43 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 44 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 45 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 46 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 47 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 48 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 49 N N THR A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA THR A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C THR A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O THR A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB THR A 7 -1.518 5.307 -2.636 1.00 0.00 +ATOM 54 O OG1 THR A 7 -2.567 5.458 -3.610 1.00 0.00 +ATOM 55 C CG2 THR A 7 -2.114 4.731 -1.335 1.00 0.00 +ATOM 56 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 61 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 66 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 67 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 76 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 77 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 78 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 79 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 80 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 81 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 82 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 87 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 88 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 89 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 94 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 95 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 96 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 101 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 106 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 111 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 112 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 113 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 118 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 119 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 120 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 125 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 126 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 127 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 128 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 129 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 130 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 131 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 132 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 133 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 134 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 135 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 136 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 137 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 138 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 143 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 144 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 145 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 146 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 147 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 148 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 149 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 150 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 151 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 152 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 157 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 158 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 159 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 164 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 165 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 166 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 171 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 172 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 173 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 174 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 175 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 176 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 177 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 178 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 179 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 184 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 185 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 186 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 187 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 188 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 189 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 190 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 191 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 192 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 193 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 194 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 195 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 196 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 197 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 198 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 199 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 200 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 201 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 206 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 207 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 208 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 209 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 210 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 211 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 212 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 213 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 214 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 215 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 216 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 217 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 218 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 223 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 224 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 225 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 230 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 231 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 232 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 233 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 234 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 235 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 236 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 249 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 250 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 251 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 252 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 257 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 258 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 259 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 260 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 261 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 262 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 263 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 268 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 269 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 270 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 275 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 276 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 277 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 278 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 279 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 284 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 285 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 286 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 291 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 292 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 293 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 298 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 299 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 300 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 301 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 302 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 303 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 304 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 305 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 306 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 307 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 308 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 309 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 310 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 311 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 312 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 313 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 314 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 315 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 316 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 317 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 326 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 327 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 328 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 329 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 330 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 335 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 336 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 337 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 342 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 343 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 344 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 349 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 354 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 355 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 356 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 357 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 358 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 359 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 360 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 361 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 362 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 363 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 364 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 365 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 366 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 367 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 368 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 369 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 370 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 371 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 372 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 373 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 374 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 375 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 376 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 377 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 378 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 379 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 380 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 381 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 382 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 383 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 384 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 385 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 386 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 387 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 388 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 389 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 390 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 391 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 392 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 393 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 394 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 395 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 396 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 397 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 398 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 399 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 400 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 401 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 402 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 407 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 408 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 409 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 410 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 411 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 412 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 413 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 414 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 415 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 416 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 417 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 418 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 419 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 420 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 421 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 422 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 423 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 424 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 425 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 426 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 427 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 428 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 429 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 430 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 431 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 432 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 433 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 434 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 435 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 440 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 441 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 442 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 443 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 444 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 445 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 446 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 447 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 448 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 449 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 450 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 451 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 452 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 453 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 454 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 455 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 456 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 457 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 458 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 459 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 460 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 461 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 462 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 463 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 464 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 465 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 466 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 467 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 468 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 469 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 470 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 471 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 472 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 473 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 474 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 475 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 476 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 477 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 478 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 483 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 484 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 485 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 486 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 487 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 488 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 489 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 490 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 491 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 492 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 493 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 494 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 495 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 496 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 497 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 498 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 499 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 500 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 501 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 502 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 503 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 504 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 505 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 506 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 507 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 508 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 509 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 510 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 511 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 512 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 513 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 514 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 515 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 516 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 517 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 518 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 519 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 520 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 521 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 522 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 523 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 524 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 525 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 526 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 527 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 528 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 529 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 530 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 531 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 532 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 533 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 534 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 535 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 536 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 537 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 538 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 539 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 540 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 541 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 542 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 543 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 544 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 545 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 546 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 547 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 548 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 549 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 550 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 551 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 552 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 553 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 554 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 555 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 556 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 557 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 562 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 563 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo59_s20.cif b/soup/screen/mmifs/denovo59_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..1fe627362aa34ac7166df2b90b59d3a8ea682f51 --- /dev/null +++ b/soup/screen/mmifs/denovo59_s20.cif @@ -0,0 +1,588 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 17 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 18 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 19 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 20 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 21 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 26 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 27 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 28 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 33 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 34 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 39 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 40 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 41 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 42 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 43 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 48 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 49 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 50 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 55 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 56 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 57 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 62 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 63 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 64 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 65 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 66 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 71 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 72 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 77 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 78 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 79 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 80 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 81 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 82 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 83 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 84 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 85 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 90 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 91 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 92 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 93 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 94 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 99 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 100 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 101 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 102 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 103 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 108 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 109 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 110 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 111 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 112 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 117 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 118 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 119 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 120 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 121 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 122 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 123 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 124 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 125 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 126 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 127 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 128 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 129 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 134 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 135 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 136 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 137 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 146 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 147 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 148 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 157 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 158 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 159 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 160 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 161 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 166 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 167 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 176 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 177 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 178 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 183 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 184 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 185 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 190 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 191 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 192 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 193 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 198 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 199 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 204 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 205 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 206 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 211 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 212 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 213 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 218 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 219 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 220 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 221 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 222 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 227 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 228 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 229 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 230 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 231 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 232 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 233 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 234 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 235 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 236 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 237 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 238 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 239 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 240 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 241 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 242 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 243 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 244 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 245 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 246 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 247 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 248 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 249 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 250 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 251 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 252 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 253 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 254 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 255 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 256 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 257 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 258 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 259 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 260 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 269 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 270 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 271 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 272 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 273 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 274 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 275 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 276 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 277 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 282 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 283 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 288 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 289 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 290 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 295 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 296 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 297 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 298 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 299 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 300 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 301 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 302 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 303 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 304 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 305 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 306 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 307 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 308 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 309 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 310 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 311 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 312 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 313 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 314 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 315 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 316 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 317 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 318 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 319 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 320 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 321 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 322 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 323 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 324 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 325 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 326 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 327 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 328 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 329 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 330 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 331 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 332 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 333 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 334 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 335 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 336 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 337 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 338 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 339 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 340 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 341 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 342 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 343 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 344 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 345 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 350 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 351 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 352 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 353 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 354 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 355 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 356 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 357 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 358 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 359 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 360 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 361 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 362 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 363 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 364 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 365 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 366 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 367 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 368 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 369 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 370 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 371 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 372 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 373 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 378 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 379 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 380 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 381 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 382 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 387 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 388 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 389 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 390 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 391 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 392 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 393 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 394 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 395 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 396 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 397 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 398 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 399 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 400 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 401 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 402 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 403 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 404 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 405 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 406 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 407 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 412 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 413 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 414 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 415 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 416 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 417 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 418 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 419 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 420 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 421 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 422 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 423 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 424 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 425 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 426 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 427 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 428 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 429 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 430 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 431 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 432 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 433 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 434 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 435 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 436 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 437 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 438 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 439 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 440 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 441 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 442 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 443 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 444 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 445 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 450 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 451 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 452 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 457 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 458 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 459 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 460 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 461 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 462 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 463 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 464 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 465 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 466 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 467 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 468 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 469 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 470 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 471 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 472 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 473 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 474 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 475 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 476 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 477 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 478 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 479 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 480 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 481 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 482 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 483 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 484 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 485 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 486 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 487 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 488 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 489 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 490 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 491 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 492 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 493 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 494 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 495 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 496 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 497 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 498 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 499 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 500 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 501 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 502 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 503 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 504 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 505 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 506 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 507 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 508 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 509 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 510 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 511 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 512 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 513 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 514 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 515 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 516 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 517 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 518 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 519 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 520 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 521 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 522 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 523 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 524 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 525 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 526 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 527 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 528 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 529 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 530 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 531 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 532 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 533 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 534 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 535 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 536 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 537 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 538 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 539 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 540 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 541 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 542 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 543 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 544 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 545 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 546 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 547 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 548 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 549 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 550 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 551 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 552 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 553 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 554 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 559 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 560 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 561 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 562 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 563 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 564 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 565 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 566 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 567 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 568 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 569 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 570 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 571 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 572 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo5_s20.cif b/soup/screen/mmifs/denovo5_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..98846af7863d1dae2b665e286ba7a6ff70ec1a82 --- /dev/null +++ b/soup/screen/mmifs/denovo5_s20.cif @@ -0,0 +1,611 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 21 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 22 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 23 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 28 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 29 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 30 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 35 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 36 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 37 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 38 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 39 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 40 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 41 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 46 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 47 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 48 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 49 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 50 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 51 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 52 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 57 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 58 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 59 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 64 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 65 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 66 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 67 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 68 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 69 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 70 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 71 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 72 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 73 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 74 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 75 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 76 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 81 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 82 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 83 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 84 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 85 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 86 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 87 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 88 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 89 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 90 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 91 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 92 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 93 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 94 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 95 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 96 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 97 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 98 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 99 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 100 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 101 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 102 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 103 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 104 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 105 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 106 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 107 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 108 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 109 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 110 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 111 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 112 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 117 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 118 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 119 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 120 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 121 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 122 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 123 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 128 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 133 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 134 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 139 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 140 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 141 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 142 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 143 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 144 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 145 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 146 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 147 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 148 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 149 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 150 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 151 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 152 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 153 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 154 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 159 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 160 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 161 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 162 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 163 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 164 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 165 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 166 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 167 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 168 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 169 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 170 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 171 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 172 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 177 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 178 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 179 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 180 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 181 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 182 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 183 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 184 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 189 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 190 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 191 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 192 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 193 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 194 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 195 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 196 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 197 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 198 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 199 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 200 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 201 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 202 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 207 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 208 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 209 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 210 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 211 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 212 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 213 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 214 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 215 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 216 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 217 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 218 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 219 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 220 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 221 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 222 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 223 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 224 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 225 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 226 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 227 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 228 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 233 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 234 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 239 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 240 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 241 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 242 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 243 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 244 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 245 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 246 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 247 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 248 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 249 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 250 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 251 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 252 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 253 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 254 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 255 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 256 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 257 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 258 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 259 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 260 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 261 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 262 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 263 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 264 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 265 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 266 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 267 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 268 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 269 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 274 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 275 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 276 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 277 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 278 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 279 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 280 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 281 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 286 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 287 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 288 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 289 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 290 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 291 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 292 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 293 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 294 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 295 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 296 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 297 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 298 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 299 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 300 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 301 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 302 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 303 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 304 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 305 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 306 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 307 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 308 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 309 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 314 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 315 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 316 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 317 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 318 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 319 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 320 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 321 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 322 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 323 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 324 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 325 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 326 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 327 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 328 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 329 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 330 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 331 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 332 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 333 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 334 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 335 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 336 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 337 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 338 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 339 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 340 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 341 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 342 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 343 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 344 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 349 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 350 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 351 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 352 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 353 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 354 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 355 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 356 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 357 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 362 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 363 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 364 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 365 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 366 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 367 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 368 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 369 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 370 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 371 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 372 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 373 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 374 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 379 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 380 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 381 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 382 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 383 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 384 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 385 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 386 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 387 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 388 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 389 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 390 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 391 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 392 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 393 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 398 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 399 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 400 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 401 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 402 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 403 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 404 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 405 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 406 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 407 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 408 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 409 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 410 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 411 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 412 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 413 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 414 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 415 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 416 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 417 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 418 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 419 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 420 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 421 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 422 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 423 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 424 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 425 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 426 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 427 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 428 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 429 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 430 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 431 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 432 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 433 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 434 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 435 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 436 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 437 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 438 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 439 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 440 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 441 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 442 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 443 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 444 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 445 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 446 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 447 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 448 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 449 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 450 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 451 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 452 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 453 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 454 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 455 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 456 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 457 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 458 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 459 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 460 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 461 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 462 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 463 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 464 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 465 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 466 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 467 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 468 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 469 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 470 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 471 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 472 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 473 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 474 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 475 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 476 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 477 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 482 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 483 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 484 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 485 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 486 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 487 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 488 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 489 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 490 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 491 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 492 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 493 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 494 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 499 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 500 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 501 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 502 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 503 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 504 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 505 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 506 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 507 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 508 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 509 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 510 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 511 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 512 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 513 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 514 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 515 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 516 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 517 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 518 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 519 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 520 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 521 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 522 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 523 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 524 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 525 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 526 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 527 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 528 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 529 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 530 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 531 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 532 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 533 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 534 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 535 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 536 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 537 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 538 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 539 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 540 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 541 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 542 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 543 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 544 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 545 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 546 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 547 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 548 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 549 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 554 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 555 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 556 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 557 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 558 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 559 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 560 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 561 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 562 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 563 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 564 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 565 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 570 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 571 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 572 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 573 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 574 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 575 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 576 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 577 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 578 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 579 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 580 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 581 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 582 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 583 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 584 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 585 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 586 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 587 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 588 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 589 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 590 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 591 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 592 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 593 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 594 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 595 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo60_s20.cif b/soup/screen/mmifs/denovo60_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..67b802e055b2531b6c2bc67a1ff7bfcdd7aebbc1 --- /dev/null +++ b/soup/screen/mmifs/denovo60_s20.cif @@ -0,0 +1,566 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 10 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 11 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 12 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 13 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 14 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 23 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 24 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 25 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 30 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 31 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 32 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 33 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 34 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 39 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 40 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 41 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 46 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 47 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 52 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 53 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 54 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 55 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 60 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 61 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 62 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 67 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 72 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 73 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 74 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 75 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 80 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 81 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 82 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 83 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 84 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 89 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 90 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 95 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 96 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 97 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 98 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 103 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 104 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 105 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 106 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 107 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 112 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 117 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 118 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 119 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 124 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 125 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 130 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 131 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 132 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 133 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 134 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 135 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 136 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 137 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 138 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 139 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 144 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 145 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 146 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 147 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 148 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 149 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 150 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 151 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 152 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 153 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 154 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 155 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 156 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 157 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 158 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 159 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 160 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 161 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 162 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 163 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 168 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 169 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 170 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 171 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 172 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 173 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 174 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 175 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 176 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 177 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 178 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 179 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 180 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 181 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 182 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 183 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 184 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 185 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 186 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 187 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 188 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 189 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 190 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 191 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 192 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 193 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 194 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 195 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 196 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 197 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 198 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 199 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 200 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 201 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 202 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 203 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 204 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 205 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 206 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 207 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 208 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 209 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 210 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 211 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 212 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 213 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 214 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 215 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 216 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 217 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 218 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 219 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 220 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 221 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 222 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 223 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 224 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 225 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 226 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 227 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 228 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 229 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 230 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 231 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 232 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 233 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 234 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 235 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 236 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 237 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 238 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 239 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 240 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 241 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 246 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 247 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 248 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 249 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 250 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 251 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 252 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 253 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 254 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 255 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 256 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 257 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 258 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 259 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 260 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 261 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 262 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 263 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 264 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 265 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 266 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 267 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 268 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 269 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 270 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 271 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 272 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 273 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 274 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 275 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 276 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 277 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 278 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 279 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 284 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 285 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 290 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 291 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 292 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 293 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 294 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 295 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 296 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 297 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 298 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 299 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 300 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 301 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 302 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 303 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 304 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 305 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 306 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 307 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 308 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 309 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 310 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 311 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 312 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 313 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 314 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 315 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 316 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 317 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 318 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 319 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 320 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 321 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 322 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 323 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 324 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 325 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 326 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 327 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 328 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 329 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 330 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 331 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 332 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 333 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 334 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 335 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 336 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 337 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 338 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 339 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 340 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 341 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 342 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 343 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 344 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 345 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 346 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 347 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 348 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 349 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 350 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 351 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 352 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 353 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 354 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 355 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 356 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 357 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 358 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 359 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 360 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 361 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 362 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 363 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 364 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 365 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 366 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 367 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 368 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 369 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 370 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 371 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 372 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 373 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 374 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 375 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 376 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 377 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 378 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 379 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 380 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 381 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 382 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 383 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 384 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 385 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 386 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 387 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 388 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 389 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 390 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 391 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 392 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 393 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 394 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 395 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 396 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 397 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 398 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 399 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 400 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 401 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 402 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 403 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 404 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 405 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 406 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 407 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 408 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 409 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 410 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 415 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 416 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 417 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 418 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 419 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 424 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 425 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 426 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 431 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 432 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 437 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 438 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 439 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 440 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 441 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 442 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 443 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 444 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 445 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 446 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 447 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 448 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 449 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 450 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 451 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 452 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 453 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 454 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 455 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 456 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 457 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 458 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 459 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 460 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 461 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 462 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 463 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 464 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 465 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 466 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 467 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 468 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 469 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 470 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 471 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 472 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 473 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 474 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 475 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 476 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 477 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 478 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 479 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 480 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 481 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 482 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 483 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 484 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 485 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 486 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 487 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 488 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 489 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 490 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 491 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 492 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 493 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 494 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 495 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 496 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 497 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 498 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 499 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 500 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 501 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 502 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 503 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 504 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 505 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 506 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 507 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 508 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 509 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 510 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 511 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 512 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 513 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 514 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 515 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 516 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 517 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 518 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 519 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 520 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 521 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 522 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 523 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 524 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 525 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 526 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 527 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 528 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 529 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 530 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 531 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 532 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 533 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 534 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 535 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 536 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 537 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 538 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 539 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 540 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 541 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 542 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 543 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 544 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 545 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 546 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 547 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 548 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 549 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 550 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo61_s20.cif b/soup/screen/mmifs/denovo61_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f4b0e260d966514b1b81cbe2cd622bbece006f5a --- /dev/null +++ b/soup/screen/mmifs/denovo61_s20.cif @@ -0,0 +1,609 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 13 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 14 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 15 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 16 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 28 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 29 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 30 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 31 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 32 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 33 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 34 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 39 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 40 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 41 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 42 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 43 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 48 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 49 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 50 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 55 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 56 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 57 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 58 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 59 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 64 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 65 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 82 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 83 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 84 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 85 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 90 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 91 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 92 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 93 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 94 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 99 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 100 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 101 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 102 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 103 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 108 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 109 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 110 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 111 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 112 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 113 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 114 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 115 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 116 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 117 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 118 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 119 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 120 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 121 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 126 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 127 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 128 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 133 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 138 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 139 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 140 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 141 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 146 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 147 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 148 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 149 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 150 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 151 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 152 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 153 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 154 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 155 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 156 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 161 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 166 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 167 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 168 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 173 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 174 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 175 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 180 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 181 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 182 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 183 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 184 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 185 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 186 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 191 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 192 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 193 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 194 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 195 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 200 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 201 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 206 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 207 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 208 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 209 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 210 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 211 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 212 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 213 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 214 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 215 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 216 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 217 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 218 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 219 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 220 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 221 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 222 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 223 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 224 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 225 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 226 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 227 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 228 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 229 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 230 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 231 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 232 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 233 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 234 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 235 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 236 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 237 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 238 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 239 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 240 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 241 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 242 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 243 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 244 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 245 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 246 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 247 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 248 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 249 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 250 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 251 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 252 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 253 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 254 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 255 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 256 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 257 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 258 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 259 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 260 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 261 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 262 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 263 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 264 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 265 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 266 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 267 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 268 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 269 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 270 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 271 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 272 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 273 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 274 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 275 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 276 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 277 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 278 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 283 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 284 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 285 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 286 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 287 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 288 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 289 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 290 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 291 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 292 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 293 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 294 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 295 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 296 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 297 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 302 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 303 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 304 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 305 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 306 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 307 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 308 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 313 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 314 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 315 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 316 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 317 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 318 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 319 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 320 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 321 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 322 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 323 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 324 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 325 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 326 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 327 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 328 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 329 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 330 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 331 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 332 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 333 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 334 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 335 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 336 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 337 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 338 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 339 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 340 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 341 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 342 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 343 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 344 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 345 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 346 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 347 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 348 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 349 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 350 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 351 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 352 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 353 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 354 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 355 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 356 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 357 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 358 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 359 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 360 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 361 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 362 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 363 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 364 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 365 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 366 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 367 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 368 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 369 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 370 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 371 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 372 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 373 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 374 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 375 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 376 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 377 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 378 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 379 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 380 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 381 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 382 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 383 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 384 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 385 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 386 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 387 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 388 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 389 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 390 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 391 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 392 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 393 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 394 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 395 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 396 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 397 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 398 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 399 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 400 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 401 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 402 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 403 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 404 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 405 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 406 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 407 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 408 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 409 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 410 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 411 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 412 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 413 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 414 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 415 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 416 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 417 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 418 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 419 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 420 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 421 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 422 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 423 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 424 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 425 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 426 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 427 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 428 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 429 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 430 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 431 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 432 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 437 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 438 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 439 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 444 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 449 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 450 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 451 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 452 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 453 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 454 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 455 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 456 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 457 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 458 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 459 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 460 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 461 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 462 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 463 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 464 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 465 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 466 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 467 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 468 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 469 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 470 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 471 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 472 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 473 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 474 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 475 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 476 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 477 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 478 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 479 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 480 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 481 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 482 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 483 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 484 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 485 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 486 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 487 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 488 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 489 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 490 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 491 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 492 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 497 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 498 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 499 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 500 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 501 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 502 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 503 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 504 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 505 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 506 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 507 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 508 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 509 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 510 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 511 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 512 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 513 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 518 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 519 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 524 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 525 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 526 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 527 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 528 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 529 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 530 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 531 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 532 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 533 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 534 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 535 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 536 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 537 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 538 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 539 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 540 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 541 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 542 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 543 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 544 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 545 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 546 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 547 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 548 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 549 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 550 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 551 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 552 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 553 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 554 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 555 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 556 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 557 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 558 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 559 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 560 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 561 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 562 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 563 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 564 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 565 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 566 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 567 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 568 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 569 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 570 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 571 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 572 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 573 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 574 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 575 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 576 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 577 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 578 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 579 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 580 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 581 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 582 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 583 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 584 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 585 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 586 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 587 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 588 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 589 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 590 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 591 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 592 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 593 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo62_s20.cif b/soup/screen/mmifs/denovo62_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..78bfb6e5bf571cac71fc127af903fc25c6daeb2c --- /dev/null +++ b/soup/screen/mmifs/denovo62_s20.cif @@ -0,0 +1,608 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 13 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 14 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 15 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 20 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 21 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 22 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 23 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 24 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 29 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 30 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 31 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 32 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 33 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 34 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 35 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 44 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 45 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 46 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 47 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 48 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 53 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 54 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 55 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 56 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 57 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 62 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 63 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 64 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 69 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 70 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 71 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 72 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 73 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 74 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 75 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 76 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 77 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 78 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 79 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 80 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 81 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 82 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 87 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 88 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 89 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 90 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 91 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 92 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 93 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 94 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 95 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 96 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 97 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 98 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 99 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 100 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 101 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 102 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 103 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 104 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 105 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 106 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 107 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 108 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 109 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 110 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 111 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 112 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 113 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 114 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 115 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 116 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 117 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 118 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 119 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 120 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 121 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 122 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 123 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 124 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 125 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 126 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 127 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 128 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 129 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 130 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 131 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 132 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 133 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 138 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 143 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 144 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 145 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 146 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 147 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 152 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 153 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 154 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 159 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 160 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 161 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 166 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 167 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 172 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 173 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 174 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 175 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 176 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 177 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 178 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 179 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 180 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 181 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 186 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 187 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 188 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 189 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 190 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 195 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 196 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 197 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 202 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 203 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 204 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 205 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 206 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 207 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 208 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 209 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 214 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 219 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 220 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 221 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 222 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 223 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 224 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 225 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 226 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 227 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 232 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 233 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 234 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 235 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 240 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 241 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 242 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 247 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 248 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 249 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 254 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 255 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 256 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 257 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 258 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 263 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 264 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 265 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 266 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 267 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 272 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 277 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 278 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 279 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 280 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 281 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 282 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 283 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 284 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 285 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 286 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 287 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 288 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 289 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 290 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 291 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 292 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 293 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 294 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 295 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 296 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 297 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 298 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 299 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 300 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 301 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 302 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 307 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 308 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 309 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 310 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 311 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 316 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 317 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 318 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 319 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 320 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 329 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 330 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 331 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 332 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 333 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 334 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 335 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 336 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 337 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 338 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 339 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 340 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 341 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 342 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 343 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 344 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 345 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 346 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 347 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 348 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 349 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 350 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 351 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 352 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 353 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 354 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 355 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 356 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 357 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 358 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 359 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 360 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 361 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 362 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 363 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 364 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 365 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 366 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 367 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 368 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 369 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 370 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 379 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 380 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 381 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 382 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 383 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 384 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 385 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 386 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 387 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 388 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 389 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 390 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 391 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 392 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 393 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 394 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 395 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 396 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 397 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 398 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 399 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 400 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 401 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 402 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 403 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 404 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 405 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 406 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 407 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 408 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 409 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 410 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 411 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 412 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 413 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 414 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 415 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 416 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 417 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 418 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 419 N N ARG A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 420 C CA ARG A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 421 C C ARG A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 422 O O ARG A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 423 C CB ARG A 57 -27.241 0.198 15.295 1.00 0.00 +ATOM 424 C CG ARG A 57 -26.754 1.643 15.474 1.00 0.00 +ATOM 425 C CD ARG A 57 -25.670 1.729 16.575 1.00 0.00 +ATOM 426 N NE ARG A 57 -26.063 0.934 17.745 1.00 0.00 +ATOM 427 C CZ ARG A 57 -25.147 -0.308 17.769 1.00 0.00 +ATOM 428 N NH1 ARG A 57 -24.612 -0.674 18.870 1.00 0.00 +ATOM 429 N NH2 ARG A 57 -25.068 -1.190 16.597 1.00 0.00 +ATOM 430 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 431 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 432 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 433 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 434 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 435 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 436 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 437 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 438 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 439 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 440 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 441 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 442 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 443 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 444 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 445 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 446 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 447 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 448 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 449 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 450 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 451 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 452 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 453 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 454 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 455 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 456 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 457 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 458 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 459 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 460 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 461 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 466 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 467 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 468 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 473 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 474 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 475 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 476 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 477 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 478 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 479 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 480 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 481 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 482 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 483 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 484 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 485 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 486 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 487 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 488 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 489 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 490 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 491 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 492 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 493 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 494 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 495 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 496 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 497 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 498 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 499 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 500 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 501 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 502 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 503 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 504 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 505 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 506 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 507 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 508 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 509 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 510 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 511 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 516 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 517 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 518 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 519 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 520 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 521 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 522 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 523 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 524 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 525 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 526 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 527 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 528 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 529 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 530 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 531 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 536 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 541 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 542 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 543 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 544 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 545 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 546 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 547 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 548 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 549 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 550 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 551 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 552 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 553 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 554 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 555 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 556 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 557 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 558 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 559 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 560 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 561 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 562 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 563 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 564 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 565 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 566 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 567 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 568 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 569 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 570 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 571 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 572 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 573 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 574 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 575 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 576 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 577 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 578 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 579 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 580 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 581 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 582 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 583 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 584 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 585 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 589 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 590 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 591 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 592 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo63_s20.cif b/soup/screen/mmifs/denovo63_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5a40e7e665ab6b2def159e2e38ba9bf7c4b27057 --- /dev/null +++ b/soup/screen/mmifs/denovo63_s20.cif @@ -0,0 +1,573 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 15 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 16 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 17 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 18 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 19 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 24 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 25 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 26 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 31 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 36 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 37 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 38 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 43 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 44 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 45 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 46 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 47 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 48 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 49 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 50 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 51 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 52 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 53 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 54 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 59 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 60 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 61 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 66 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 67 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 68 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 69 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 70 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 71 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 72 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 73 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 74 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 75 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 76 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 81 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 82 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 83 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 88 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 89 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 90 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 95 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 96 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 101 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 102 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 103 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 108 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 109 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 110 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 111 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 112 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 113 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 114 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 115 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 120 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 121 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 122 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 123 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 124 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 125 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 126 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 127 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 132 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 133 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 138 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 143 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 144 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 145 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 150 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 151 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 152 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 153 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 154 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 159 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 160 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 161 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 166 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 167 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 168 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 169 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 174 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 175 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 176 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 181 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 186 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 187 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 188 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 193 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 194 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 195 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 196 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 197 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 198 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 199 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 204 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 205 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 206 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 207 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 208 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 209 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 210 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 211 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 212 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 213 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 214 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 215 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 216 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 217 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 218 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 219 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 220 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 221 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 222 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 223 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 224 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 225 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 226 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 227 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 228 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 229 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 230 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 231 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 232 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 233 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 234 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 235 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 236 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 237 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 238 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 239 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 240 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 241 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 246 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 247 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 248 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 249 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 250 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 251 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 252 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 253 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 254 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 255 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 256 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 257 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 258 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 259 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 260 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 261 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 262 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 263 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 264 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 265 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 266 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 267 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 268 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 269 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 270 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 271 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 272 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 273 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 274 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 275 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 276 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 277 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 278 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 279 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 280 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 281 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 282 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 283 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 284 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 285 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 286 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 287 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 288 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 289 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 290 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 291 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 292 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 293 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 294 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 295 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 296 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 297 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 298 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 299 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 300 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 301 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 302 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 303 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 304 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 305 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 306 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 307 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 308 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 309 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 310 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 311 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 312 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 313 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 314 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 315 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 316 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 317 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 318 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 319 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 320 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 321 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 322 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 323 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 324 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 325 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 326 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 327 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 328 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 329 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 330 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 331 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 332 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 333 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 334 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 335 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 336 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 337 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 338 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 339 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 340 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 341 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 342 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 343 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 344 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 345 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 346 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 347 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 348 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 349 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 350 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 351 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 352 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 353 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 354 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 355 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 356 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 357 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 358 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 359 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 360 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 361 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 362 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 363 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 364 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 365 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 366 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 367 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 368 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 369 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 370 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 371 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 372 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 373 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 374 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 375 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 376 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 377 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 378 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 383 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 384 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 385 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 386 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 387 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 388 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 389 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 390 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 391 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 392 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 393 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 394 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 395 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 400 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 401 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 402 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 403 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 404 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 405 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 406 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 407 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 408 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 409 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 410 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 411 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 412 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 413 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 414 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 415 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 416 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 417 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 418 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 419 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 420 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 421 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 422 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 423 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 424 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 425 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 426 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 431 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 432 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 433 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 434 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 435 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 436 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 437 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 438 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 439 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 440 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 441 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 442 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 443 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 444 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 445 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 446 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 447 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 448 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 449 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 450 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 451 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 452 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 453 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 454 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 455 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 456 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 457 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 458 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 459 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 460 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 461 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 462 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 463 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 464 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 465 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 466 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 467 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 468 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 469 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 470 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 471 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 472 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 473 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 474 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 475 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 476 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 477 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 478 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 479 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 480 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 481 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 482 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 483 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 484 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 485 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 486 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 487 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 488 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 489 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 490 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 491 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 492 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 493 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 494 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 495 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 496 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 497 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 498 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 499 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 500 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 501 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 502 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 503 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 504 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 505 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 506 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 507 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 508 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 509 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 510 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 511 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 512 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 513 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 514 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 515 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 516 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 517 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 518 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 519 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 520 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 521 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 522 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 523 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 524 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 525 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 526 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 527 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 528 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 529 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 530 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 531 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 532 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 533 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 534 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 535 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 536 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 537 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 538 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 539 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 540 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 541 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 542 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 543 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 544 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 545 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 546 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 547 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 548 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 549 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 550 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 551 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 552 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 553 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 554 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 555 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 556 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 557 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo64_s20.cif b/soup/screen/mmifs/denovo64_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4bfbb9167c091a615d4a35022527375d31f5cb24 --- /dev/null +++ b/soup/screen/mmifs/denovo64_s20.cif @@ -0,0 +1,590 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 13 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 14 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 15 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 16 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 29 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 30 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 31 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 32 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 33 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 42 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 43 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 44 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 49 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 50 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 51 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 52 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 53 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 54 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 55 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 60 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 61 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 62 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 67 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 68 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 69 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 70 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 71 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 76 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 77 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 78 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 83 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 84 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 85 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 86 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 87 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 88 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 89 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 90 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 91 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 92 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 93 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 94 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 95 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 96 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 97 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 98 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 99 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 100 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 101 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 102 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 103 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 104 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 105 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 106 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 107 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 108 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 109 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 110 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 111 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 112 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 117 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 118 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 123 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 124 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 125 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 126 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 127 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 132 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 133 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 134 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 143 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 148 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 149 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 150 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 151 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 152 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 161 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 162 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 163 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 164 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 165 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 166 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 167 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 168 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 169 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 170 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 171 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 172 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 173 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 174 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 175 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 176 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 177 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 178 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 179 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 180 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 181 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 182 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 183 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 184 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 185 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 190 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 191 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 192 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 193 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 194 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 195 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 196 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 197 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 198 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 199 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 204 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 205 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 206 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 211 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 212 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 213 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 214 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 215 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 216 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 217 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 218 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 219 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 220 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 221 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 222 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 223 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 228 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 229 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 230 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 231 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 232 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 233 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 234 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 239 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 240 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 241 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 246 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 247 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 248 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 253 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 254 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 255 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 256 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 257 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 262 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 263 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 264 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 265 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 266 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 267 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 268 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 269 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 270 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 271 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 272 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 273 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 274 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 275 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 276 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 277 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 278 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 279 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 280 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 281 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 282 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 283 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 284 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 289 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 290 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 291 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 292 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 293 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 294 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 295 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 296 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 297 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 298 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 299 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 300 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 301 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 310 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 311 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 312 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 317 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 318 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 323 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 324 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 325 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 330 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 331 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 332 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 333 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 334 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 335 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 336 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 337 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 338 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 339 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 340 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 341 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 342 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 343 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 344 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 345 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 350 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 351 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 352 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 353 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 354 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 355 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 356 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 361 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 362 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 363 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 364 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 365 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 366 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 367 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 372 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 373 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 374 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 379 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 380 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 381 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 382 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 383 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 384 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 385 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 386 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 387 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 388 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 389 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 390 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 391 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 392 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 393 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 394 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 395 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 396 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 397 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 398 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 399 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 400 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 401 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 402 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 407 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 412 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 413 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 418 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 419 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 420 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 421 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 422 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 423 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 424 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 425 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 426 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 427 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 428 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 429 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 430 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 431 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 432 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 433 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 434 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 435 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 436 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 437 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 438 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 443 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 444 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 445 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 446 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 447 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 452 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 453 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 454 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 455 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 456 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 457 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 458 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 459 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 460 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 461 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 462 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 463 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 464 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 465 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 466 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 471 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 472 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 473 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 474 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 475 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 476 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 477 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 478 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 479 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 480 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 481 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 482 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 483 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 484 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 485 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 486 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 487 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 488 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 489 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 490 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 491 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 492 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 493 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 494 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 495 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 496 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 501 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 502 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 503 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 504 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 505 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 506 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 507 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 508 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 509 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 510 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 511 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 512 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 513 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 514 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 515 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 516 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 517 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 518 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 519 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 520 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 521 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 522 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 523 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 524 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 525 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 530 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 531 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 532 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 533 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 534 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 535 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 536 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 541 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 542 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 543 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 548 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 549 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 554 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 559 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 560 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 561 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 562 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 563 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 564 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 565 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 570 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 571 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 572 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 573 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 574 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo65_s20.cif b/soup/screen/mmifs/denovo65_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..09f26b159f263df13919ba62843ade5b3e69ad0e --- /dev/null +++ b/soup/screen/mmifs/denovo65_s20.cif @@ -0,0 +1,600 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 17 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 18 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 19 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 24 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 25 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 26 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 27 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 28 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 29 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 30 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 31 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 32 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 33 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 34 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 35 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 36 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 37 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 38 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 39 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 40 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 41 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 42 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 43 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 44 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 45 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 46 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 47 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 48 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 49 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 50 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 51 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 52 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 53 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 54 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 59 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 60 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 61 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 62 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 63 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 64 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 65 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 66 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 67 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 68 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 69 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 74 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 75 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 76 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 77 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 78 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 79 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 80 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 81 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 82 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 83 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 84 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 93 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 94 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 95 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 96 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 97 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 98 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 99 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 100 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 101 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 102 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 103 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 104 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 105 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 106 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 107 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 116 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 117 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 118 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 123 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 124 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 125 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 126 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 127 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 128 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 129 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 130 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 131 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 132 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 133 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 138 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 139 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 140 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 141 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 142 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 147 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 148 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 149 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 154 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 155 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 156 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 157 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 158 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 163 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 164 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 165 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 166 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 167 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 168 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 169 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 170 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 171 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 172 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 173 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 174 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 175 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 176 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 177 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 178 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 179 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 180 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 181 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 182 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 183 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 184 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 185 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 186 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 187 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 188 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 189 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 190 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 191 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 192 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 193 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 194 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 195 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 196 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 197 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 198 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 199 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 200 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 201 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 202 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 203 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 204 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 205 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 206 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 207 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 208 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 209 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 210 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 211 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 212 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 213 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 214 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 215 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 216 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 217 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 218 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 219 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 220 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 221 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 222 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 223 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 224 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 225 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 226 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 227 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 228 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 229 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 230 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 231 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 232 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 233 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 234 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 235 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 236 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 237 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 238 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 239 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 240 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 241 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 242 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 243 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 244 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 245 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 246 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 247 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 248 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 249 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 250 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 251 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 252 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 253 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 254 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 255 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 256 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 257 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 258 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 259 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 260 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 261 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 262 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 263 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 264 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 265 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 266 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 267 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 268 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 269 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 270 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 271 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 272 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 273 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 274 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 275 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 276 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 277 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 278 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 279 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 280 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 285 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 286 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 287 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 288 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 289 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 290 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 291 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 292 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 293 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 294 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 295 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 296 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 297 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 298 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 299 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 300 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 305 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 306 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 307 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 308 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 309 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 310 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 311 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 312 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 313 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 314 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 315 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 316 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 317 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 318 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 319 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 320 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 321 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 322 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 323 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 328 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 329 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 330 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 331 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 332 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 333 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 334 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 335 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 336 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 337 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 338 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 339 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 340 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 341 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 342 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 343 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 344 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 345 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 346 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 347 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 348 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 349 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 350 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 351 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 352 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 353 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 354 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 355 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 356 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 357 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 358 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 359 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 360 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 361 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 362 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 363 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 364 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 369 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 370 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 371 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 372 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 373 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 374 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 375 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 376 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 377 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 378 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 379 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 380 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 381 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 382 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 383 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 388 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 389 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 390 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 395 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 396 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 397 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 398 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 399 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 400 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 401 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 406 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 407 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 408 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 409 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 410 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 411 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 412 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 413 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 414 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 415 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 416 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 417 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 418 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 419 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 420 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 421 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 422 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 423 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 424 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 429 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 430 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 431 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 432 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 433 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 434 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 439 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 440 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 441 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 442 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 447 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 448 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 449 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 450 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 451 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 452 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 453 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 454 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 455 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 456 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 457 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 458 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 459 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 460 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 461 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 462 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 463 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 464 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 465 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 466 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 467 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 468 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 469 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 470 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 471 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 472 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 473 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 474 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 475 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 476 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 477 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 478 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 479 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 480 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 481 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 482 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 483 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 484 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 485 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 486 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 487 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 488 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 489 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 490 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 491 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 492 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 493 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 494 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 495 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 496 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 497 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 498 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 499 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 500 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 501 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 502 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 503 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 504 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 505 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 506 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 507 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 508 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 509 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 510 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 511 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 512 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 513 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 518 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 519 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 520 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 521 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 522 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 523 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 524 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 525 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 530 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 531 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 532 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 533 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 534 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 539 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 540 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 541 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 542 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 543 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 544 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 545 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 546 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 547 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 548 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 549 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 550 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 551 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 552 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 553 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 554 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 555 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 556 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 557 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 558 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 559 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 560 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 561 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 562 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 563 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 564 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 565 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 570 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 571 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 572 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 573 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 574 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 578 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 579 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 580 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 581 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 582 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 583 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 584 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo66_s20.cif b/soup/screen/mmifs/denovo66_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..243d2ec8593bf564e49a95786f56afbe7a5f10b1 --- /dev/null +++ b/soup/screen/mmifs/denovo66_s20.cif @@ -0,0 +1,581 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 15 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 16 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 17 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 22 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 23 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 24 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 25 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 30 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 31 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 32 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 33 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 38 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 43 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 44 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 45 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 46 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 47 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 52 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 53 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 58 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 59 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 60 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 65 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 66 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 67 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 68 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 73 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 74 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 75 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 76 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 81 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 82 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 83 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 84 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 85 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 90 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 91 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 92 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 93 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 94 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 95 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 96 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 97 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 98 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 99 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 100 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 101 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 102 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 107 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 108 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 109 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 110 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 111 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 116 N N GLY A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA GLY A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C GLY A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O GLY A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 125 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 126 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 131 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 132 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 133 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 134 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 135 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 136 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 137 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 138 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 139 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 140 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 145 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 146 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 147 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 148 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 149 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 158 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 159 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 164 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 165 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 166 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 171 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 172 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 173 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 174 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 179 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 180 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 181 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 182 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 183 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 188 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 189 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 190 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 191 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 192 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 193 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 194 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 195 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 196 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 197 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 198 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 199 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 200 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 201 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 202 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 203 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 204 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 205 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 206 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 207 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 208 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 209 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 214 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 215 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 216 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 221 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 222 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 223 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 224 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 225 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 226 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 227 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 228 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 229 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 230 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 231 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 236 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 237 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 238 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 239 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 240 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 241 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 242 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 247 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 248 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 253 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 258 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 259 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 260 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 261 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 262 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 263 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 264 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 265 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 266 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 267 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 268 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 269 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 274 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 279 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 280 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 281 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 282 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 283 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 284 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 285 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 286 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 287 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 288 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 289 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 290 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 291 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 292 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 293 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 294 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 295 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 296 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 297 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 302 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 303 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 304 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 305 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 306 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 307 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 308 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 309 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 310 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 311 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 312 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 313 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 314 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 315 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 316 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 317 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 318 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 319 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 320 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 321 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 322 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 323 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 324 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 325 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 326 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 327 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 328 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 329 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 330 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 331 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 336 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 337 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 338 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 339 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 340 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 341 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 342 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 343 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 344 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 345 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 346 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 347 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 348 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 349 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 350 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 351 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 352 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 353 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 354 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 355 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 360 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 361 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 362 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 363 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 364 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 365 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 366 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 367 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 368 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 369 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 370 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 371 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 372 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 373 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 374 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 375 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 376 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 377 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 378 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 379 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 380 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 381 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 382 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 383 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 384 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 385 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 386 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 387 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 388 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 389 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 390 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 391 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 392 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 393 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 394 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 399 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 400 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 401 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 402 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 403 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 404 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 405 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 406 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 407 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 408 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 409 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 410 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 411 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 412 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 413 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 414 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 415 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 416 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 417 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 418 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 419 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 420 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 421 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 422 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 423 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 424 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 425 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 426 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 427 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 428 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 429 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 430 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 431 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 432 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 433 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 434 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 435 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 436 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 437 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 438 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 439 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 440 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 441 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 442 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 443 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 444 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 445 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 446 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 447 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 448 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 449 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 450 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 451 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 452 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 453 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 454 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 455 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 456 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 457 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 458 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 459 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 460 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 461 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 462 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 463 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 464 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 465 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 466 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 467 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 468 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 469 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 470 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 471 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 472 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 473 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 474 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 475 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 476 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 477 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 478 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 479 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 480 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 481 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 482 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 483 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 484 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 485 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 486 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 487 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 488 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 489 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 494 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 495 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 496 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 497 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 498 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 503 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 504 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 505 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 506 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 507 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 508 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 509 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 510 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 511 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 512 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 513 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 514 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 515 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 516 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 517 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 518 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 519 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 520 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 521 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 522 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 523 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 524 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 525 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 526 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 527 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 528 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 529 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 530 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 531 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 532 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 533 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 534 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 535 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 536 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 537 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 538 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 539 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 540 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 541 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 542 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 543 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 544 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 545 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 546 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 547 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 548 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 549 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 550 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 551 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 552 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 553 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 554 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 555 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 556 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 557 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 562 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 563 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 564 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 565 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo67_s20.cif b/soup/screen/mmifs/denovo67_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c449c94af5004ef564e2c6cee10034464fc85fc4 --- /dev/null +++ b/soup/screen/mmifs/denovo67_s20.cif @@ -0,0 +1,616 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 12 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 13 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 14 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 15 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 16 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 17 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 18 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 23 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 24 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 25 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 26 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 31 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 32 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 33 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 34 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 35 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 40 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 45 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 46 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 47 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 52 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 53 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 54 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 55 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 56 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 57 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 58 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 59 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 60 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 61 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 62 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 63 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 64 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 65 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 66 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 71 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 72 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 73 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 74 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 79 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 80 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 81 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 82 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 83 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 84 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 85 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 86 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 87 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 88 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 93 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 94 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 95 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 96 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 101 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 102 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 103 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 104 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 105 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 106 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 107 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 108 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 109 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 110 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 111 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 112 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 117 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 118 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 119 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 120 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 121 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 122 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 123 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 124 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 125 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 126 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 127 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 128 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 129 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 130 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 131 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 132 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 133 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 134 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 135 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 136 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 137 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 138 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 139 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 140 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 141 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 142 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 143 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 144 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 145 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 146 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 147 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 148 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 149 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 150 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 151 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 152 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 153 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 154 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 155 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 156 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 157 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 158 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 159 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 160 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 161 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 162 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 163 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 164 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 165 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 166 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 167 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 168 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 169 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 170 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 171 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 172 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 173 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 174 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 175 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 176 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 177 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 178 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 179 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 180 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 181 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 182 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 183 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 184 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 185 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 186 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 187 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 188 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 189 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 190 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 191 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 192 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 193 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 194 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 195 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 196 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 197 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 198 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 199 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 200 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 201 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 202 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 203 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 204 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 205 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 206 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 207 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 208 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 209 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 210 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 211 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 212 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 213 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 214 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 215 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 216 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 217 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 218 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 219 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 220 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 221 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 222 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 223 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 224 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 225 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 226 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 227 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 228 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 229 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 230 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 231 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 232 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 233 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 234 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 235 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 236 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 237 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 238 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 239 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 240 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 241 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 242 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 243 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 244 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 245 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 246 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 247 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 248 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 249 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 250 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 251 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 252 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 253 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 254 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 255 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 256 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 257 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 258 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 259 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 260 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 261 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 262 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 263 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 264 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 265 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 266 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 267 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 268 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 269 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 270 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 271 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 272 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 273 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 274 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 275 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 276 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 277 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 278 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 283 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 284 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 285 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 286 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 287 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 288 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 289 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 290 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 291 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 292 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 293 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 294 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 295 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 296 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 297 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 298 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 299 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 300 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 301 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 302 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 303 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 304 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 305 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 306 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 307 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 308 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 309 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 314 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 319 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 320 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 321 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 322 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 323 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 328 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 329 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 330 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 331 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 332 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 333 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 334 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 335 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 336 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 337 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 338 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 339 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 340 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 341 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 342 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 343 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 344 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 345 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 346 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 347 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 348 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 349 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 350 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 351 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 352 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 353 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 354 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 355 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 356 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 357 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 358 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 359 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 360 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 361 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 362 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 363 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 364 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 365 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 366 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 367 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 368 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 369 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 370 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 371 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 372 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 373 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 378 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 379 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 380 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 381 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 382 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 383 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 384 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 385 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 386 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 387 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 388 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 389 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 390 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 391 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 392 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 393 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 394 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 395 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 400 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 401 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 402 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 403 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 404 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 405 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 406 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 407 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 408 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 409 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 410 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 411 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 412 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 413 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 414 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 415 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 416 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 417 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 418 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 419 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 420 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 421 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 422 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 423 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 424 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 425 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 426 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 427 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 428 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 429 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 430 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 431 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 432 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 437 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 438 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 443 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 444 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 445 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 446 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 447 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 448 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 449 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 450 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 451 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 456 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 457 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 458 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 459 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 460 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 461 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 462 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 463 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 464 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 465 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 466 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 467 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 468 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 469 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 470 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 471 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 472 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 473 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 474 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 475 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 476 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 477 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 478 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 479 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 480 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 481 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 482 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 483 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 484 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 485 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 486 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 491 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 492 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 493 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 494 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 499 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 500 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 501 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 502 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 507 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 508 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 509 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 510 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 511 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 512 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 513 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 514 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 515 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 516 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 517 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 518 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 519 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 520 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 521 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 522 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 527 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 528 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 529 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 530 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 531 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 536 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 537 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 538 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 539 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 540 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 541 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 542 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 543 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 544 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 545 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 546 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 547 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 548 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 549 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 554 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 555 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 556 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 557 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 558 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 559 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 560 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 561 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 562 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 563 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 564 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 565 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 566 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 567 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 572 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 573 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 574 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 575 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 576 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 577 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 578 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 579 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 584 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 585 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 586 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 587 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 588 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 589 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 590 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 591 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 592 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 593 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 594 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 595 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 596 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 597 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 598 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 599 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 600 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo68_s20.cif b/soup/screen/mmifs/denovo68_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ba2e955e59e47fe7e7a970876381d95b40d17562 --- /dev/null +++ b/soup/screen/mmifs/denovo68_s20.cif @@ -0,0 +1,614 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 13 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 14 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 15 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 20 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 25 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 26 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 27 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 28 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 29 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 34 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 35 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 36 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 41 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 42 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 43 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 44 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 45 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 50 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 51 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 52 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 57 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 62 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 63 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 64 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 65 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 66 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 71 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 72 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 73 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 74 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 75 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 80 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 81 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 82 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 83 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 84 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 85 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 86 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 87 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 88 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 89 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 90 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 91 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 92 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 97 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 98 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 99 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 104 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 105 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 106 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 107 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 108 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 117 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 118 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 119 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 120 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 121 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 122 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 123 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 132 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 133 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 134 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 135 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 136 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 137 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 138 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 139 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 140 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 145 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 146 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 147 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 148 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 149 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 154 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 159 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 160 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 161 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 162 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 163 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 164 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 165 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 166 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 167 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 168 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 169 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 170 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 171 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 176 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 177 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 178 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 179 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 180 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 181 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 182 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 183 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 188 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 193 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 198 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 199 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 200 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 205 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 206 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 211 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 212 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 213 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 214 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 215 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 216 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 217 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 218 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 219 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 220 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 221 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 222 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 223 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 228 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 229 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 230 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 231 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 232 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 233 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 234 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 235 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 236 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 237 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 238 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 239 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 240 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 241 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 242 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 243 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 244 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 245 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 246 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 247 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 248 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 249 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 250 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 251 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 252 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 253 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 254 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 259 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 260 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 261 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 262 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 263 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 268 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 269 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 270 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 275 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 276 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 277 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 278 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 279 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 284 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 285 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 286 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 291 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 296 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 297 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 298 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 299 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 300 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 301 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 302 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 303 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 304 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 305 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 306 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 311 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 312 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 317 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 318 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 319 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 324 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 325 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 326 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 327 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 328 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 329 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 330 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 331 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 332 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 333 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 334 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 335 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 336 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 337 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 338 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 339 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 340 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 341 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 342 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 343 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 344 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 345 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 350 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 351 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 352 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 353 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 354 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 355 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 356 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 357 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 358 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 359 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 360 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 361 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 362 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 363 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 364 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 365 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 366 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 367 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 368 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 369 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 370 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 375 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 376 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 377 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 378 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 379 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 384 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 385 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 386 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 387 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 388 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 389 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 390 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 391 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 392 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 393 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 394 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 399 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 400 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 401 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 402 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 403 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 404 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 405 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 406 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 407 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 408 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 409 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 410 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 411 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 412 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 413 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 418 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 419 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 420 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 421 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 422 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 423 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 424 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 429 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 430 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 431 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 436 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 437 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 438 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 439 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 440 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 441 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 442 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 443 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 444 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 445 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 446 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 447 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 448 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 449 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 450 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 451 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 452 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 453 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 454 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 455 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 456 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 457 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 462 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 463 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 464 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 465 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 466 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 467 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 468 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 469 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 470 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 471 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 472 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 473 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 474 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 475 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 476 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 477 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 478 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 479 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 480 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 481 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 482 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 483 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 484 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 489 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 490 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 491 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 496 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 497 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 498 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 499 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 500 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 501 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 502 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 503 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 504 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 505 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 506 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 507 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 508 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 509 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 510 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 511 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 512 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 513 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 514 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 515 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 516 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 517 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 518 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 519 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 520 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 521 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 522 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 523 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 524 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 525 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 526 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 527 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 528 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 529 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 530 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 531 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 532 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 533 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 534 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 535 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 536 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 537 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 538 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 539 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 540 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 541 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 542 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 543 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 544 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 545 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 546 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 547 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 548 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 549 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 550 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 555 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 556 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 557 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 558 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 559 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 560 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 561 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 562 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 563 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 564 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 565 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 566 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 567 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 568 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 569 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 570 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 571 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 572 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 573 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 574 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 575 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 576 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 577 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 578 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 579 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 584 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 592 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 593 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 594 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 595 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 596 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 597 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 598 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo69_s20.cif b/soup/screen/mmifs/denovo69_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..5487c47a11f0274f0ab721d5f4eb2be00c0682e1 --- /dev/null +++ b/soup/screen/mmifs/denovo69_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 15 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 16 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 17 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 18 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 23 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 24 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 25 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 26 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 27 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 32 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 33 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 34 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 35 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 36 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 37 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 38 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 43 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 44 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 45 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 46 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 47 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 52 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 53 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 54 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 59 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 60 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 61 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 62 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 63 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 64 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 65 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 66 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 67 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 68 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 69 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 74 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 75 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 76 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 77 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 78 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 79 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 80 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 81 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 82 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 83 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 84 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 85 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 86 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 87 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 88 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 89 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 90 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 91 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 92 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 93 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 94 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 95 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 96 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 97 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 98 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 99 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 100 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 101 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 102 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 103 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 104 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 105 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 106 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 107 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 108 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 109 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 110 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 111 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 112 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 113 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 114 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 115 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 116 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 117 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 118 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 119 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 120 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 121 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 122 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 123 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 124 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 125 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 126 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 127 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 128 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 129 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 130 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 131 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 132 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 133 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 134 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 135 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 136 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 137 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 138 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 139 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 140 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 141 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 142 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 143 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 144 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 145 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 146 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 147 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 148 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 149 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 150 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 151 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 152 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 153 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 154 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 155 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 156 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 157 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 158 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 159 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 160 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 161 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 162 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 163 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 164 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 165 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 166 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 167 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 168 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 169 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 170 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 171 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 172 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 173 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 174 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 175 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 176 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 177 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 178 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 179 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 180 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 181 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 182 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 183 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 184 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 185 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 186 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 187 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 188 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 189 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 190 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 191 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 192 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 193 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 194 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 195 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 196 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 197 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 198 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 199 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 200 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 201 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 202 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 203 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 204 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 205 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 206 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 207 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 208 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 209 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 210 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 211 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 212 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 213 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 214 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 215 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 216 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 217 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 218 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 219 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 220 N N PRO A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 221 C CA PRO A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 222 C C PRO A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 223 O O PRO A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 224 C CB PRO A 28 6.917 -23.099 20.131 1.00 0.00 +ATOM 225 C CG PRO A 28 7.675 -21.989 20.897 1.00 0.00 +ATOM 226 C CD PRO A 28 7.992 -22.524 22.298 1.00 0.00 +ATOM 227 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 228 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 229 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 230 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 231 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 232 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 233 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 234 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 235 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 236 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 237 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 238 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 239 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 240 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 241 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 242 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 243 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 244 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 245 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 246 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 247 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 248 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 249 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 250 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 251 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 252 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 253 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 254 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 255 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 256 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 257 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 258 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 259 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 260 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 261 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 262 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 263 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 264 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 265 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 266 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 267 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 268 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 269 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 270 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 271 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 272 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 273 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 274 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 275 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 276 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 277 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 278 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 279 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 280 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 281 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 282 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 283 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 284 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 285 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 286 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 287 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 288 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 289 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 290 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 291 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 292 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 293 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 294 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 295 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 296 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 297 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 298 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 299 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 300 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 301 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 302 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 303 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 304 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 305 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 306 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 307 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 308 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 309 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 310 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 311 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 312 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 313 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 314 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 315 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 316 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 317 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 318 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 319 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 320 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 321 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 322 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 323 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 324 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 325 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 326 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 327 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 328 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 329 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 330 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 331 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 332 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 333 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 334 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 335 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 336 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 337 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 338 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 339 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 340 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 341 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 342 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 343 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 344 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 345 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 346 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 347 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 348 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 349 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 350 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 351 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 352 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 353 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 354 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 355 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 356 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 357 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 358 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 359 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 360 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 361 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 362 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 363 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 364 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 365 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 366 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 367 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 368 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 369 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 370 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 371 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 372 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 373 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 374 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 375 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 376 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 377 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 378 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 379 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 380 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 381 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 382 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 383 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 384 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 385 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 386 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 387 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 388 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 389 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 390 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 391 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 392 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 393 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 394 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 395 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 396 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 397 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 398 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 399 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 400 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 401 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 402 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 403 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 404 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 405 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 406 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 407 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 408 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 409 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 410 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 411 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 412 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 413 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 414 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 415 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 416 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 417 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 418 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 419 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 420 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 421 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 422 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 423 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 424 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 425 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 426 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 427 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 428 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 429 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 430 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 431 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 432 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 433 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 434 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 435 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 436 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 437 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 438 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 439 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 440 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 441 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 442 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 443 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 444 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 445 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 446 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 447 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 448 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 449 N N ASP A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 450 C CA ASP A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 451 C C ASP A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 452 O O ASP A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 453 C CB ASP A 58 -31.842 -0.543 14.266 1.00 0.00 +ATOM 454 C CG ASP A 58 -31.418 -0.947 15.645 1.00 0.00 +ATOM 455 O OD1 ASP A 58 -30.240 -1.176 15.907 1.00 0.00 +ATOM 456 O OD2 ASP A 58 -32.412 -1.455 16.573 1.00 0.00 +ATOM 457 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 458 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 459 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 460 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 461 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 462 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 463 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 464 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 465 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 466 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 467 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 468 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 469 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 470 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 471 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 472 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 473 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 474 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 475 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 476 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 477 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 478 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 479 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 480 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 481 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 482 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 483 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 484 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 485 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 486 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 487 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 488 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 489 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 490 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 491 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 492 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 493 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 494 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 495 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 496 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 497 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 498 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 499 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 500 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 501 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 502 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 503 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 504 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 505 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 506 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 507 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 508 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 509 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 510 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 511 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 512 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 513 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 514 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 515 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 516 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 517 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 518 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 519 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 520 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 521 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 522 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 523 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 524 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 525 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 526 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 527 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 528 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 529 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 530 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 531 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 532 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 533 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 534 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 535 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 536 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 537 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 538 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 539 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 540 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 541 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 542 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 543 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 544 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 545 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 546 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 547 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 548 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 549 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 550 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 551 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 552 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 553 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 554 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 555 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 556 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 557 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 558 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 559 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 560 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 561 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 562 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 563 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 564 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 565 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 566 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 567 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 568 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 569 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 570 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 571 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 572 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 573 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 574 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 575 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 576 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 577 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 578 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 579 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 584 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 585 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 586 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 587 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 588 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 592 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 593 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 594 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 595 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 596 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo6_s20.cif b/soup/screen/mmifs/denovo6_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3f6097efec265e5bf6be1b636a8d5a2762d379c1 --- /dev/null +++ b/soup/screen/mmifs/denovo6_s20.cif @@ -0,0 +1,610 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 17 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 18 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 19 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 20 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 21 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 26 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 27 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 28 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 29 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 30 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 31 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 32 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 33 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 34 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 35 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 36 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 37 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 38 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 43 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 44 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 45 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 46 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 47 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 52 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 53 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 54 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 59 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 60 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 61 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 62 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 63 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 64 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 65 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 66 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 67 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 68 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 69 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 70 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 71 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 72 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 73 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 74 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 75 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 76 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 77 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 78 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 79 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 80 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 81 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 82 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 83 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 84 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 85 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 86 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 87 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 88 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 89 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 90 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 91 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 92 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 93 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 98 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 99 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 100 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 101 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 102 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 103 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 104 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 105 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 106 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 107 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 108 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 109 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 110 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 111 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 112 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 113 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 114 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 115 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 116 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 121 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 122 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 123 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 124 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 125 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 130 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 131 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 132 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 133 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 134 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 135 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 136 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 137 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 138 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 139 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 140 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 141 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 142 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 143 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 144 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 145 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 146 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 147 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 148 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 149 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 150 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 151 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 156 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 157 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 158 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 159 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 160 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 161 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 162 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 163 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 164 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 165 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 166 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 167 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 168 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 169 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 170 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 171 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 172 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 173 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 174 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 175 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 176 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 177 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 178 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 179 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 180 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 181 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 182 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 183 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 184 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 185 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 186 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 187 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 188 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 189 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 190 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 191 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 192 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 193 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 194 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 195 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 196 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 197 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 198 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 199 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 200 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 201 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 202 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 203 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 204 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 205 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 206 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 207 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 208 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 209 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 210 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 211 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 212 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 213 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 214 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 215 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 216 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 217 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 218 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 219 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 220 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 221 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 226 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 227 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 228 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 229 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 230 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 231 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 232 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 233 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 234 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 235 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 236 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 237 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 238 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 239 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 240 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 241 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 242 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 243 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 244 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 245 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 246 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 247 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 248 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 249 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 250 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 251 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 252 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 253 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 254 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 255 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 256 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 257 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 258 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 259 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 260 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 261 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 262 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 263 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 264 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 265 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 266 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 267 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 268 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 269 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 270 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 271 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 272 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 273 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 274 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 275 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 276 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 277 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 278 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 279 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 280 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 281 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 282 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 283 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 284 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 285 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 286 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 287 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 288 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 289 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 290 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 291 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 292 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 293 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 294 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 295 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 296 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 297 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 298 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 299 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 300 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 301 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 302 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 303 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 304 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 305 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 306 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 307 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 308 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 309 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 310 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 311 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 312 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 313 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 314 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 315 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 316 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 317 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 318 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 319 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 320 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 321 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 322 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 323 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 324 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 325 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 326 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 327 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 328 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 329 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 330 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 331 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 332 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 333 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 334 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 335 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 336 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 337 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 338 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 339 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 340 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 341 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 342 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 343 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 344 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 345 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 346 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 347 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 348 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 349 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 350 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 351 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 352 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 353 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 354 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 355 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 356 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 357 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 358 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 359 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 360 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 361 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 362 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 363 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 364 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 365 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 366 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 367 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 368 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 369 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 370 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 371 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 372 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 373 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 374 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 375 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 376 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 377 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 378 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 379 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 380 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 381 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 382 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 383 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 384 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 385 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 386 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 387 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 388 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 389 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 390 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 391 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 392 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 393 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 394 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 395 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 396 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 397 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 398 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 399 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 400 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 401 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 402 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 403 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 404 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 409 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 410 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 411 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 412 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 413 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 414 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 415 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 416 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 417 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 418 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 419 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 420 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 421 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 422 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 427 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 428 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 429 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 430 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 431 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 432 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 433 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 434 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 435 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 436 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 437 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 438 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 439 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 440 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 441 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 442 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 443 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 444 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 445 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 446 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 447 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 448 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 449 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 450 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 451 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 452 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 453 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 454 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 455 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 456 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 457 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 458 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 459 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 460 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 461 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 462 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 463 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 464 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 469 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 470 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 471 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 472 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 473 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 474 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 475 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 476 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 477 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 478 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 479 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 480 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 481 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 482 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 483 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 484 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 485 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 486 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 487 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 488 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 489 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 490 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 491 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 492 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 493 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 494 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 495 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 496 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 497 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 498 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 499 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 500 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 505 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 506 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 507 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 512 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 513 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 514 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 515 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 516 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 517 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 518 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 519 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 520 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 521 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 522 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 523 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 524 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 525 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 526 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 527 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 528 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 529 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 534 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 535 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 536 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 537 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 538 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 539 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 540 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 541 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 542 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 543 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 544 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 545 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 546 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 547 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 548 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 549 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 550 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 551 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 552 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 553 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 554 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 555 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 556 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 557 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 558 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 559 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 560 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 561 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 562 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 563 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 564 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 565 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 566 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 571 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 572 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 577 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 578 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 579 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 580 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 581 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 586 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 587 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 588 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 592 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 593 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 594 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo70_s20.cif b/soup/screen/mmifs/denovo70_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ba721107c9fa8a3ad9f4123f9a0f767dbc3f068c --- /dev/null +++ b/soup/screen/mmifs/denovo70_s20.cif @@ -0,0 +1,585 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 10 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 11 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 12 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 23 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 24 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 25 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 26 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 27 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 28 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 29 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 30 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 31 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 36 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 37 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 38 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 43 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 44 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 49 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 50 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 55 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 56 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 57 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 58 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 59 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 60 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 61 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 62 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 63 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 64 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 65 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 66 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 67 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 68 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 69 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 70 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 71 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 72 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 73 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 74 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 75 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 76 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 77 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 78 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 79 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 80 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 81 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 82 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 83 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 84 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 85 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 86 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 87 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 88 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 89 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 90 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 91 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 92 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 93 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 94 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 95 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 96 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 97 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 98 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 99 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 100 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 101 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 102 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 103 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 104 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 105 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 106 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 107 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 108 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 109 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 110 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 111 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 112 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 113 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 114 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 115 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 116 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 117 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 118 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 119 N N LYS A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 120 C CA LYS A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 121 C C LYS A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 122 O O LYS A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 123 C CB LYS A 20 15.949 -5.654 13.570 1.00 0.00 +ATOM 124 C CG LYS A 20 15.629 -4.406 14.440 1.00 0.00 +ATOM 125 C CD LYS A 20 15.471 -3.163 13.552 1.00 0.00 +ATOM 126 C CE LYS A 20 14.110 -2.499 13.844 1.00 0.00 +ATOM 127 N NZ LYS A 20 13.085 -3.043 12.944 1.00 0.00 +ATOM 128 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 129 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 130 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 131 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 132 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 133 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 134 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 135 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 136 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 137 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 138 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 139 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 140 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 141 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 142 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 143 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 144 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 145 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 146 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 147 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 148 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 149 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 150 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 151 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 152 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 153 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 154 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 155 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 156 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 157 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 158 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 159 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 160 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 161 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 162 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 163 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 164 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 165 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 166 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 167 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 168 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 169 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 170 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 171 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 172 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 173 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 174 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 175 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 176 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 177 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 178 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 179 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 180 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 181 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 182 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 183 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 184 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 185 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 186 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 187 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 188 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 189 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 190 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 191 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 192 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 193 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 194 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 195 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 196 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 197 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 198 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 199 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 200 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 201 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 202 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 203 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 204 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 205 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 206 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 207 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 208 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 209 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 210 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 211 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 212 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 213 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 214 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 215 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 216 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 217 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 222 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 223 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 224 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 225 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 226 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 227 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 228 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 229 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 230 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 231 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 232 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 233 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 234 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 235 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 236 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 237 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 238 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 239 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 240 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 241 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 242 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 243 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 244 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 245 N N PRO A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 246 C CA PRO A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 247 C C PRO A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 248 O O PRO A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 249 C CB PRO A 37 -4.861 -27.509 13.653 1.00 0.00 +ATOM 250 C CG PRO A 37 -5.373 -28.928 13.995 1.00 0.00 +ATOM 251 C CD PRO A 37 -4.426 -29.525 15.042 1.00 0.00 +ATOM 252 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 253 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 254 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 255 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 256 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 257 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 258 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 259 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 260 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 261 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 262 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 263 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 264 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 265 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 266 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 267 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 268 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 269 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 270 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 271 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 272 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 273 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 274 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 275 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 276 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 277 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 278 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 279 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 280 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 281 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 282 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 283 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 284 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 285 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 286 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 287 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 288 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 289 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 290 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 291 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 292 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 293 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 294 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 295 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 296 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 297 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 298 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 299 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 300 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 301 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 302 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 303 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 304 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 305 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 310 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 311 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 312 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 313 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 314 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 315 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 316 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 317 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 318 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 319 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 320 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 321 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 322 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 323 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 324 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 325 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 326 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 327 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 328 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 329 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 330 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 331 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 332 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 333 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 334 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 335 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 336 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 337 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 338 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 339 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 340 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 341 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 342 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 343 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 344 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 345 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 346 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 347 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 348 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 349 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 350 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 351 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 356 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 357 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 358 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 359 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 360 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 361 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 362 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 363 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 368 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 369 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 370 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 371 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 372 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 373 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 374 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 375 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 376 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 377 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 378 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 379 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 380 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 381 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 382 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 383 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 384 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 385 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 386 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 387 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 388 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 389 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 390 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 391 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 392 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 393 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 394 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 395 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 396 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 397 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 398 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 399 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 400 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 401 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 402 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 403 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 404 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 405 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 406 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 407 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 408 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 409 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 410 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 411 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 412 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 413 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 414 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 415 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 416 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 417 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 418 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 419 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 420 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 421 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 422 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 423 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 424 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 425 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 426 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 427 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 428 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 429 N N LYS A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 430 C CA LYS A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 431 C C LYS A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 432 O O LYS A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 433 C CB LYS A 62 -38.746 10.982 16.104 1.00 0.00 +ATOM 434 C CG LYS A 62 -38.785 11.702 17.481 1.00 0.00 +ATOM 435 C CD LYS A 62 -37.984 13.012 17.420 1.00 0.00 +ATOM 436 C CE LYS A 62 -38.880 14.177 17.889 1.00 0.00 +ATOM 437 N NZ LYS A 62 -39.575 14.767 16.738 1.00 0.00 +ATOM 438 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 439 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 440 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 441 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 442 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 443 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 444 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 445 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 450 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 451 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 452 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 453 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 454 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 455 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 456 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 457 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 458 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 459 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 460 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 461 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 462 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 463 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 464 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 465 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 466 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 467 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 468 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 469 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 470 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 471 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 472 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 473 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 474 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 475 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 476 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 481 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 482 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 483 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 484 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 485 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 486 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 487 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 488 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 489 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 490 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 491 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 492 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 493 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 494 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 495 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 496 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 497 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 502 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 503 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 504 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 505 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 506 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 507 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 508 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 509 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 510 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 511 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 512 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 513 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 514 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 515 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 516 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 517 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 518 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 519 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 520 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 521 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 522 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 523 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 524 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 525 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 526 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 527 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 528 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 529 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 530 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 531 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 532 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 533 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 534 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 535 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 536 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 537 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 538 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 539 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 540 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 545 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 550 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 551 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 552 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 553 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 554 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 555 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 556 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 557 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 558 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 559 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 560 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 561 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 562 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 563 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 564 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 565 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 566 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 567 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 568 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 569 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo71_s20.cif b/soup/screen/mmifs/denovo71_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..563bec5a33846da893d45cd6ae2c436f02d1e603 --- /dev/null +++ b/soup/screen/mmifs/denovo71_s20.cif @@ -0,0 +1,578 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 10 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 11 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 12 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 17 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 18 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 19 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 24 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 25 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 26 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 27 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 32 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 33 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 34 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 35 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 36 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 37 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 38 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 43 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 48 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 49 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 54 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 55 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 56 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 61 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 62 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 63 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 64 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 65 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 70 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 75 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 76 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 77 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 78 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 79 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 80 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 81 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 86 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 87 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 88 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 89 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 90 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 91 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 92 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 93 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 94 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 99 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 104 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 105 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 106 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 107 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 108 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 109 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 110 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 115 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 116 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 117 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 118 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 119 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 124 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 125 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 126 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 135 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 136 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 137 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 138 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 139 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 140 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 141 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 142 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 143 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 144 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 145 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 146 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 147 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 148 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 149 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 150 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 151 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 152 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 153 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 154 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 155 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 156 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 157 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 158 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 159 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 160 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 161 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 162 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 163 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 164 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 165 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 166 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 167 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 168 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 169 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 170 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 171 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 172 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 173 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 174 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 175 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 184 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 185 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 186 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 187 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 188 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 189 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 190 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 191 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 192 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 193 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 194 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 195 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 196 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 197 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 198 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 199 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 200 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 201 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 202 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 203 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 204 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 205 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 206 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 207 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 208 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 209 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 210 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 211 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 212 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 213 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 214 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 215 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 216 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 217 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 218 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 219 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 220 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 221 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 222 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 227 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 228 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 229 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 230 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 231 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 232 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 233 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 234 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 235 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 236 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 237 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 238 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 239 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 240 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 241 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 242 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 243 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 244 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 245 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 246 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 247 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 248 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 249 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 250 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 251 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 252 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 253 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 254 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 255 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 256 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 257 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 258 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 259 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 260 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 261 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 262 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 263 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 264 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 265 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 266 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 267 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 268 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 269 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 270 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 271 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 272 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 273 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 274 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 275 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 276 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 277 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 278 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 279 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 280 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 281 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 282 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 283 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 284 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 285 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 286 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 287 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 288 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 289 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 290 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 291 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 292 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 293 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 294 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 295 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 296 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 297 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 298 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 299 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 300 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 301 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 302 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 303 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 304 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 305 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 306 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 307 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 308 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 309 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 310 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 311 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 312 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 313 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 314 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 315 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 316 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 317 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 318 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 319 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 320 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 321 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 322 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 323 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 324 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 325 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 326 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 327 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 328 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 329 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 330 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 331 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 332 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 333 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 334 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 335 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 336 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 337 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 338 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 339 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 340 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 341 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 342 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 343 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 344 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 345 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 346 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 347 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 348 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 349 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 350 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 351 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 352 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 353 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 354 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 355 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 356 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 357 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 358 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 359 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 360 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 361 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 362 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 363 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 364 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 365 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 366 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 367 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 368 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 369 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 370 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 371 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 372 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 373 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 374 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 375 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 376 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 377 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 378 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 379 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 380 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 381 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 382 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 383 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 384 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 385 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 386 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 387 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 388 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 389 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 390 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 391 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 392 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 393 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 394 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 395 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 400 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 401 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 402 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 403 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 404 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 405 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 406 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 407 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 412 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 413 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 414 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 415 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 416 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 417 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 418 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 419 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 420 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 421 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 422 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 423 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 424 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 425 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 426 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 427 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 428 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 429 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 430 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 431 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 432 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 433 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 434 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 435 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 436 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 437 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 438 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 439 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 440 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 441 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 442 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 443 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 444 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 445 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 446 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 447 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 448 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 449 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 450 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 451 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 452 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 453 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 454 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 455 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 456 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 457 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 458 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 459 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 460 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 461 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 462 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 463 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 464 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 465 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 466 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 467 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 468 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 469 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 470 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 471 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 472 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 473 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 474 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 475 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 476 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 477 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 478 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 479 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 480 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 481 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 482 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 483 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 484 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 485 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 486 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 487 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 488 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 489 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 490 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 491 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 492 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 493 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 494 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 495 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 496 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 497 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 498 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 499 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 500 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 501 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 502 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 503 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 504 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 505 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 506 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 507 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 508 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 509 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 510 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 511 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 512 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 513 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 514 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 515 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 516 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 517 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 518 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 519 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 520 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 521 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 522 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 523 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 524 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 525 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 526 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 527 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 528 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 529 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 530 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 531 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 532 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 533 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 534 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 535 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 536 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 537 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 538 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 539 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 540 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 541 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 542 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 543 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 544 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 545 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 546 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 547 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 548 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 549 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 550 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 551 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 552 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 553 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 554 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 555 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 556 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 557 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 558 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 559 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 560 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 561 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 562 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo72_s20.cif b/soup/screen/mmifs/denovo72_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3459ec6da8f07907c0f4b0aff6fd58b1227d8d82 --- /dev/null +++ b/soup/screen/mmifs/denovo72_s20.cif @@ -0,0 +1,599 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 15 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 16 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 17 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 18 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 19 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 20 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 21 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 22 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 23 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 24 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 25 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 26 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 31 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 32 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 37 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 42 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 47 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 48 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 49 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 50 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 55 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 56 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 57 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 58 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 59 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 60 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 61 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 62 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 63 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 64 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 65 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 66 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 67 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 68 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 69 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 70 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 71 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 72 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 73 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 74 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 75 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 76 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 77 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 78 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 79 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 80 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 81 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 82 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 83 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 84 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 85 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 86 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 87 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 88 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 89 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 90 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 91 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 92 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 93 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 94 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 95 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 96 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 97 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 98 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 99 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 104 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 105 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 106 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 107 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 108 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 109 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 110 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 111 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 112 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 113 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 114 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 115 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 116 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 117 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 122 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 123 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 124 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 125 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 126 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 127 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 128 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 133 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 134 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 135 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 136 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 137 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 138 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 139 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 140 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 141 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 142 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 143 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 144 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 145 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 146 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 147 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 148 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 149 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 150 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 151 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 152 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 153 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 154 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 155 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 156 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 157 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 158 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 159 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 160 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 161 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 162 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 163 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 164 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 165 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 166 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 167 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 168 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 169 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 170 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 175 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 176 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 177 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 178 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 179 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 180 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 181 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 186 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 187 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 188 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 193 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 194 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 195 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 196 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 197 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 198 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 199 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 200 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 205 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 206 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 207 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 208 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 209 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 210 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 211 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 212 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 213 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 214 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 215 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 216 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 217 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 218 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 219 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 220 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 221 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 222 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 223 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 224 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 225 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 226 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 227 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 228 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 229 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 230 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 231 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 232 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 233 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 234 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 235 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 236 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 237 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 238 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 239 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 240 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 241 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 246 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 247 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 248 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 249 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 250 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 251 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 252 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 253 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 254 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 255 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 256 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 257 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 258 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 259 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 260 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 261 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 262 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 263 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 264 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 265 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 266 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 267 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 268 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 269 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 270 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 271 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 272 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 273 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 274 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 275 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 276 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 277 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 278 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 279 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 284 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 285 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 286 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 287 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 288 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 289 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 290 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 291 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 292 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 293 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 294 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 295 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 296 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 297 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 302 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 303 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 304 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 305 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 306 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 307 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 308 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 309 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 310 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 311 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 312 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 313 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 314 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 315 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 316 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 317 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 318 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 319 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 320 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 321 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 322 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 323 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 324 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 325 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 326 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 327 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 328 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 329 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 330 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 331 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 332 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 333 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 334 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 335 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 336 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 337 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 338 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 339 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 340 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 341 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 342 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 343 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 344 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 345 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 346 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 347 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 348 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 349 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 350 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 351 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 352 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 353 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 354 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 355 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 356 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 357 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 358 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 359 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 360 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 361 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 362 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 363 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 364 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 365 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 366 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 367 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 368 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 369 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 370 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 371 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 372 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 373 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 374 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 375 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 376 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 377 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 378 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 379 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 380 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 381 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 382 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 387 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 388 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 389 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 390 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 391 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 392 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 393 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 394 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 395 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 396 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 397 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 398 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 399 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 400 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 401 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 402 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 403 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 404 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 405 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 406 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 407 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 408 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 409 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 410 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 411 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 412 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 413 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 414 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 415 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 416 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 417 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 418 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 419 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 420 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 421 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 422 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 423 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 424 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 425 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 426 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 427 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 428 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 429 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 434 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 435 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 436 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 437 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 438 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 439 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 440 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 441 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 442 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 443 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 444 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 449 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 450 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 451 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 452 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 453 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 458 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 459 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 460 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 461 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 462 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 463 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 464 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 465 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 466 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 467 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 468 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 469 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 470 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 471 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 472 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 473 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 474 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 475 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 476 N N ARG A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 477 C CA ARG A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 478 C C ARG A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 479 O O ARG A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 480 C CB ARG A 67 -28.346 15.591 19.150 1.00 0.00 +ATOM 481 C CG ARG A 67 -29.747 15.276 19.694 1.00 0.00 +ATOM 482 C CD ARG A 67 -29.904 15.789 21.145 1.00 0.00 +ATOM 483 N NE ARG A 67 -28.714 15.460 21.939 1.00 0.00 +ATOM 484 C CZ ARG A 67 -27.957 16.783 22.181 1.00 0.00 +ATOM 485 N NH1 ARG A 67 -27.511 17.048 23.349 1.00 0.00 +ATOM 486 N NH2 ARG A 67 -27.556 17.622 21.044 1.00 0.00 +ATOM 487 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 488 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 489 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 490 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 491 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 492 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 493 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 494 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 495 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 496 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 497 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 498 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 499 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 500 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 501 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 502 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 503 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 504 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 505 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 506 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 507 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 508 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 509 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 510 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 511 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 512 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 513 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 514 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 515 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 516 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 517 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 518 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 519 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 520 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 521 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 522 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 523 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 524 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 525 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 526 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 527 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 528 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 533 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 534 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 535 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 536 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 537 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 538 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 539 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 540 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 541 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 542 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 543 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 544 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 545 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 546 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 547 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 548 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 549 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 550 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 551 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 552 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 553 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 554 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 555 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 556 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 557 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 558 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 559 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 564 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 565 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 566 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 567 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 568 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 569 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 570 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 571 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 572 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 573 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 574 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 575 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 576 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 577 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 581 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 582 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 583 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo73_s20.cif b/soup/screen/mmifs/denovo73_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ad80874ec371fcd4b1071ddc2034d8bf190c0b8c --- /dev/null +++ b/soup/screen/mmifs/denovo73_s20.cif @@ -0,0 +1,598 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 18 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 19 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 20 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 25 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 30 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 31 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 36 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 37 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 38 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 43 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 44 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 45 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 46 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 51 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 52 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 53 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 54 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 55 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 60 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 61 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 62 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 63 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 64 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 69 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 70 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 71 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 72 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 73 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 74 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 75 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 80 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 81 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 82 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 83 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 88 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 89 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 90 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 91 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 96 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 97 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 102 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 103 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 104 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 105 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 106 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 107 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 108 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 109 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 110 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 111 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 112 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 117 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 118 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 119 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 124 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 125 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 126 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 127 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 128 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 129 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 130 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 131 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 132 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 133 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 134 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 135 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 136 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 137 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 142 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 143 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 144 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 145 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 146 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 147 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 148 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 149 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 150 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 151 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 152 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 153 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 154 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 155 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 156 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 157 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 158 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 159 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 160 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 161 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 162 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 163 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 164 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 165 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 166 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 167 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 168 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 169 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 170 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 171 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 176 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 177 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 178 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 179 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 188 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 189 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 190 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 191 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 200 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 201 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 202 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 203 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 204 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 205 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 206 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 207 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 208 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 209 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 210 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 211 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 212 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 213 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 214 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 215 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 216 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 221 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 222 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 223 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 224 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 225 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 226 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 227 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 228 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 229 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 230 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 231 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 232 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 233 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 234 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 235 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 236 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 237 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 238 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 239 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 240 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 241 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 242 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 243 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 244 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 245 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 246 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 247 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 252 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 253 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 254 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 255 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 256 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 257 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 258 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 263 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 264 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 269 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 270 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 271 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 272 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 273 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 278 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 279 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 280 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 281 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 282 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 291 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 292 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 293 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 294 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 299 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 300 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 301 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 306 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 307 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 308 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 309 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 310 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 311 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 312 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 313 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 314 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 315 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 316 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 317 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 318 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 319 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 320 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 325 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 326 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 327 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 328 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 329 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 338 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 339 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 340 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 341 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 342 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 347 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 348 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 349 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 350 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 351 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 352 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 353 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 354 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 355 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 356 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 357 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 358 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 359 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 360 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 361 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 362 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 363 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 368 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 369 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 370 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 371 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 372 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 373 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 374 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 375 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 376 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 377 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 378 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 379 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 380 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 381 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 382 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 383 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 384 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 385 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 386 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 387 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 388 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 389 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 390 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 391 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 392 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 393 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 394 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 395 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 396 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 397 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 398 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 399 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 400 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 401 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 402 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 403 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 404 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 405 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 406 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 407 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 408 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 409 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 410 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 411 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 412 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 413 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 414 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 415 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 416 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 417 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 418 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 419 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 420 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 421 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 422 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 423 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 424 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 425 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 426 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 427 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 428 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 429 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 430 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 431 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 432 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 433 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 434 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 435 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 436 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 437 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 438 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 439 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 440 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 441 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 442 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 443 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 444 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 445 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 446 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 447 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 448 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 449 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 450 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 451 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 452 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 457 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 458 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 459 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 460 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 461 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 462 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 463 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 464 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 465 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 466 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 467 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 468 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 469 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 470 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 471 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 472 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 473 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 474 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 475 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 476 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 477 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 478 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 479 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 480 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 481 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 482 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 483 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 484 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 485 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 486 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 487 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 488 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 489 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 494 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 495 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 496 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 497 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 498 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 499 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 500 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 501 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 502 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 503 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 504 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 505 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 506 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 507 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 512 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 513 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 514 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 519 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 520 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 521 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 522 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 523 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 524 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 525 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 526 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 527 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 528 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 529 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 530 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 531 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 532 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 533 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 534 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 535 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 536 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 537 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 538 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 539 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 540 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 541 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 542 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 543 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 544 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 545 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 546 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 547 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 548 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 549 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 550 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 551 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 552 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 553 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 554 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 555 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 556 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 557 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 558 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 559 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 560 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 561 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 562 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 563 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 564 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 569 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 570 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 571 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 572 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 573 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 574 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 575 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 576 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 577 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 578 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 579 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 580 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 581 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 582 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo74_s20.cif b/soup/screen/mmifs/denovo74_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..edf695a68f218320091531553fde4942f01e79c3 --- /dev/null +++ b/soup/screen/mmifs/denovo74_s20.cif @@ -0,0 +1,611 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 12 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 13 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 14 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 19 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 20 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 21 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 26 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 27 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 32 N N GLU A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA GLU A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C GLU A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O GLU A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB GLU A 6 -0.401 4.426 -7.315 1.00 0.00 +ATOM 37 C CG GLU A 6 0.835 3.661 -7.836 1.00 0.00 +ATOM 38 C CD GLU A 6 1.672 3.139 -6.654 1.00 0.00 +ATOM 39 O OE1 GLU A 6 2.495 3.867 -6.132 1.00 0.00 +ATOM 40 O OE2 GLU A 6 1.697 1.740 -6.371 1.00 0.00 +ATOM 41 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 46 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 47 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 48 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 49 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 54 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 55 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 56 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 57 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 58 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 63 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 64 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 69 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 74 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 75 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 76 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 77 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 78 N N LYS A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 79 C CA LYS A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 80 C C LYS A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 81 O O LYS A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 82 C CB LYS A 12 1.335 -3.486 1.685 1.00 0.00 +ATOM 83 C CG LYS A 12 0.808 -2.284 0.851 1.00 0.00 +ATOM 84 C CD LYS A 12 -0.016 -1.340 1.738 1.00 0.00 +ATOM 85 C CE LYS A 12 0.549 0.091 1.620 1.00 0.00 +ATOM 86 N NZ LYS A 12 1.568 0.312 2.654 1.00 0.00 +ATOM 87 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 92 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 93 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 94 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 95 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 100 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 101 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 102 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 103 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 104 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 105 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 106 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 111 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 112 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 113 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 114 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 115 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 120 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 121 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 122 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 127 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 128 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 129 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 130 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 131 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 132 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 133 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 134 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 135 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 136 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 141 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 142 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 143 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 144 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 145 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 150 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 151 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 152 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 153 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 154 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 155 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 156 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 157 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 158 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 163 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 164 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 165 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 170 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 171 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 172 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 173 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 174 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 175 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 176 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 181 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 182 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 183 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 184 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 185 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 186 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 187 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 188 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 189 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 190 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 191 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 192 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 193 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 194 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 195 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 196 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 197 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 198 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 199 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 204 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 205 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 206 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 207 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 208 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 213 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 214 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 215 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 216 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 217 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 218 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 219 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 224 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 225 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 226 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 227 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 228 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 233 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 234 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 235 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 240 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 241 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 242 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 247 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 248 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 249 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 250 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 251 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 252 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 253 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 254 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 255 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 256 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 257 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 262 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 263 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 264 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 265 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 266 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 267 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 268 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 269 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 270 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 271 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 272 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 273 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 274 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 275 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 276 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 277 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 278 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 279 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 280 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 281 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 282 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 283 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 284 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 285 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 286 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 287 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 288 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 289 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 290 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 291 N N VAL A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA VAL A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C VAL A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O VAL A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 C CB VAL A 41 -3.147 -19.684 23.370 1.00 0.00 +ATOM 296 C CG2 VAL A 41 -3.581 -18.422 22.583 1.00 0.00 +ATOM 297 C CG1 VAL A 41 -2.995 -19.326 24.862 1.00 0.00 +ATOM 298 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 303 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 304 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 305 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 306 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 307 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 308 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 309 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 310 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 311 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 312 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 313 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 314 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 315 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 316 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 317 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 318 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 319 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 320 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 321 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 322 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 323 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 324 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 325 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 326 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 327 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 328 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 329 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 330 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 331 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 332 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 333 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 334 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 335 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 336 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 337 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 338 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 339 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 340 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 341 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 342 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 343 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 344 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 345 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 346 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 347 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 348 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 349 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 350 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 351 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 352 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 353 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 354 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 355 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 356 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 361 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 362 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 363 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 364 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 365 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 366 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 367 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 368 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 369 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 370 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 371 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 372 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 373 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 374 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 379 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 380 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 381 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 382 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 383 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 384 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 385 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 386 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 387 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 388 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 389 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 390 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 391 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 392 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 393 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 394 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 395 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 396 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 397 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 398 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 399 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 400 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 401 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 402 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 403 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 404 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 405 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 406 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 407 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 408 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 409 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 410 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 411 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 412 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 413 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 414 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 415 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 416 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 417 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 418 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 419 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 420 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 421 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 422 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 423 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 424 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 425 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 426 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 427 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 428 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 429 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 430 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 431 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 432 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 433 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 434 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 435 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 436 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 437 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 438 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 439 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 440 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 441 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 442 N N ASP A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 443 C CA ASP A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 444 C C ASP A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 445 O O ASP A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 446 C CB ASP A 61 -34.005 9.662 19.173 1.00 0.00 +ATOM 447 C CG ASP A 61 -32.833 10.251 18.451 1.00 0.00 +ATOM 448 O OD1 ASP A 61 -32.982 11.125 17.600 1.00 0.00 +ATOM 449 O OD2 ASP A 61 -31.568 9.539 18.451 1.00 0.00 +ATOM 450 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 451 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 452 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 453 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 454 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 455 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 456 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 457 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 458 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 459 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 460 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 461 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 462 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 463 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 464 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 465 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 466 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 467 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 468 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 473 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 474 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 475 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 476 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 477 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 482 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 483 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 484 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 485 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 486 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 487 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 488 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 489 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 490 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 491 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 492 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 493 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 498 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 499 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 500 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 505 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 506 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 507 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 508 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 509 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 510 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 511 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 512 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 513 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 514 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 515 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 516 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 517 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 518 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 519 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 520 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 521 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 522 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 523 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 524 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 525 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 526 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 527 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 528 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 529 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 530 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 531 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 532 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 533 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 534 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 535 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 536 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 537 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 538 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 539 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 540 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 541 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 542 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 547 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 548 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 549 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 550 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 551 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 552 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 553 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 554 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 555 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 556 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 557 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 558 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 559 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 560 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 561 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 562 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 563 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 564 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 565 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 570 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 571 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 572 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 573 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 574 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 575 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 576 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 577 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 578 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 579 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 580 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 581 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 582 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 583 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 584 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 585 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 586 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 587 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 588 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 589 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 590 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 591 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 592 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 593 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 594 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 595 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo75_s20.cif b/soup/screen/mmifs/denovo75_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ece7be8c71c4453dc003a681a770f7d9c1651793 --- /dev/null +++ b/soup/screen/mmifs/denovo75_s20.cif @@ -0,0 +1,608 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 13 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 14 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 15 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 20 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 25 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 26 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 27 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 32 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 33 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 34 N N LYS A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA LYS A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C LYS A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O LYS A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB LYS A 6 -0.416 4.481 -7.379 1.00 0.00 +ATOM 39 C CG LYS A 6 0.427 3.292 -6.837 1.00 0.00 +ATOM 40 C CD LYS A 6 1.896 3.445 -7.260 1.00 0.00 +ATOM 41 C CE LYS A 6 2.794 3.374 -6.007 1.00 0.00 +ATOM 42 N NZ LYS A 6 3.004 4.723 -5.467 1.00 0.00 +ATOM 43 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 48 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 49 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 50 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 51 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 52 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 57 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 62 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 63 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 64 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 65 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 66 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 71 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 72 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 73 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 74 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 75 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 80 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 81 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 82 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 83 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 84 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 85 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 86 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 87 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 88 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 93 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 94 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 95 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 100 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 101 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 102 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 103 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 104 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 105 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 106 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 111 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 116 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 117 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 118 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 123 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 124 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 125 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 126 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 127 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 132 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 133 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 134 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 135 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 136 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 137 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 138 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 143 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 144 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 145 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 146 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 147 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 148 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 149 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 150 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 151 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 152 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 153 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 158 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 159 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 160 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 161 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 162 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 163 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 164 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 165 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 166 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 167 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 168 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 169 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 170 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 171 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 172 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 173 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 174 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 175 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 180 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 181 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 182 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 183 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 184 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 185 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 186 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 187 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 188 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 189 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 190 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 191 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 192 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 193 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 194 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 195 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 196 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 197 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 202 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 203 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 204 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 205 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 206 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 207 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 208 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 209 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 210 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 211 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 212 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 213 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 214 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 215 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 216 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 217 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 218 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 219 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 220 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 221 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 222 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 227 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 232 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 233 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 234 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 235 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 236 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 237 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 238 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 239 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 240 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 241 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 242 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 243 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 244 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 245 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 246 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 247 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 248 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 249 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 250 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 251 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 252 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 253 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 254 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 255 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 256 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 257 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 258 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 259 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 260 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 261 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 262 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 263 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 264 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 265 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 266 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 267 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 268 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 269 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 274 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 275 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 276 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 277 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 282 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 283 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 288 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 289 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 290 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 291 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 292 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 293 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 294 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 295 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 296 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 297 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 298 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 299 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 300 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 301 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 302 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 303 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 304 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 305 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 306 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 307 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 308 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 309 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 310 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 311 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 312 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 313 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 314 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 315 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 316 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 317 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 318 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 319 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 320 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 321 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 322 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 323 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 324 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 325 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 326 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 327 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 328 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 329 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 330 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 331 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 332 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 333 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 334 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 335 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 336 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 337 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 338 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 339 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 340 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 341 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 342 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 343 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 344 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 345 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 346 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 347 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 348 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 349 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 350 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 351 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 352 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 353 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 354 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 355 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 356 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 357 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 358 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 359 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 360 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 361 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 362 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 363 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 364 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 365 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 366 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 367 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 368 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 369 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 370 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 371 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 372 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 373 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 374 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 375 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 376 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 377 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 378 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 379 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 380 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 381 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 382 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 383 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 384 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 385 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 386 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 387 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 388 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 389 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 390 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 391 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 392 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 393 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 394 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 395 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 396 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 397 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 398 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 399 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 400 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 401 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 402 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 403 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 404 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 405 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 406 N N GLU A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 407 C CA GLU A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 408 C C GLU A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 409 O O GLU A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 410 C CB GLU A 54 -23.997 -0.954 4.275 1.00 0.00 +ATOM 411 C CG GLU A 54 -24.263 -2.475 4.293 1.00 0.00 +ATOM 412 C CD GLU A 54 -25.496 -2.787 5.160 1.00 0.00 +ATOM 413 O OE1 GLU A 54 -25.367 -2.918 6.363 1.00 0.00 +ATOM 414 O OE2 GLU A 54 -26.708 -3.210 4.536 1.00 0.00 +ATOM 415 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 420 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 421 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 422 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 423 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 424 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 425 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 426 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 427 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 428 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 429 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 430 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 431 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 432 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 433 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 434 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 435 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 436 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 437 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 438 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 443 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 444 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 445 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 446 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 447 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 448 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 449 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 450 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 451 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 452 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 453 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 454 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 455 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 456 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 457 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 458 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 459 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 460 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 461 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 462 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 463 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 464 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 473 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 474 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 475 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 476 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 477 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 478 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 479 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 480 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 481 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 482 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 483 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 484 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 489 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 490 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 491 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 492 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 493 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 494 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 495 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 496 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 497 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 498 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 499 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 500 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 505 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 506 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 507 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 508 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 509 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 510 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 511 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 512 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 513 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 514 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 515 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 516 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 517 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 518 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 519 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 520 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 521 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 522 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 527 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 528 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 529 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 530 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 531 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 532 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 533 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 534 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 535 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 536 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 537 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 538 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 539 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 544 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 545 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 546 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 547 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 548 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 549 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 550 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 551 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 552 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 553 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 554 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 555 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 556 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 557 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 558 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 559 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 560 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 561 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 562 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 563 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 564 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 565 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 566 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 567 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 568 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 569 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 570 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 571 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 572 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 573 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 574 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 575 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 576 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 577 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 578 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 579 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 580 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 581 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 582 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 583 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 584 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 585 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 586 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 587 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 588 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 592 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo76_s20.cif b/soup/screen/mmifs/denovo76_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c7379f32d2d335bfb7b315a6d9b23dffe35e7136 --- /dev/null +++ b/soup/screen/mmifs/denovo76_s20.cif @@ -0,0 +1,597 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 11 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 12 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 13 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 14 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 15 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 16 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 29 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 30 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 31 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 32 N N GLY A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA GLY A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C GLY A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O GLY A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 41 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 42 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 47 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 48 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 49 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 50 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 55 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 56 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 61 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 62 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 63 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 68 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 69 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 78 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 79 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 80 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 81 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 82 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 83 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 84 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 89 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 90 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 91 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 92 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 93 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 94 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 95 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 96 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 97 N N ALA A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA ALA A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C ALA A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O ALA A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB ALA A 15 8.879 3.915 3.899 1.00 0.00 +ATOM 102 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 107 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 108 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 109 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 110 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 111 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 112 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 113 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 114 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 119 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 120 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 121 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 122 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 123 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 124 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 125 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 126 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 127 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 128 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 129 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 130 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 131 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 132 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 133 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 134 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 135 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 136 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 137 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 138 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 139 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 140 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 141 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 142 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 143 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 144 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 145 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 146 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 147 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 148 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 149 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 150 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 151 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 152 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 153 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 154 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 155 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 156 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 157 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 158 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 159 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 160 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 161 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 162 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 163 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 164 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 165 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 166 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 167 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 168 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 169 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 170 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 171 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 172 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 173 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 174 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 175 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 176 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 177 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 178 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 179 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 180 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 181 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 182 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 183 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 184 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 185 N N SER A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 186 C CA SER A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 187 C C SER A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 188 O O SER A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 189 C CB SER A 28 6.906 -23.129 20.089 1.00 0.00 +ATOM 190 O OG SER A 28 7.456 -22.561 21.291 1.00 0.00 +ATOM 191 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 192 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 193 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 194 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 195 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 196 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 197 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 198 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 199 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 200 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 205 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 206 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 207 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 208 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 209 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 210 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 211 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 212 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 213 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 214 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 215 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 216 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 217 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 218 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 219 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 220 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 221 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 222 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 223 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 224 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 225 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 226 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 227 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 228 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 229 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 230 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 231 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 232 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 233 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 234 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 235 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 236 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 237 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 238 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 239 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 240 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 241 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 242 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 243 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 244 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 245 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 246 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 247 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 248 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 249 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 250 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 251 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 252 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 253 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 254 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 255 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 256 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 257 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 258 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 259 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 260 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 261 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 262 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 263 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 264 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 265 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 266 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 267 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 268 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 269 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 270 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 271 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 272 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 273 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 274 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 275 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 276 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 277 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 278 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 279 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 280 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 281 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 282 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 283 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 284 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 285 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 286 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 287 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 288 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 289 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 290 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 291 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 292 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 293 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 294 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 295 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 296 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 297 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 298 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 299 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 300 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 301 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 302 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 303 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 304 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 305 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 306 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 307 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 308 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 309 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 310 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 311 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 312 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 313 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 314 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 315 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 316 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 317 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 318 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 319 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 320 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 321 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 322 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 323 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 324 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 325 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 326 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 327 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 328 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 329 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 330 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 331 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 332 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 333 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 334 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 335 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 336 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 337 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 338 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 339 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 340 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 341 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 342 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 343 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 344 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 345 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 346 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 347 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 348 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 349 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 350 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 351 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 352 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 353 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 354 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 355 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 356 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 357 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 358 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 359 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 360 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 361 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 362 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 363 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 364 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 365 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 366 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 367 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 368 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 369 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 370 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 371 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 372 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 373 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 374 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 375 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 376 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 377 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 378 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 379 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 380 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 381 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 382 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 383 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 384 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 385 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 386 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 387 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 388 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 389 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 390 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 391 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 392 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 393 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 394 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 395 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 396 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 397 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 398 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 399 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 400 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 401 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 402 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 403 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 404 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 405 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 406 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 407 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 408 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 409 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 410 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 415 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 416 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 417 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 418 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 419 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 420 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 421 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 422 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 423 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 424 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 425 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 426 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 427 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 428 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 429 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 430 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 431 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 432 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 433 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 434 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 435 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 436 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 437 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 438 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 439 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 440 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 441 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 442 N N PRO A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA PRO A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C PRO A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O PRO A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB PRO A 64 -33.048 15.378 17.131 1.00 0.00 +ATOM 447 C CG PRO A 64 -32.745 14.810 18.538 1.00 0.00 +ATOM 448 C CD PRO A 64 -31.446 15.457 19.030 1.00 0.00 +ATOM 449 N N ARG A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA ARG A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C ARG A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O ARG A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB ARG A 65 -32.895 10.628 18.629 1.00 0.00 +ATOM 454 C CG ARG A 65 -33.429 10.803 17.200 1.00 0.00 +ATOM 455 C CD ARG A 65 -32.535 10.056 16.182 1.00 0.00 +ATOM 456 N NE ARG A 65 -31.116 10.294 16.473 1.00 0.00 +ATOM 457 C CZ ARG A 65 -30.549 8.976 17.041 1.00 0.00 +ATOM 458 N NH1 ARG A 65 -29.424 8.541 16.620 1.00 0.00 +ATOM 459 N NH2 ARG A 65 -31.177 8.346 18.211 1.00 0.00 +ATOM 460 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 461 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 462 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 463 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 464 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 465 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 466 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 467 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 468 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 469 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 470 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 471 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 472 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 473 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 474 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 475 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 476 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 481 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 482 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 483 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 484 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 485 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 486 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 487 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 492 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 493 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 494 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 495 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 496 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 497 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 498 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 499 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 500 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 501 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 502 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 503 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 504 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 505 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 506 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 507 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 508 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 509 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 510 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 511 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 512 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 513 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 514 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 515 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 516 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 517 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 518 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 519 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 520 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 521 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 522 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 523 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 524 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 525 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 526 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 527 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 528 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 529 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 530 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 531 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 532 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 533 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 534 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 535 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 536 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 537 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 538 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 539 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 540 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 541 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 542 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 543 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 544 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 545 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 546 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 547 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 548 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 549 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 550 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 551 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 552 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 553 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 554 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 555 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 556 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 557 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 558 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 559 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 564 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 565 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 566 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 567 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 568 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 569 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 570 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 571 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 572 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 573 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 574 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 575 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 576 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 577 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 578 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 579 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 580 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 581 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo77_s20.cif b/soup/screen/mmifs/denovo77_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..08ef7329d07d3047df677b9a3807cdb8ecfec998 --- /dev/null +++ b/soup/screen/mmifs/denovo77_s20.cif @@ -0,0 +1,607 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N ARG A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ARG A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ARG A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ARG A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ARG A 3 4.810 4.264 -4.307 1.00 0.00 +ATOM 22 C CG ARG A 3 3.442 3.623 -4.583 1.00 0.00 +ATOM 23 C CD ARG A 3 3.601 2.147 -5.017 1.00 0.00 +ATOM 24 N NE ARG A 3 4.687 2.013 -5.995 1.00 0.00 +ATOM 25 C CZ ARG A 3 5.855 1.308 -5.273 1.00 0.00 +ATOM 26 N NH1 ARG A 3 6.472 0.355 -5.858 1.00 0.00 +ATOM 27 N NH2 ARG A 3 6.399 1.869 -4.029 1.00 0.00 +ATOM 28 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 33 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 34 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 35 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 40 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 41 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 42 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 43 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 44 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 45 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 46 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 47 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 48 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 49 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 50 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 51 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 52 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 53 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 54 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 55 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 56 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 57 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 62 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 63 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 64 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 69 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 70 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 71 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 72 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 73 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 82 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 83 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 84 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 85 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 90 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 91 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 92 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 97 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 98 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 99 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 104 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 105 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 106 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 111 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 112 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 113 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 118 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 119 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 120 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 121 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 122 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 123 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 124 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 125 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 126 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 127 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 128 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 129 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 130 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 131 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 132 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 133 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 134 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 135 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 136 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 137 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 138 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 139 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 140 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 141 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 142 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 143 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 144 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 145 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 146 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 147 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 148 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 149 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 154 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 155 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 156 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 157 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 158 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 159 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 160 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 161 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 162 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 163 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 164 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 165 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 166 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 167 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 168 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 169 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 170 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 171 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 172 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 173 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 174 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 175 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 176 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 177 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 178 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 179 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 180 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 185 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 186 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 191 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 192 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 193 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 194 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 195 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 196 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 197 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 198 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 199 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 200 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 201 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 202 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 203 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 204 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 205 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 206 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 207 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 208 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 209 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 210 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 211 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 212 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 217 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 218 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 219 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 220 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 221 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 226 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 227 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 228 N N LYS A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 229 C CA LYS A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 230 C C LYS A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 231 O O LYS A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 232 C CB LYS A 30 1.440 -19.306 22.837 1.00 0.00 +ATOM 233 C CG LYS A 30 2.066 -18.453 21.699 1.00 0.00 +ATOM 234 C CD LYS A 30 3.049 -19.301 20.877 1.00 0.00 +ATOM 235 C CE LYS A 30 2.662 -19.225 19.386 1.00 0.00 +ATOM 236 N NZ LYS A 30 1.736 -20.316 19.055 1.00 0.00 +ATOM 237 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 238 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 239 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 240 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 241 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 242 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 243 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 244 N N GLY A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 245 C CA GLY A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 246 C C GLY A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 247 O O GLY A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 248 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 249 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 250 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 251 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 252 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 253 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 254 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 255 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 256 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 257 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 258 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 259 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 260 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 261 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 262 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 263 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 264 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 265 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 266 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 267 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 268 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 269 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 274 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 275 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 276 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 277 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 278 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 279 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 280 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 281 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 282 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 283 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 288 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 289 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 290 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 291 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 292 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 293 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 294 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 295 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 296 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 297 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 298 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 299 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 300 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 301 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 302 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 303 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 304 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 305 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 306 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 311 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 312 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 313 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 314 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 315 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 316 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 317 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 318 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 319 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 320 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 321 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 322 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 323 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 328 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 329 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 330 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 331 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 332 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 333 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 334 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 335 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 336 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 337 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 338 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 339 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 340 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 341 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 342 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 343 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 344 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 349 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 350 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 351 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 352 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 353 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 358 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 359 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 360 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 361 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 362 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 363 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 364 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 365 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 366 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 367 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 368 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 369 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 370 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 371 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 372 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 373 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 374 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 375 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 376 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 377 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 378 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 379 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 380 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 381 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 382 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 383 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 384 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 385 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 386 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 387 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 388 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 389 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 390 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 391 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 392 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 393 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 394 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 395 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 396 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 397 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 398 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 399 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 400 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 401 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 402 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 403 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 404 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 405 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 406 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 407 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 408 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 409 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 410 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 411 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 412 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 413 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 414 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 415 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 416 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 417 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 418 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 419 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 420 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 421 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 422 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 423 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 424 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 425 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 426 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 427 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 428 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 429 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 430 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 431 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 432 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 433 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 434 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 435 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 440 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 441 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 442 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 443 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 444 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 445 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 446 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 447 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 452 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 453 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 454 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 455 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 456 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 457 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 458 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 459 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 460 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 461 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 462 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 463 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 464 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 465 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 466 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 467 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 468 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 473 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 474 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 475 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 476 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 477 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 478 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 479 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 480 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 481 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 482 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 483 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 484 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 485 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 486 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 487 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 488 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 489 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 490 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 491 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 492 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 493 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 494 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 495 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 496 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 497 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 498 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 499 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 500 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 501 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 502 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 507 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 508 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 509 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 510 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 511 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 516 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 517 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 518 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 519 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 520 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 521 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 522 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 523 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 524 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 525 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 526 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 527 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 528 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 529 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 530 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 531 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 532 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 533 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 534 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 535 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 536 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 537 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 538 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 539 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 540 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 541 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 542 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 543 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 544 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 545 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 546 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 547 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 548 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 549 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 550 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 551 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 552 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 553 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 554 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 555 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 556 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 557 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 558 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 559 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 564 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 565 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 566 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 571 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 572 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 573 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 574 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 575 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 576 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 577 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 578 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 579 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 580 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 581 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 586 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 587 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 588 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 589 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 590 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 591 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo78_s20.cif b/soup/screen/mmifs/denovo78_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ea105dbee24547f19450d3f80816e13437cd4a01 --- /dev/null +++ b/soup/screen/mmifs/denovo78_s20.cif @@ -0,0 +1,578 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 13 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 14 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 15 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 20 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 21 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 40 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 41 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 42 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 43 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 48 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 49 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 50 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 51 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 52 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 53 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 54 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 59 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 60 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 65 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 66 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 67 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 80 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 81 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 82 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 83 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 84 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 89 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 90 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 91 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 92 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 93 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 98 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 99 N N LYS A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA LYS A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C LYS A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O LYS A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB LYS A 15 8.917 3.881 3.755 1.00 0.00 +ATOM 104 C CG LYS A 15 8.368 4.707 4.953 1.00 0.00 +ATOM 105 C CD LYS A 15 7.065 4.084 5.477 1.00 0.00 +ATOM 106 C CE LYS A 15 7.202 3.820 6.990 1.00 0.00 +ATOM 107 N NZ LYS A 15 7.720 2.465 7.216 1.00 0.00 +ATOM 108 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 113 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 114 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 115 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 116 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 117 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 118 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 119 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 124 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 125 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 126 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 131 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 132 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 133 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 134 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 135 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 136 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 137 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 138 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 139 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 140 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 141 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 142 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 143 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 144 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 145 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 146 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 151 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 152 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 153 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 154 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 155 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 156 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 157 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 158 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 159 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 160 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 161 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 166 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 167 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 168 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 169 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 170 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 171 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 172 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 173 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 174 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 175 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 180 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 181 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 182 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 183 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 184 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 189 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 190 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 191 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 192 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 193 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 194 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 195 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 200 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 201 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 202 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 203 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 204 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 205 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 206 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 207 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 208 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 209 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 210 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 211 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 212 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 213 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 214 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 215 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 216 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 217 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 222 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 223 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 224 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 225 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 226 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 227 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 228 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 229 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 230 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 231 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 236 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 237 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 238 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 239 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 240 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 241 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 242 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 243 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 244 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 245 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 246 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 247 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 248 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 249 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 250 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 251 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 252 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 253 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 254 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 255 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 256 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 257 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 258 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 259 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 260 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 261 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 262 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 263 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 264 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 265 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 266 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 267 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 268 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 269 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 270 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 271 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 272 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 273 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 274 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 275 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 276 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 277 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 278 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 279 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 280 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 281 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 282 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 283 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 284 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 285 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 286 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 287 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 288 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 289 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 294 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 295 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 296 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 297 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 298 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 299 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 300 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 301 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 302 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 303 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 304 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 305 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 306 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 307 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 308 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 309 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 310 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 311 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 316 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 317 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 318 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 319 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 320 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 321 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 322 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 327 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 328 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 329 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 330 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 331 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 332 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 333 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 338 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 339 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 340 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 341 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 342 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 343 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 344 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 349 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 350 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 351 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 352 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 353 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 354 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 355 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 356 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 357 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 358 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 359 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 360 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 365 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 370 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 371 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 372 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 373 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 374 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 375 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 376 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 377 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 378 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 379 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 380 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 381 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 382 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 383 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 384 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 385 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 386 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 387 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 388 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 389 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 390 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 391 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 392 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 393 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 394 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 395 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 396 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 397 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 398 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 399 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 400 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 401 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 402 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 407 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 408 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 409 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 410 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 411 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 412 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 413 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 414 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 415 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 416 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 417 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 418 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 419 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 420 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 421 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 422 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 423 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 424 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 425 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 426 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 427 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 428 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 429 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 430 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 431 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 436 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 437 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 438 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 439 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 440 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 441 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 442 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 443 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 444 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 449 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 450 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 451 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 452 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 453 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 454 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 455 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 456 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 457 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 458 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 459 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 464 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 465 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 466 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 467 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 468 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 469 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 470 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 471 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 472 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 473 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 474 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 475 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 476 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 477 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 478 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 479 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 480 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 481 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 482 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 483 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 484 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 485 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 486 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 487 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 488 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 489 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 490 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 491 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 492 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 493 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 494 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 495 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 496 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 497 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 498 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 503 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 504 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 505 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 506 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 507 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 508 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 509 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 510 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 511 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 512 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 517 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 518 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 519 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 524 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 525 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 526 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 527 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 528 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 529 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 530 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 531 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 532 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 533 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 534 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 535 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 536 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 537 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 538 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 539 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 540 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 541 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 542 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 543 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 544 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 545 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 546 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 547 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 548 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 549 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 550 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 551 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 552 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 553 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 554 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 555 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 556 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 557 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 558 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 559 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 560 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 561 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 562 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo79_s20.cif b/soup/screen/mmifs/denovo79_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..60713df74f3b25fc3953afbc6881bc922e4faf50 --- /dev/null +++ b/soup/screen/mmifs/denovo79_s20.cif @@ -0,0 +1,564 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 10 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 11 N N GLY A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 12 C CA GLY A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 13 C C GLY A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 14 O O GLY A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 15 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 16 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 17 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 18 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 19 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 20 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 21 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 22 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 23 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 24 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 25 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 26 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 27 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 28 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 29 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 30 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 31 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 32 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 33 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 34 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 35 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 36 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 37 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 38 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 39 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 40 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 41 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 42 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 43 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 44 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 45 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 46 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 47 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 48 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 49 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 50 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 51 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 52 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 53 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 54 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 55 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 56 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 57 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 58 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 59 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 60 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 61 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 62 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 63 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 64 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 65 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 66 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 67 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 68 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 69 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 70 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 71 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 72 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 73 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 74 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 75 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 76 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 77 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 78 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 79 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 80 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 81 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 82 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 83 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 84 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 85 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 86 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 87 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 88 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 89 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 90 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 91 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 92 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 93 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 94 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 95 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 96 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 97 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 98 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 99 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 100 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 101 N N THR A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 102 C CA THR A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 103 C C THR A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 104 O O THR A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 105 C CB THR A 18 13.360 -1.342 13.015 1.00 0.00 +ATOM 106 O OG1 THR A 18 12.161 -2.122 13.172 1.00 0.00 +ATOM 107 C CG2 THR A 18 14.527 -2.057 13.727 1.00 0.00 +ATOM 108 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 109 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 110 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 111 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 112 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 113 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 114 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 115 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 116 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 117 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 118 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 119 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 120 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 121 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 122 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 123 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 124 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 125 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 126 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 127 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 128 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 129 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 130 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 131 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 132 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 133 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 134 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 135 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 136 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 137 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 138 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 139 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 140 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 141 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 142 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 143 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 144 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 145 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 146 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 147 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 148 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 149 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 150 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 151 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 152 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 153 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 154 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 155 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 156 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 157 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 158 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 159 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 160 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 161 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 162 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 163 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 164 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 165 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 166 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 167 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 168 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 169 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 170 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 171 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 172 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 173 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 174 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 175 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 176 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 177 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 178 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 179 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 180 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 181 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 182 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 183 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 184 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 185 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 186 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 187 N N ASP A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 188 C CA ASP A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 189 C C ASP A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 190 O O ASP A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 191 C CB ASP A 31 -2.510 -19.807 19.251 1.00 0.00 +ATOM 192 C CG ASP A 31 -1.795 -21.003 18.702 1.00 0.00 +ATOM 193 O OD1 ASP A 31 -0.724 -21.377 19.174 1.00 0.00 +ATOM 194 O OD2 ASP A 31 -2.140 -21.490 17.378 1.00 0.00 +ATOM 195 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 196 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 197 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 198 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 199 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 200 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 201 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 202 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 203 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 204 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 205 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 206 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 207 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 208 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 209 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 210 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 211 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 212 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 213 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 214 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 215 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 216 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 217 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 218 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 219 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 220 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 221 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 222 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 223 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 224 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 225 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 226 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 227 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 228 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 229 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 230 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 231 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 232 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 233 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 234 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 235 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 236 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 237 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 238 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 239 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 240 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 241 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 242 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 243 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 244 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 245 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 246 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 247 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 248 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 249 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 250 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 251 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 252 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 253 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 254 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 255 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 256 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 257 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 258 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 259 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 260 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 261 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 262 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 263 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 264 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 265 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 266 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 267 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 268 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 269 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 270 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 271 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 272 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 273 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 274 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 275 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 276 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 277 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 278 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 279 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 280 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 281 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 282 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 283 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 284 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 285 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 286 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 287 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 288 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 289 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 290 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 291 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 292 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 293 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 294 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 295 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 296 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 297 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 298 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 299 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 300 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 301 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 302 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 303 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 304 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 305 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 306 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 307 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 308 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 309 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 310 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 311 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 312 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 313 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 314 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 315 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 316 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 317 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 318 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 319 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 320 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 321 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 322 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 323 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 324 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 325 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 326 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 327 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 328 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 329 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 330 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 331 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 332 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 333 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 334 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 335 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 336 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 337 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 338 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 339 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 340 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 341 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 342 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 343 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 344 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 345 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 346 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 347 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 348 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 349 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 350 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 351 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 352 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 353 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 354 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 355 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 356 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 357 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 358 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 359 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 360 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 361 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 362 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 363 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 364 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 365 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 366 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 367 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 368 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 369 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 370 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 371 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 372 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 373 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 374 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 375 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 376 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 377 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 378 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 379 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 380 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 381 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 382 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 383 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 384 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 385 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 386 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 387 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 388 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 389 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 390 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 391 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 392 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 393 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 394 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 395 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 396 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 397 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 398 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 399 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 400 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 401 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 402 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 403 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 404 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 405 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 406 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 407 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 408 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 409 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 410 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 411 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 412 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 413 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 414 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 415 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 416 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 417 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 418 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 419 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 420 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 421 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 422 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 423 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 424 N N ASP A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 425 C CA ASP A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 426 C C ASP A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 427 O O ASP A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 428 C CB ASP A 63 -37.572 15.580 15.160 1.00 0.00 +ATOM 429 C CG ASP A 63 -38.235 15.379 16.487 1.00 0.00 +ATOM 430 O OD1 ASP A 63 -38.931 14.391 16.708 1.00 0.00 +ATOM 431 O OD2 ASP A 63 -38.394 16.512 17.381 1.00 0.00 +ATOM 432 N N GLY A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 433 C CA GLY A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 434 C C GLY A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 435 O O GLY A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 436 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 437 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 438 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 439 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 440 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 441 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 442 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 443 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 444 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 445 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 446 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 447 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 448 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 449 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 450 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 451 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 452 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 453 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 454 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 455 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 456 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 457 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 458 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 459 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 460 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 461 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 462 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 463 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 464 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 465 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 466 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 467 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 468 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 469 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 470 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 471 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 472 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 473 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 474 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 475 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 476 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 477 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 478 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 479 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 480 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 481 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 482 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 483 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 484 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 485 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 486 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 487 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 488 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 489 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 490 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 491 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 492 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 493 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 494 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 495 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 496 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 497 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 498 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 499 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 500 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 501 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 502 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 503 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 504 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 505 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 506 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 507 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 508 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 509 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 510 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 511 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 512 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 513 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 514 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 515 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 516 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 517 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 518 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 519 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 520 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 521 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 522 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 523 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 524 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 525 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 526 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 527 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 528 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 529 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 530 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 531 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 532 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 533 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 534 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 535 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 536 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 537 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 538 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 539 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 540 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 541 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 542 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 543 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 544 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 545 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 546 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 547 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 548 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo7_s20.cif b/soup/screen/mmifs/denovo7_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..86b7c357b77710b6086008e705e6c1dd6748b88a --- /dev/null +++ b/soup/screen/mmifs/denovo7_s20.cif @@ -0,0 +1,579 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 22 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 23 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 28 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 29 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 30 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 31 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 32 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 33 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 34 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 35 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 36 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 37 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 38 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 39 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 40 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 41 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 42 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 43 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 44 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 49 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 54 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 59 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 60 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 61 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 62 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 67 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 68 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 69 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 70 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 71 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 72 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 73 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 74 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 75 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 80 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 81 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 82 N N VAL A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA VAL A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C VAL A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O VAL A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB VAL A 13 3.755 1.029 0.414 1.00 0.00 +ATOM 87 C CG2 VAL A 13 2.578 1.529 1.287 1.00 0.00 +ATOM 88 C CG1 VAL A 13 4.835 2.128 0.335 1.00 0.00 +ATOM 89 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 94 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 95 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 100 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 101 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 102 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 103 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 104 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 105 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 106 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 107 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 108 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 109 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 110 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 115 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 116 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 117 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 118 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 119 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 120 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 121 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 126 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 127 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 128 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 129 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 130 N N THR A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA THR A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C THR A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O THR A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB THR A 19 16.114 -3.495 8.746 1.00 0.00 +ATOM 135 O OG1 THR A 19 16.588 -2.361 9.496 1.00 0.00 +ATOM 136 C CG2 THR A 19 17.232 -4.555 8.669 1.00 0.00 +ATOM 137 N N GLU A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA GLU A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C GLU A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O GLU A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB GLU A 20 15.908 -5.621 13.637 1.00 0.00 +ATOM 142 C CG GLU A 20 16.240 -4.118 13.522 1.00 0.00 +ATOM 143 C CD GLU A 20 15.122 -3.277 14.164 1.00 0.00 +ATOM 144 O OE1 GLU A 20 14.138 -2.984 13.510 1.00 0.00 +ATOM 145 O OE2 GLU A 20 15.368 -2.602 15.398 1.00 0.00 +ATOM 146 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 151 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 152 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 153 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 154 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 155 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 156 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 157 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 158 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 159 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 160 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 161 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 162 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 163 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 164 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 165 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 166 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 167 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 168 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 173 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 174 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 175 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 176 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 177 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 178 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 179 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 180 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 181 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 182 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 183 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 184 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 185 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 186 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 187 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 188 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 189 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 194 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 195 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 196 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 197 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 198 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 199 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 200 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 201 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 202 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 203 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 204 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 205 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 206 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 207 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 208 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 209 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 210 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 211 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 212 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 213 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 214 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 215 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 216 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 217 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 218 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 219 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 224 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 225 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 226 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 227 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 228 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 229 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 230 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 231 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 232 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 233 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 234 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 235 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 236 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 237 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 238 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 239 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 240 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 241 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 242 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 247 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 248 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 249 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 250 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 251 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 252 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 253 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 254 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 259 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 260 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 261 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 262 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 263 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 264 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 265 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 266 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 267 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 268 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 269 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 270 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 271 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 272 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 273 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 274 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 275 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 276 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 277 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 278 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 279 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 280 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 281 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 282 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 283 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 284 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 285 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 286 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 287 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 288 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 289 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 290 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 291 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 292 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 297 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 298 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 299 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 300 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 301 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 302 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 303 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 308 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 309 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 310 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 311 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 312 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 313 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 314 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 315 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 316 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 317 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 318 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 319 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 320 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 321 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 326 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 327 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 328 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 329 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 330 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 335 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 336 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 337 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 338 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 339 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 340 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 341 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 342 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 343 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 344 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 345 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 354 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 355 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 356 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 357 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 358 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 359 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 360 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 361 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 362 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 363 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 364 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 365 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 366 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 367 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 368 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 369 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 370 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 371 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 372 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 373 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 374 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 375 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 376 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 377 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 378 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 379 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 380 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 381 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 382 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 383 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 384 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 385 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 386 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 387 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 388 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 389 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 390 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 391 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 392 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 393 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 394 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 395 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 396 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 397 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 398 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 399 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 400 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 401 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 402 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 403 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 404 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 405 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 406 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 407 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 408 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 409 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 410 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 411 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 412 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 413 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 414 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 415 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 416 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 417 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 418 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 419 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 420 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 421 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 422 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 423 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 424 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 425 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 426 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 427 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 428 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 429 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 430 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 431 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 432 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 433 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 434 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 435 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 436 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 437 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 442 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 447 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 448 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 449 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 450 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 451 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 452 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 453 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 454 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 455 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 456 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 457 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 458 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 459 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 460 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 461 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 462 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 463 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 464 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 465 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 466 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 467 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 468 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 469 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 470 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 471 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 472 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 473 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 474 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 475 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 476 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 477 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 478 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 479 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 480 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 481 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 482 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 483 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 484 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 485 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 486 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 487 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 488 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 489 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 490 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 491 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 492 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 493 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 494 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 495 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 496 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 497 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 498 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 499 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 500 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 501 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 502 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 503 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 504 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 505 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 506 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 507 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 508 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 509 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 510 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 511 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 512 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 513 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 514 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 515 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 516 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 517 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 518 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 519 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 520 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 521 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 522 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 523 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 524 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 525 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 526 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 527 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 528 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 529 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 530 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 531 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 532 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 533 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 534 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 535 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 536 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 537 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 538 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 539 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 540 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 541 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 542 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 543 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 544 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 545 N N ARG A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 546 C CA ARG A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 547 C C ARG A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 548 O O ARG A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 549 C CB ARG A 79 -22.515 9.437 16.678 1.00 0.00 +ATOM 550 C CG ARG A 79 -22.552 8.566 15.414 1.00 0.00 +ATOM 551 C CD ARG A 79 -21.477 7.455 15.477 1.00 0.00 +ATOM 552 N NE ARG A 79 -20.202 8.001 15.958 1.00 0.00 +ATOM 553 C CZ ARG A 79 -19.996 7.460 17.389 1.00 0.00 +ATOM 554 N NH1 ARG A 79 -18.853 7.001 17.729 1.00 0.00 +ATOM 555 N NH2 ARG A 79 -21.025 7.675 18.415 1.00 0.00 +ATOM 556 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 557 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 558 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 559 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 560 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 561 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 562 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 563 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/screen/mmifs/denovo80_s20.cif b/soup/screen/mmifs/denovo80_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..7437bbf79a538869188bc9bd6249dea0dfc0a8ac --- /dev/null +++ b/soup/screen/mmifs/denovo80_s20.cif @@ -0,0 +1,618 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 19 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 20 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 21 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 26 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 27 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 28 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 29 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 34 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 35 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 36 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 37 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 38 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 47 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 48 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 49 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 54 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 55 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 56 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 61 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 62 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 67 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 68 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 69 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 70 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 71 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 72 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 73 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 82 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 83 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 84 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 89 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 90 N N VAL A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA VAL A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C VAL A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O VAL A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB VAL A 14 6.660 -0.849 4.856 1.00 0.00 +ATOM 95 C CG2 VAL A 14 6.701 -1.963 3.781 1.00 0.00 +ATOM 96 C CG1 VAL A 14 8.069 -0.669 5.457 1.00 0.00 +ATOM 97 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 102 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 103 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 104 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 109 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 110 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 115 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 116 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 117 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 118 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 119 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 120 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 121 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 122 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 123 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 124 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 125 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 130 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 131 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 132 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 133 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 134 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 139 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 140 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 141 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 146 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 147 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 148 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 149 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 150 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 151 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 152 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 157 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 158 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 159 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 160 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 161 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 162 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 163 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 164 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 165 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 166 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 167 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 168 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 169 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 170 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 171 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 172 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 177 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 178 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 179 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 180 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 181 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 182 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 183 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 184 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 185 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 186 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 187 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 192 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 193 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 194 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 195 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 196 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 197 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 198 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 199 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 200 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 201 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 202 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 203 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 204 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 205 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 206 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 207 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 208 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 209 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 210 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 211 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 212 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 213 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 214 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 215 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 216 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 217 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 218 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 219 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 220 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 221 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 222 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 223 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 224 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 225 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 226 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 227 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 228 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 229 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 230 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 231 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 232 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 233 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 234 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 235 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 236 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 237 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 238 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 239 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 240 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 241 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 242 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 243 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 244 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 245 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 246 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 247 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 248 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 249 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 250 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 251 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 252 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 253 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 254 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 255 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 256 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 257 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 258 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 259 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 260 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 261 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 262 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 263 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 264 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 265 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 270 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 271 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 272 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 273 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 274 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 275 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 276 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 277 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 278 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 279 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 280 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 281 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 282 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 283 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 284 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 285 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 286 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 287 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 288 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 289 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 290 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 291 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 292 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 293 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 294 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 295 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 296 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 297 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 298 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 299 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 300 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 301 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 302 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 303 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 304 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 305 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 306 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 307 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 308 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 309 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 310 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 311 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 312 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 313 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 314 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 315 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 316 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 317 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 318 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 319 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 320 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 321 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 322 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 323 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 324 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 325 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 326 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 327 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 328 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 329 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 330 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 331 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 332 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 333 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 334 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 335 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 336 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 337 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 338 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 339 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 340 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 341 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 342 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 343 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 344 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 345 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 346 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 347 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 348 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 349 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 350 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 351 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 352 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 353 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 354 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 355 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 356 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 357 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 358 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 359 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 360 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 361 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 362 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 363 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 364 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 365 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 366 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 367 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 368 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 369 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 370 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 371 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 372 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 373 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 374 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 379 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 380 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 381 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 382 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 383 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 384 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 385 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 386 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 387 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 388 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 389 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 390 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 391 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 392 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 393 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 394 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 395 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 396 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 397 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 398 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 399 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 400 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 401 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 402 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 403 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 404 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 405 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 406 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 407 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 408 N N VAL A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 409 C CA VAL A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 410 C C VAL A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 411 O O VAL A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 412 C CB VAL A 55 -26.766 0.171 8.630 1.00 0.00 +ATOM 413 C CG2 VAL A 55 -26.567 -1.361 8.519 1.00 0.00 +ATOM 414 C CG1 VAL A 55 -27.553 0.491 9.918 1.00 0.00 +ATOM 415 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 416 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 417 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 418 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 419 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 420 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 425 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 426 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 427 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 428 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 429 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 430 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 431 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 432 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 433 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 434 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 435 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 436 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 437 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 438 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 439 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 440 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 441 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 442 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 443 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 444 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 445 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 446 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 447 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 448 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 449 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 450 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 451 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 452 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 453 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 454 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 455 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 456 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 457 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 458 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 459 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 460 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 461 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 462 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 463 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 464 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 465 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 466 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 467 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 468 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 469 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 470 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 471 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 472 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 473 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 474 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 475 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 476 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 477 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 482 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 483 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 484 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 485 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 486 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 487 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 488 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 489 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 490 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 491 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 492 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 493 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 494 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 495 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 496 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 497 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 498 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 499 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 500 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 501 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 502 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 503 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 504 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 505 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 506 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 507 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 508 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 509 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 510 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 511 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 512 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 513 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 514 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 515 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 516 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 517 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 518 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 519 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 520 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 521 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 522 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 523 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 524 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 525 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 526 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 527 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 528 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 529 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 530 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 531 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 532 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 533 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 534 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 535 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 536 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 537 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 538 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 539 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 540 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 541 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 542 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 543 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 544 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 545 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 550 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 551 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 552 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 553 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 554 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 555 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 556 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 557 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 558 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 559 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 560 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 561 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 562 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 563 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 564 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 565 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 566 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 567 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 568 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 569 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 570 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 571 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 572 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 573 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 574 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 575 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 576 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 577 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 578 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 579 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 580 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 585 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 586 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 587 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 588 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 589 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 590 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 591 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 592 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 593 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 594 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 595 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 596 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 597 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 598 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 599 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 600 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 601 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 602 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo81_s20.cif b/soup/screen/mmifs/denovo81_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..55997e19c8f93694413e2e8fd3ae2e634827bfd6 --- /dev/null +++ b/soup/screen/mmifs/denovo81_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 13 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 14 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 15 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 16 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 17 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 18 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 19 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 24 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 25 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 30 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 31 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 32 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 33 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 34 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 35 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 36 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 41 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 42 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 43 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 44 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 45 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 46 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 47 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 52 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 53 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 54 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 59 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 60 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 61 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 62 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 63 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 64 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 65 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 78 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 79 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 84 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 85 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 86 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 87 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 88 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 89 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 90 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 91 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 92 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 93 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 94 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 95 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 96 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 105 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 106 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 107 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 108 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 109 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 N N LYS A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 114 C CA LYS A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 115 C C LYS A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 116 O O LYS A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 117 C CB LYS A 16 10.335 3.933 8.753 1.00 0.00 +ATOM 118 C CG LYS A 16 9.178 3.124 9.405 1.00 0.00 +ATOM 119 C CD LYS A 16 8.007 2.982 8.421 1.00 0.00 +ATOM 120 C CE LYS A 16 7.652 1.489 8.268 1.00 0.00 +ATOM 121 N NZ LYS A 16 8.412 0.906 7.155 1.00 0.00 +ATOM 122 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 127 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 132 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 133 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 134 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 135 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 136 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 137 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 138 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 143 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 144 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 145 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 154 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 155 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 156 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 157 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 158 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 159 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 160 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 165 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 170 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 175 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 176 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 177 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 178 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 179 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 180 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 181 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 182 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 183 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 184 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 185 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 186 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 187 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 188 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 189 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 190 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 191 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 192 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 193 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 194 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 195 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 200 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 201 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 202 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 203 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 204 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 205 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 206 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 207 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 208 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 209 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 210 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 215 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 216 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 217 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 218 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 219 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 220 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 221 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 222 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 223 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 224 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 225 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 226 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 227 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 228 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 229 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 230 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 231 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 232 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 233 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 234 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 235 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 236 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 237 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 238 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 239 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 240 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 241 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 242 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 243 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 244 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 245 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 246 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 247 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 248 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 249 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 250 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 251 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 252 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 253 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 254 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 255 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 256 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 257 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 258 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 259 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 260 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 261 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 262 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 263 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 264 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 265 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 266 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 267 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 268 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 269 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 270 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 271 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 272 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 273 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 274 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 275 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 276 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 277 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 278 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 279 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 280 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 281 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 282 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 283 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 284 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 285 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 286 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 287 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 288 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 289 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 290 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 291 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 292 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 293 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 294 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 295 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 296 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 297 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 298 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 299 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 300 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 301 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 302 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 303 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 304 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 305 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 306 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 307 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 308 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 309 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 310 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 311 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 312 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 313 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 314 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 315 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 316 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 317 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 318 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 319 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 320 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 321 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 322 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 323 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 324 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 325 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 326 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 327 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 328 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 329 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 330 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 331 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 332 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 333 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 334 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 335 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 336 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 337 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 338 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 339 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 340 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 341 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 346 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 347 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 348 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 349 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 350 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 351 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 352 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 353 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 354 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 355 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 356 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 357 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 358 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 359 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 360 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 361 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 362 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 363 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 364 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 365 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 366 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 367 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 368 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 369 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 370 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 371 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 372 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 373 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 374 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 375 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 376 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 377 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 378 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 379 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 380 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 385 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 386 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 387 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 388 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 389 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 390 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 391 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 392 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 393 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 394 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 399 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 400 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 401 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 402 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 403 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 404 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 405 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 406 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 407 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 408 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 409 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 410 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 411 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 412 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 413 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 414 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 415 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 416 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 417 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 418 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 419 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 420 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 421 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 422 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 423 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 424 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 425 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 426 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 427 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 428 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 429 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 430 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 431 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 432 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 433 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 434 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 435 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 436 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 437 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 438 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 439 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 440 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 441 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 442 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 443 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 444 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 445 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 446 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 447 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 448 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 449 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 454 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 455 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 456 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 457 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 458 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 459 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 460 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 461 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 462 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 463 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 464 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 465 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 466 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 467 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 468 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 469 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 470 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 471 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 472 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 473 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 474 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 475 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 476 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 477 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 478 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 479 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 480 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 481 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 482 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 483 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 484 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 485 N N LYS A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 486 C CA LYS A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 487 C C LYS A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 488 O O LYS A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 489 C CB LYS A 70 -23.627 10.769 26.392 1.00 0.00 +ATOM 490 C CG LYS A 70 -24.118 12.029 27.159 1.00 0.00 +ATOM 491 C CD LYS A 70 -23.462 13.293 26.583 1.00 0.00 +ATOM 492 C CE LYS A 70 -24.561 14.305 26.199 1.00 0.00 +ATOM 493 N NZ LYS A 70 -24.961 14.102 24.801 1.00 0.00 +ATOM 494 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 495 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 496 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 497 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 498 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 499 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 500 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 501 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 502 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 503 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 504 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 505 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 506 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 507 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 508 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 509 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 510 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 511 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 512 N N PRO A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 513 C CA PRO A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 514 C C PRO A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 515 O O PRO A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 516 C CB PRO A 73 -30.728 6.913 21.407 1.00 0.00 +ATOM 517 C CG PRO A 73 -30.718 8.350 21.980 1.00 0.00 +ATOM 518 C CD PRO A 73 -31.857 9.126 21.308 1.00 0.00 +ATOM 519 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 524 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 525 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 526 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 527 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 528 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 533 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 534 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 535 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 536 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 537 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 538 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 539 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 540 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 541 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 542 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 543 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 544 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 545 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 546 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 547 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 548 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 549 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 550 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 551 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 552 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 553 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 554 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 555 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 556 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 557 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 558 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 559 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 560 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 561 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 562 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 563 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 564 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 565 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 566 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 567 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 568 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 569 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 570 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 571 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 572 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 573 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 574 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 575 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 576 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 577 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo82_s20.cif b/soup/screen/mmifs/denovo82_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0562696058457540c64767e5b5e626485792a75f --- /dev/null +++ b/soup/screen/mmifs/denovo82_s20.cif @@ -0,0 +1,590 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 17 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 18 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 19 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 20 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 25 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 26 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 27 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 32 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 33 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 34 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 35 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 36 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 41 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 42 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 43 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 48 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 49 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 50 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 51 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 52 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 53 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 54 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 55 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 56 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 61 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 62 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 63 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 68 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 69 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 70 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 N N ALA A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 79 C CA ALA A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 80 C C ALA A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 81 O O ALA A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 82 C CB ALA A 13 3.740 1.054 0.517 1.00 0.00 +ATOM 83 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 84 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 85 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 86 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 87 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 88 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 89 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 90 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 91 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 92 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 93 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 94 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 95 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 96 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 97 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 98 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 99 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 100 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 101 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 102 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 103 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 104 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 105 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 106 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 107 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 108 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 109 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 110 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 111 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 112 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 113 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 114 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 115 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 116 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 117 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 118 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 119 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 120 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 121 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 122 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 123 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 124 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 125 N N ARG A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 126 C CA ARG A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 127 C C ARG A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 128 O O ARG A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 129 C CB ARG A 21 11.760 -5.729 15.994 1.00 0.00 +ATOM 130 C CG ARG A 21 12.194 -4.528 15.142 1.00 0.00 +ATOM 131 C CD ARG A 21 11.141 -4.213 14.054 1.00 0.00 +ATOM 132 N NE ARG A 21 10.685 -5.449 13.406 1.00 0.00 +ATOM 133 C CZ ARG A 21 9.242 -5.702 13.891 1.00 0.00 +ATOM 134 N NH1 ARG A 21 8.344 -6.037 13.047 1.00 0.00 +ATOM 135 N NH2 ARG A 21 8.950 -5.781 15.329 1.00 0.00 +ATOM 136 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 137 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 138 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 139 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 140 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 141 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 142 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 143 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 144 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 145 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 146 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 147 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 148 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 149 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 150 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 151 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 152 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 153 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 154 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 155 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 156 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 157 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 158 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 159 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 160 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 161 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 162 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 163 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 164 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 165 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 166 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 167 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 168 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 169 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 170 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 171 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 172 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 173 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 174 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 175 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 176 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 177 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 178 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 179 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 180 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 181 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 182 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 183 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 184 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 185 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 186 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 187 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 188 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 189 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 190 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 191 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 192 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 193 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 194 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 195 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 196 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 197 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 198 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 199 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 200 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 201 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 202 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 203 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 204 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 205 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 206 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 207 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 208 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 209 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 210 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 211 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 212 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 213 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 214 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 215 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 216 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 217 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 218 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 219 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 220 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 221 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 222 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 223 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 224 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 225 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 226 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 227 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 228 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 229 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 230 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 231 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 232 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 233 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 234 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 235 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 236 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 237 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 238 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 239 N N PRO A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 240 C CA PRO A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 241 C C PRO A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 242 O O PRO A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 243 C CB PRO A 35 -2.716 -31.109 20.597 1.00 0.00 +ATOM 244 C CG PRO A 35 -3.626 -30.064 21.284 1.00 0.00 +ATOM 245 C CD PRO A 35 -5.080 -30.471 21.024 1.00 0.00 +ATOM 246 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 247 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 248 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 249 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 250 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 251 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 252 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 253 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 254 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 255 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 256 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 257 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 258 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 259 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 260 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 261 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 262 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 263 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 264 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 265 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 266 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 267 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 268 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 269 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 270 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 271 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 272 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 273 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 274 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 275 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 276 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 277 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 278 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 279 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 280 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 281 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 282 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 283 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 284 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 285 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 286 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 287 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 288 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 289 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 290 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 291 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 292 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 293 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 294 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 295 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 296 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 297 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 298 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 299 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 300 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 301 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 302 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 303 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 304 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 305 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 306 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 307 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 308 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 309 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 310 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 311 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 312 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 313 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 314 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 315 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 316 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 317 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 318 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 319 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 320 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 321 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 322 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 323 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 324 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 325 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 326 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 327 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 328 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 329 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 330 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 331 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 332 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 333 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 334 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 335 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 336 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 337 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 338 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 339 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 340 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 341 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 342 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 343 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 344 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 345 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 346 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 347 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 348 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 349 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 350 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 351 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 352 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 353 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 354 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 355 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 356 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 357 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 358 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 359 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 360 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 361 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 362 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 363 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 368 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 369 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 370 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 371 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 372 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 373 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 374 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 375 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 376 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 377 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 378 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 379 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 380 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 381 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 382 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 383 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 384 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 385 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 386 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 387 N N SER A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 388 C CA SER A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 389 C C SER A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 390 O O SER A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 391 C CB SER A 55 -26.732 0.136 8.673 1.00 0.00 +ATOM 392 O OG SER A 55 -26.475 -1.280 8.695 1.00 0.00 +ATOM 393 N N LYS A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 394 C CA LYS A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 395 C C LYS A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 396 O O LYS A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 397 C CB LYS A 56 -25.357 3.717 12.533 1.00 0.00 +ATOM 398 C CG LYS A 56 -26.888 3.933 12.690 1.00 0.00 +ATOM 399 C CD LYS A 56 -27.589 3.791 11.330 1.00 0.00 +ATOM 400 C CE LYS A 56 -28.717 2.745 11.447 1.00 0.00 +ATOM 401 N NZ LYS A 56 -28.200 1.413 11.110 1.00 0.00 +ATOM 402 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 407 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 408 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 409 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 410 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 411 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 412 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 413 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 414 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 415 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 416 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 417 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 418 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 419 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 420 N N ARG A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 421 C CA ARG A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 422 C C ARG A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 423 O O ARG A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 424 C CB ARG A 60 -33.493 6.613 15.227 1.00 0.00 +ATOM 425 C CG ARG A 60 -34.404 5.413 14.929 1.00 0.00 +ATOM 426 C CD ARG A 60 -35.870 5.724 15.313 1.00 0.00 +ATOM 427 N NE ARG A 60 -35.928 6.385 16.622 1.00 0.00 +ATOM 428 C CZ ARG A 60 -36.307 7.858 16.362 1.00 0.00 +ATOM 429 N NH1 ARG A 60 -37.199 8.416 17.087 1.00 0.00 +ATOM 430 N NH2 ARG A 60 -35.499 8.678 15.449 1.00 0.00 +ATOM 431 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 432 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 433 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 434 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 435 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 436 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 437 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 438 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 439 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 440 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 441 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 442 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 443 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 444 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 445 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 446 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 447 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 448 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 449 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 450 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 451 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 452 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 453 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 454 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 455 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 456 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 457 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 458 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 459 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 460 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 461 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 462 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 463 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 464 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 465 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 466 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 467 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 468 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 469 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 470 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 471 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 472 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 473 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 474 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 475 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 476 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 477 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 478 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 483 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 484 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 485 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 486 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 487 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 488 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 489 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 490 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 491 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 492 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 493 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 494 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 495 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 496 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 497 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 498 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 499 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 500 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 501 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 502 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 503 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 504 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 505 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 506 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 507 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 508 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 509 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 510 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 511 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 512 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 513 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 514 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 515 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 516 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 517 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 518 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 519 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 520 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 525 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 526 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 527 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 528 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 529 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 530 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 531 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 532 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 533 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 534 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 535 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 536 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 537 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 538 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 539 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 540 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 545 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 546 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 547 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 548 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 549 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 554 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 555 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 556 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 561 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 562 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 563 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 564 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 565 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 566 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 567 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 568 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 569 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 570 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 571 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 572 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 573 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 574 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo83_s20.cif b/soup/screen/mmifs/denovo83_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a0527c2e40b98d3e77aa3303314cead83cb2f660 --- /dev/null +++ b/soup/screen/mmifs/denovo83_s20.cif @@ -0,0 +1,627 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 17 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 22 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 23 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 24 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 25 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 26 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 31 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 32 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 33 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 34 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 35 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 36 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 37 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 38 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 39 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 40 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 41 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 42 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 43 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 44 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 45 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 46 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 47 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 52 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 53 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 54 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 55 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 56 N N ARG A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 57 C CA ARG A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 58 C C ARG A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 59 O O ARG A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 60 C CB ARG A 8 -0.646 0.542 -1.172 1.00 0.00 +ATOM 61 C CG ARG A 8 -0.208 -0.449 -2.258 1.00 0.00 +ATOM 62 C CD ARG A 8 0.279 -1.777 -1.630 1.00 0.00 +ATOM 63 N NE ARG A 8 1.151 -1.512 -0.479 1.00 0.00 +ATOM 64 C CZ ARG A 8 0.352 -1.894 0.784 1.00 0.00 +ATOM 65 N NH1 ARG A 8 0.917 -2.577 1.704 1.00 0.00 +ATOM 66 N NH2 ARG A 8 -0.966 -1.293 1.035 1.00 0.00 +ATOM 67 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 68 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 69 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 70 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 71 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 72 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 73 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 74 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 79 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 80 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 81 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 82 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 83 N N ALA A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 84 C CA ALA A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 85 C C ALA A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 86 O O ALA A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 87 C CB ALA A 11 0.146 -2.016 6.394 1.00 0.00 +ATOM 88 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 93 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 94 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 95 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 96 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 97 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 98 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 99 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 100 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 101 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 102 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 103 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 104 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 105 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 106 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 107 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 108 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 113 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 114 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 115 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 116 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 117 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 118 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 119 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 120 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 121 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 122 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 123 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 124 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 125 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 126 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 127 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 128 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 129 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 130 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 131 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 132 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 133 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 134 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 135 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 136 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 137 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 138 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 139 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 140 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 141 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 142 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 143 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 144 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 145 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 146 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 147 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 148 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 149 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 150 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 151 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 152 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 157 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 158 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 159 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 160 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 161 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 162 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 163 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 168 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 169 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 170 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 171 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 172 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 173 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 174 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 175 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 176 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 177 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 178 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 179 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 180 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 181 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 182 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 183 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 184 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 185 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 186 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 187 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 188 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 189 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 190 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 191 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 192 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 193 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 194 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 195 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 196 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 197 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 198 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 199 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 200 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 201 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 202 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 203 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 204 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 205 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 206 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 207 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 208 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 209 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 210 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 211 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 212 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 213 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 214 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 215 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 216 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 217 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 218 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 219 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 220 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 221 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 222 N N ASP A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 223 C CA ASP A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 224 C C ASP A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 225 O O ASP A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 226 C CB ASP A 30 1.480 -19.225 22.725 1.00 0.00 +ATOM 227 C CG ASP A 30 2.271 -18.710 21.562 1.00 0.00 +ATOM 228 O OD1 ASP A 30 3.086 -19.423 20.981 1.00 0.00 +ATOM 229 O OD2 ASP A 30 2.382 -17.278 21.356 1.00 0.00 +ATOM 230 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 231 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 232 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 233 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 234 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 235 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 236 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 237 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 238 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 239 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 240 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 241 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 242 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 243 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 244 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 245 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 246 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 247 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 248 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 249 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 250 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 251 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 252 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 253 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 254 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 255 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 256 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 257 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 258 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 259 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 260 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 261 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 262 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 263 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 264 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 265 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 266 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 267 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 268 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 269 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 270 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 271 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 272 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 273 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 274 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 275 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 276 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 277 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 278 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 279 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 280 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 281 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 282 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 283 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 284 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 285 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 286 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 287 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 288 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 289 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 290 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 291 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 292 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 293 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 294 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 295 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 296 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 297 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 298 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 299 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 300 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 301 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 302 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 303 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 304 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 305 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 306 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 307 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 308 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 309 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 310 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 311 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 312 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 313 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 314 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 315 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 316 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 317 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 318 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 319 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 320 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 321 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 322 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 323 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 324 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 325 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 326 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 327 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 328 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 329 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 330 N N ARG A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 331 C CA ARG A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 332 C C ARG A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 333 O O ARG A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 334 C CB ARG A 43 -7.988 -23.115 20.942 1.00 0.00 +ATOM 335 C CG ARG A 43 -6.677 -23.507 21.638 1.00 0.00 +ATOM 336 C CD ARG A 43 -6.815 -23.403 23.176 1.00 0.00 +ATOM 337 N NE ARG A 43 -7.503 -22.161 23.547 1.00 0.00 +ATOM 338 C CZ ARG A 43 -8.910 -22.558 24.040 1.00 0.00 +ATOM 339 N NH1 ARG A 43 -9.375 -22.032 25.107 1.00 0.00 +ATOM 340 N NH2 ARG A 43 -9.796 -23.356 23.181 1.00 0.00 +ATOM 341 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 342 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 343 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 344 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 345 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 346 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 347 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 348 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 349 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 350 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 351 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 352 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 353 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 354 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 355 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 356 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 357 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 358 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 359 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 360 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 361 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 362 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 363 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 364 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 365 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 366 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 367 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 368 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 369 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 370 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 371 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 372 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 373 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 374 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 375 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 376 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 377 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 378 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 379 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 380 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 381 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 382 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 383 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 384 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 385 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 386 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 387 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 388 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 389 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 390 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 391 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 392 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 393 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 394 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 395 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 396 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 397 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 398 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 399 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 400 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 401 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 402 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 403 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 404 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 405 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 406 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 407 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 408 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 409 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 410 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 411 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 412 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 413 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 414 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 415 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 420 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 421 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 422 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 423 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 424 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 425 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 426 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 427 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 428 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 429 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 430 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 431 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 432 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 433 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 434 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 435 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 436 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 437 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 438 N N GLY A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 439 C CA GLY A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 440 C C GLY A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 441 O O GLY A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 442 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 443 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 444 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 445 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 446 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 447 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 448 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 449 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 450 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 451 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 452 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 453 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 454 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 455 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 456 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 457 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 458 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 459 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 460 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 461 N N ASP A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA ASP A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C ASP A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O ASP A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 C CB ASP A 62 -38.739 11.062 16.224 1.00 0.00 +ATOM 466 C CG ASP A 62 -38.632 11.441 17.668 1.00 0.00 +ATOM 467 O OD1 ASP A 62 -38.187 10.655 18.502 1.00 0.00 +ATOM 468 O OD2 ASP A 62 -39.404 12.565 18.167 1.00 0.00 +ATOM 469 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 470 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 471 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 472 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 473 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 474 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 475 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 476 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 481 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 482 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 483 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 484 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 485 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 486 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 487 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 488 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 489 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 494 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 495 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 496 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 497 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 498 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 499 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 500 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 501 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 502 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 503 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 504 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 505 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 506 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 507 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 508 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 509 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 510 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 511 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 512 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 513 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 514 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 515 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 516 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 517 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 518 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 519 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 520 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 521 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 522 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 523 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 524 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 525 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 526 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 527 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 528 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 529 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 530 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 531 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 532 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 533 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 534 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 535 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 536 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 537 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 538 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 539 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 540 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 541 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 542 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 543 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 544 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 545 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 546 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 547 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 548 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 549 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 550 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 551 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 552 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 553 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 554 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 555 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 556 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 557 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 558 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 559 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 560 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 561 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 562 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 563 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 564 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 565 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 566 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 567 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 568 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 569 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 570 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 571 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 572 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 573 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 574 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 575 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 576 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 577 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 578 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 579 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 580 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 581 N N GLU A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 582 C CA GLU A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 583 C C GLU A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 584 O O GLU A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 585 C CB GLU A 77 -25.446 13.132 12.698 1.00 0.00 +ATOM 586 C CG GLU A 77 -26.680 12.491 13.367 1.00 0.00 +ATOM 587 C CD GLU A 77 -26.242 11.598 14.542 1.00 0.00 +ATOM 588 O OE1 GLU A 77 -25.910 10.446 14.332 1.00 0.00 +ATOM 589 O OE2 GLU A 77 -26.506 12.016 15.882 1.00 0.00 +ATOM 590 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 591 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 592 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 593 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 594 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 595 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 596 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 597 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 598 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 599 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 600 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 601 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 602 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 603 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 604 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 605 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 606 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 607 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 608 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 609 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 610 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 611 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo84_s20.cif b/soup/screen/mmifs/denovo84_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6c9033cac1ac606ae604559e8bbb82616e2c5e9d --- /dev/null +++ b/soup/screen/mmifs/denovo84_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 17 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 18 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 19 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 24 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 29 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 30 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 31 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 36 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 37 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 38 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 43 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 44 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 45 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 46 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 51 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 52 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 53 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 54 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 55 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 56 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 57 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 62 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 63 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 68 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 69 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 70 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 71 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 72 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 73 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 74 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 75 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 76 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 77 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 78 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 79 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 80 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 81 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 82 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 83 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 84 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 85 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 86 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 87 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 88 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 89 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 90 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 91 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 92 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 93 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 94 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 95 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 96 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 97 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 98 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 99 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 100 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 101 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 102 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 103 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 104 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 105 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 106 N N THR A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA THR A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C THR A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O THR A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB THR A 14 6.657 -0.851 4.839 1.00 0.00 +ATOM 111 O OG1 THR A 14 6.661 -1.874 3.826 1.00 0.00 +ATOM 112 C CG2 THR A 14 8.083 -0.696 5.408 1.00 0.00 +ATOM 113 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 114 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 115 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 116 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 117 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 118 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 119 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 120 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 121 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 122 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 123 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 124 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 125 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 126 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 127 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 128 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 129 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 134 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 135 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 136 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 137 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 138 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 139 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 140 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 141 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 142 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 147 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 148 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 149 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 150 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 151 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 152 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 153 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 154 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 155 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 156 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 161 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 162 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 163 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 164 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 165 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 166 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 167 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 172 N N ASP A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ASP A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ASP A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ASP A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ASP A 24 6.318 -11.662 12.890 1.00 0.00 +ATOM 177 C CG ASP A 24 7.780 -11.972 12.784 1.00 0.00 +ATOM 178 O OD1 ASP A 24 8.622 -11.077 12.797 1.00 0.00 +ATOM 179 O OD2 ASP A 24 8.197 -13.265 12.272 1.00 0.00 +ATOM 180 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 181 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 182 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 183 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 184 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 185 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 186 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 187 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 188 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 189 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 190 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 191 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 192 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 193 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 194 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 195 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 196 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 197 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 198 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 199 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 200 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 201 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 202 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 203 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 204 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 205 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 206 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 207 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 208 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 209 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 210 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 211 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 212 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 213 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 214 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 215 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 216 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 217 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 218 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 219 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 220 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 221 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 222 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 223 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 224 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 225 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 226 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 227 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 228 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 229 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 230 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 231 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 232 N N GLU A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 233 C CA GLU A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 234 C C GLU A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 235 O O GLU A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 236 C CB GLU A 32 -6.268 -22.754 21.064 1.00 0.00 +ATOM 237 C CG GLU A 32 -6.599 -24.187 20.593 1.00 0.00 +ATOM 238 C CD GLU A 32 -7.422 -24.921 21.667 1.00 0.00 +ATOM 239 O OE1 GLU A 32 -6.850 -25.486 22.581 1.00 0.00 +ATOM 240 O OE2 GLU A 32 -8.804 -25.191 21.435 1.00 0.00 +ATOM 241 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 242 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 243 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 244 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 245 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 246 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 247 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 252 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 253 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 254 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 255 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 260 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 269 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 270 N N VAL A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA VAL A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C VAL A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O VAL A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB VAL A 38 -5.287 -25.186 18.260 1.00 0.00 +ATOM 275 C CG2 VAL A 38 -5.855 -26.626 18.227 1.00 0.00 +ATOM 276 C CG1 VAL A 38 -5.463 -24.601 19.676 1.00 0.00 +ATOM 277 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 282 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 283 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 284 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 285 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 286 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 291 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 292 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 293 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 302 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 303 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 304 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 305 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 306 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 307 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 308 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 309 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 310 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 311 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 312 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 313 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 314 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 315 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 316 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 317 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 318 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 319 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 324 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 325 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 326 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 327 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 328 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 329 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 330 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 335 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 336 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 337 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 338 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 339 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 340 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 341 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 342 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 343 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 344 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 345 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 346 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 347 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 348 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 349 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 350 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 351 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 352 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 353 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 354 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 355 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 356 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 357 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 358 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 359 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 364 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 365 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 366 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 367 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 368 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 369 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 370 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 371 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 372 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 373 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 374 N N GLU A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA GLU A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C GLU A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O GLU A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB GLU A 52 -18.801 -1.712 9.887 1.00 0.00 +ATOM 379 C CG GLU A 52 -20.245 -1.248 10.178 1.00 0.00 +ATOM 380 C CD GLU A 52 -20.777 -1.937 11.448 1.00 0.00 +ATOM 381 O OE1 GLU A 52 -21.279 -3.043 11.366 1.00 0.00 +ATOM 382 O OE2 GLU A 52 -20.952 -1.176 12.643 1.00 0.00 +ATOM 383 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 388 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 389 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 390 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 391 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 392 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 393 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 394 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 399 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 400 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 401 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 402 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 403 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 404 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 405 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 406 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 407 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 408 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 409 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 410 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 411 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 412 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 413 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 418 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 419 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 420 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 421 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 422 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 423 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 424 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 425 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 426 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 427 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 428 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 429 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 430 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 431 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 432 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 433 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 434 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 435 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 436 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 437 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 438 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 439 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 440 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 441 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 442 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 443 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 444 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 445 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 446 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 447 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 448 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 449 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 450 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 451 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 452 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 453 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 454 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 455 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 456 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 457 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 458 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 459 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 460 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 461 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 462 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 463 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 464 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 465 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 466 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 467 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 468 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 473 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 474 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 475 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 476 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 477 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 478 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 479 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 480 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 481 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 482 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 483 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 484 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 485 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 486 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 487 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 488 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 489 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 490 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 491 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 492 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 497 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 498 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 499 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 500 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 501 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 502 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 503 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 504 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 505 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 506 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 507 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 508 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 509 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 510 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 511 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 512 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 513 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 514 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 515 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 516 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 517 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 518 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 519 N N ASP A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA ASP A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C ASP A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O ASP A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 C CB ASP A 72 -26.599 9.707 20.964 1.00 0.00 +ATOM 524 C CG ASP A 72 -25.795 8.573 21.521 1.00 0.00 +ATOM 525 O OD1 ASP A 72 -25.271 8.648 22.629 1.00 0.00 +ATOM 526 O OD2 ASP A 72 -25.296 7.547 20.622 1.00 0.00 +ATOM 527 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 528 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 529 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 530 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 531 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 532 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 533 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 534 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 539 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 540 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 541 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 542 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 543 N N VAL A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA VAL A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C VAL A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O VAL A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB VAL A 75 -26.328 4.137 13.817 1.00 0.00 +ATOM 548 C CG2 VAL A 75 -27.772 3.653 13.531 1.00 0.00 +ATOM 549 C CG1 VAL A 75 -25.448 3.877 12.578 1.00 0.00 +ATOM 550 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 555 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 556 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 557 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 558 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 559 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 560 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 561 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 562 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 563 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 564 N N SER A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 565 C CA SER A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 566 C C SER A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 567 O O SER A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 568 C CB SER A 78 -20.054 13.484 12.682 1.00 0.00 +ATOM 569 O OG SER A 78 -20.765 14.733 12.644 1.00 0.00 +ATOM 570 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 575 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 576 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 577 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 578 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 579 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 580 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 581 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 582 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 583 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 584 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 585 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo85_s20.cif b/soup/screen/mmifs/denovo85_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..7e8cb7f2884085d33debae874a1617972a4a07cd --- /dev/null +++ b/soup/screen/mmifs/denovo85_s20.cif @@ -0,0 +1,612 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 10 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 11 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 12 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 17 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 18 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 19 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 24 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 25 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 26 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 31 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 32 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 33 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 34 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 35 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 36 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 37 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 38 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 39 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 40 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 41 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 46 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 47 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 48 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 49 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 50 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 51 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 52 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 53 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 54 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 55 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 56 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 57 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 58 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 59 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 60 N N VAL A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA VAL A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C VAL A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O VAL A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB VAL A 10 -4.723 -2.672 3.811 1.00 0.00 +ATOM 65 C CG2 VAL A 10 -4.907 -2.748 2.275 1.00 0.00 +ATOM 66 C CG1 VAL A 10 -4.142 -4.006 4.322 1.00 0.00 +ATOM 67 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 72 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 73 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 74 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 75 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 76 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 77 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 78 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 79 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 80 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 81 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 82 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 83 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 84 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 85 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 86 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 87 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 88 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 89 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 90 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 91 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 92 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 93 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 94 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 95 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 96 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 97 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 102 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 103 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 104 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 105 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 106 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 107 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 108 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 109 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 110 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 111 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 112 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 113 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 118 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 119 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 120 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 121 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 126 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 127 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 128 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 129 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 130 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 131 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 132 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 133 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 134 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 135 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 136 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 137 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 138 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 139 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 140 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 141 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 142 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 143 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 144 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 145 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 150 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 151 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 152 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 153 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 154 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 155 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 156 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 157 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 158 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 159 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 164 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 165 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 166 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 167 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 168 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 169 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 170 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 171 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 172 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 173 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 174 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 179 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 180 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 181 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 182 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 183 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 184 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 185 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 186 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 187 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 188 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 189 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 190 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 191 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 196 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 197 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 198 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 199 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 200 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 201 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 202 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 203 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 204 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 205 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 206 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 207 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 208 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 209 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 210 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 211 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 212 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 213 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 218 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 223 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 224 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 225 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 230 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 231 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 232 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 233 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 234 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 235 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 236 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 241 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 242 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 243 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 244 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 245 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 246 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 247 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 248 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 249 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 250 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 251 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 252 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 253 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 254 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 255 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 256 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 257 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 258 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 259 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 260 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 261 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 262 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 263 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 264 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 265 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 266 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 267 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 268 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 269 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 270 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 271 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 272 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 273 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 274 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 275 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 276 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 277 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 282 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 283 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 284 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 285 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 290 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 291 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 292 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 293 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 294 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 295 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 296 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 297 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 298 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 299 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 300 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 301 N N THR A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA THR A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C THR A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O THR A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB THR A 42 -3.746 -20.689 18.391 1.00 0.00 +ATOM 306 O OG1 THR A 42 -3.154 -21.869 18.965 1.00 0.00 +ATOM 307 C CG2 THR A 42 -4.533 -21.082 17.123 1.00 0.00 +ATOM 308 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 309 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 310 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 311 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 312 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 317 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 318 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 319 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 320 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 321 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 326 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 327 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 328 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 329 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 330 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 331 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 332 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 333 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 334 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 335 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 336 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 337 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 342 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 343 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 344 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 345 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 346 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 347 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 348 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 349 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 350 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 351 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 352 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 353 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 358 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 359 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 364 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 365 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 366 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 367 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 368 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 369 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 370 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 371 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 372 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 373 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 374 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 379 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 380 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 381 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 382 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 383 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 384 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 385 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 386 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 387 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 388 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 389 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 390 N N SER A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA SER A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C SER A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O SER A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB SER A 54 -24.004 -0.987 4.308 1.00 0.00 +ATOM 395 O OG SER A 54 -24.660 -2.247 4.538 1.00 0.00 +ATOM 396 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 397 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 398 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 399 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 400 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 401 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 402 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 403 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 404 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 405 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 406 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 407 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 408 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 409 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 410 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 411 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 412 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 413 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 414 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 415 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 416 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 417 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 422 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 423 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 424 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 425 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 426 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 427 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 428 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 429 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 430 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 435 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 436 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 437 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 438 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 439 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 440 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 441 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 442 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 443 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 444 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 445 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 446 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 447 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 448 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 449 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 450 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 451 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 452 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 453 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 454 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 455 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 456 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 457 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 458 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 459 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 460 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 461 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 462 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 463 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 464 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 465 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 466 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 467 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 468 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 473 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 474 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 475 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 476 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 477 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 482 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 483 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 484 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 485 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 486 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 487 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 488 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 489 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 490 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 491 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 492 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 493 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 494 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 495 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 496 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 497 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 498 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 499 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 500 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 501 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 502 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 507 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 508 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 509 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 510 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 511 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 512 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 513 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 518 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 519 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 520 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 521 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 522 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 523 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 524 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 525 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 526 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 527 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 528 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 529 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 530 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 531 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 532 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 533 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 534 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 535 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 536 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 537 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 538 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 539 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 540 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 541 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 542 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 543 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 544 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 545 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 546 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 547 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 548 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 549 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 550 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 551 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 552 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 553 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 554 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 555 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 556 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 557 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 558 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 559 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 560 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 561 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 562 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 563 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 564 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 565 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 566 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 567 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 568 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 569 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 570 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 575 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 576 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 577 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 578 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 579 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 580 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 581 N N GLU A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 582 C CA GLU A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 583 C C GLU A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 584 O O GLU A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 585 C CB GLU A 79 -22.523 9.460 16.699 1.00 0.00 +ATOM 586 C CG GLU A 79 -22.589 8.558 15.447 1.00 0.00 +ATOM 587 C CD GLU A 79 -21.225 7.885 15.207 1.00 0.00 +ATOM 588 O OE1 GLU A 79 -20.363 8.478 14.585 1.00 0.00 +ATOM 589 O OE2 GLU A 79 -21.078 6.486 15.445 1.00 0.00 +ATOM 590 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 591 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 592 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 593 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 594 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 595 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 596 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo86_s20.cif b/soup/screen/mmifs/denovo86_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..916fd2df083594ec8cffa00c3857b73d0d5be1a8 --- /dev/null +++ b/soup/screen/mmifs/denovo86_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 15 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 16 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 17 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 22 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 23 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 24 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 29 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 34 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 35 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 36 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 37 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 38 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 39 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 40 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 41 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 42 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 43 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 44 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 45 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 54 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 55 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 56 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 61 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 62 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 63 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 64 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 65 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 70 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 71 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 72 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 73 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 78 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 79 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 80 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 85 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 86 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 87 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 88 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 89 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 90 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 91 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 92 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 97 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 102 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 103 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 104 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 105 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 106 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 107 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 108 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 109 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 110 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 111 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 112 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 113 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 114 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 115 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 116 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 117 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 118 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 119 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 120 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 121 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 126 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 127 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 128 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 133 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 134 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 135 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 136 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 137 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 142 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 143 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 144 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 145 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 146 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 147 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 148 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 149 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 150 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 151 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 152 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 153 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 158 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 159 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 160 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 161 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 166 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 167 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 168 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 169 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 170 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 171 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 172 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 173 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 174 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 175 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 176 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 177 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 178 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 179 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 180 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 181 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 182 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 187 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 188 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 189 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 190 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 191 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 192 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 193 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 194 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 195 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 196 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 197 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 198 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 199 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 200 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 201 N N GLY A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 202 C CA GLY A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 203 C C GLY A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 204 O O GLY A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 205 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 206 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 207 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 208 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 209 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 210 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 211 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 212 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 213 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 214 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 215 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 216 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 217 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 218 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 219 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 220 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 221 N N GLU A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 222 C CA GLU A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 223 C C GLU A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 224 O O GLU A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 225 C CB GLU A 34 -0.630 -25.826 20.348 1.00 0.00 +ATOM 226 C CG GLU A 34 -0.292 -25.128 21.683 1.00 0.00 +ATOM 227 C CD GLU A 34 0.253 -26.154 22.693 1.00 0.00 +ATOM 228 O OE1 GLU A 34 -0.524 -26.803 23.370 1.00 0.00 +ATOM 229 O OE2 GLU A 34 1.636 -26.131 23.046 1.00 0.00 +ATOM 230 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 231 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 232 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 233 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 234 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 235 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 236 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 237 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 238 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 239 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 240 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 241 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 242 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 243 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 244 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 245 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 246 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 247 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 248 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 249 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 250 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 251 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 252 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 253 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 254 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 255 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 256 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 257 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 258 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 259 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 260 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 261 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 262 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 263 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 264 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 265 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 266 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 267 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 268 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 269 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 270 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 271 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 272 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 273 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 274 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 275 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 276 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 277 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 278 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 279 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 280 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 281 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 282 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 283 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 284 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 285 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 286 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 287 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 288 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 289 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 290 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 291 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 292 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 293 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 294 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 295 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 296 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 297 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 298 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 299 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 300 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 301 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 302 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 303 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 304 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 305 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 306 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 307 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 308 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 309 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 310 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 311 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 312 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 313 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 314 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 315 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 316 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 317 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 318 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 319 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 320 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 321 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 322 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 323 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 324 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 325 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 330 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 331 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 332 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 333 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 334 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 335 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 336 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 337 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 338 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 339 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 340 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 341 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 342 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 343 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 344 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 345 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 346 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 347 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 348 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 349 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 350 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 351 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 352 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 353 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 354 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 355 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 356 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 357 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 358 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 359 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 360 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 361 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 362 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 363 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 364 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 365 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 366 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 367 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 368 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 369 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 370 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 371 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 372 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 373 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 374 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 375 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 376 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 377 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 378 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 379 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 380 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 381 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 382 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 383 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 384 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 385 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 386 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 387 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 388 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 389 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 390 N N ARG A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 391 C CA ARG A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 392 C C ARG A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 393 O O ARG A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 394 C CB ARG A 56 -25.457 3.712 12.570 1.00 0.00 +ATOM 395 C CG ARG A 56 -26.553 4.265 11.648 1.00 0.00 +ATOM 396 C CD ARG A 56 -27.952 4.081 12.281 1.00 0.00 +ATOM 397 N NE ARG A 56 -28.083 2.736 12.856 1.00 0.00 +ATOM 398 C CZ ARG A 56 -28.062 2.902 14.390 1.00 0.00 +ATOM 399 N NH1 ARG A 56 -28.914 2.270 15.103 1.00 0.00 +ATOM 400 N NH2 ARG A 56 -26.943 3.594 15.043 1.00 0.00 +ATOM 401 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 402 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 403 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 404 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 405 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 406 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 407 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 408 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 409 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 410 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 411 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 412 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 413 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 414 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 415 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 416 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 417 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 418 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 419 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 420 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 421 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 422 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 423 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 424 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 425 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 426 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 427 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 428 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 429 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 430 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 431 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 432 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 433 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 434 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 435 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 436 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 437 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 438 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 439 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 440 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 441 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 442 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 443 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 444 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 445 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 446 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 447 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 448 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 449 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 450 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 451 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 452 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 453 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 454 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 455 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 456 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 457 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 458 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 459 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 460 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 461 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 462 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 463 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 464 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 465 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 466 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 467 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 468 N N ASP A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 469 C CA ASP A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 470 C C ASP A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 471 O O ASP A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 472 C CB ASP A 67 -28.378 15.591 19.181 1.00 0.00 +ATOM 473 C CG ASP A 67 -29.284 15.643 20.373 1.00 0.00 +ATOM 474 O OD1 ASP A 67 -30.093 14.746 20.597 1.00 0.00 +ATOM 475 O OD2 ASP A 67 -29.500 16.911 21.046 1.00 0.00 +ATOM 476 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 477 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 478 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 479 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 480 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 481 N N LYS A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 482 C CA LYS A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 483 C C LYS A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 484 O O LYS A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 485 C CB LYS A 69 -21.766 13.614 22.959 1.00 0.00 +ATOM 486 C CG LYS A 69 -22.087 14.064 24.412 1.00 0.00 +ATOM 487 C CD LYS A 69 -22.883 12.973 25.144 1.00 0.00 +ATOM 488 C CE LYS A 69 -22.163 12.615 26.460 1.00 0.00 +ATOM 489 N NZ LYS A 69 -21.222 11.511 26.229 1.00 0.00 +ATOM 490 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 491 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 492 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 493 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 494 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 495 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 496 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 497 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 498 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 499 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 500 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 501 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 502 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 503 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 504 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 505 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 506 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 507 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 508 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 509 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 510 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 511 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 512 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 513 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 514 N N GLU A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 515 C CA GLU A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 516 C C GLU A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 517 O O GLU A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 518 C CB GLU A 73 -30.739 6.817 21.422 1.00 0.00 +ATOM 519 C CG GLU A 73 -31.013 8.257 21.906 1.00 0.00 +ATOM 520 C CD GLU A 73 -32.148 8.261 22.945 1.00 0.00 +ATOM 521 O OE1 GLU A 73 -33.306 8.296 22.571 1.00 0.00 +ATOM 522 O OE2 GLU A 73 -31.848 8.520 24.316 1.00 0.00 +ATOM 523 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 524 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 525 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 526 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 527 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 528 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 529 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 530 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 531 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 532 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 533 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 534 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 535 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 536 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 537 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 538 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 539 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 540 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 541 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 542 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 543 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 544 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 545 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 550 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 551 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 552 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 553 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 554 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 555 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 556 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 561 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 562 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 563 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 564 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 565 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 566 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 567 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 568 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 569 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 570 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 571 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 572 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 573 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 574 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 575 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 576 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 577 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 578 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo87_s20.cif b/soup/screen/mmifs/denovo87_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..18c36b3cbb9bf304f91fb77d018b4d4c0e709de4 --- /dev/null +++ b/soup/screen/mmifs/denovo87_s20.cif @@ -0,0 +1,603 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 27 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 28 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 29 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 30 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 31 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 32 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 33 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 34 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 35 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 40 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 41 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 42 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 43 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 44 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 45 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 46 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 47 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 48 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 49 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 50 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 51 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 56 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 61 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 62 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 63 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 64 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 65 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 66 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 67 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 68 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 69 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 70 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 71 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 72 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 77 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 78 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 79 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 84 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 85 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 86 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 91 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 92 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 93 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 94 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 95 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 100 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 101 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 102 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 103 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 104 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 105 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 106 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 107 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 108 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 109 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 110 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 111 N N VAL A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 112 C CA VAL A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 113 C C VAL A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 114 O O VAL A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 115 C CB VAL A 16 10.302 3.904 8.773 1.00 0.00 +ATOM 116 C CG2 VAL A 16 8.783 3.606 8.822 1.00 0.00 +ATOM 117 C CG1 VAL A 16 10.944 3.500 10.116 1.00 0.00 +ATOM 118 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 123 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 124 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 125 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 126 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 127 N N GLU A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 128 C CA GLU A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 129 C C GLU A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 130 O O GLU A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 131 C CB GLU A 18 13.400 -1.373 13.026 1.00 0.00 +ATOM 132 C CG GLU A 18 11.969 -1.895 13.281 1.00 0.00 +ATOM 133 C CD GLU A 18 11.847 -3.356 12.810 1.00 0.00 +ATOM 134 O OE1 GLU A 18 11.595 -3.592 11.643 1.00 0.00 +ATOM 135 O OE2 GLU A 18 11.734 -4.401 13.776 1.00 0.00 +ATOM 136 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 141 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 142 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 143 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 144 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 145 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 146 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 147 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 152 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 157 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 158 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 159 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 160 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 161 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 162 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 163 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 164 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 165 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 166 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 167 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 172 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 173 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 174 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 175 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 176 N N ARG A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 177 C CA ARG A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 178 C C ARG A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 179 O O ARG A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 180 C CB ARG A 25 3.938 -12.858 18.310 1.00 0.00 +ATOM 181 C CG ARG A 25 2.817 -12.204 17.489 1.00 0.00 +ATOM 182 C CD ARG A 25 1.928 -13.277 16.816 1.00 0.00 +ATOM 183 N NE ARG A 25 2.757 -14.331 16.221 1.00 0.00 +ATOM 184 C CZ ARG A 25 2.581 -15.588 17.099 1.00 0.00 +ATOM 185 N NH1 ARG A 25 2.391 -16.723 16.544 1.00 0.00 +ATOM 186 N NH2 ARG A 25 2.853 -15.524 18.542 1.00 0.00 +ATOM 187 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 188 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 189 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 190 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 191 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 192 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 193 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 194 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 195 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 200 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 201 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 202 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 203 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 204 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 205 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 206 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 207 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 208 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 213 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 214 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 215 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 216 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 217 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 218 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 219 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 220 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 221 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 222 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 223 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 224 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 225 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 226 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 227 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 228 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 229 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 230 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 231 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 232 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 233 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 238 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 239 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 240 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 245 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 246 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 247 N N VAL A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA VAL A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C VAL A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O VAL A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB VAL A 35 -2.625 -31.150 20.636 1.00 0.00 +ATOM 252 C CG2 VAL A 35 -3.954 -30.468 21.042 1.00 0.00 +ATOM 253 C CG1 VAL A 35 -2.901 -32.618 20.250 1.00 0.00 +ATOM 254 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 259 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 260 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 261 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 262 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 263 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 264 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 265 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 270 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 271 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 272 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 273 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 274 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 279 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 280 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 281 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 282 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 283 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 284 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 285 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 286 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 291 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 292 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 293 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 298 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 299 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 300 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 301 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 302 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 303 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 304 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 305 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 306 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 307 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 308 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 309 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 310 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 311 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 312 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 313 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 314 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 315 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 316 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 317 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 318 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 319 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 320 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 321 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 322 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 323 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 324 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 325 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 326 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 327 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 328 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 329 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 330 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 331 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 332 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 333 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 334 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 335 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 336 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 337 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 342 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 343 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 344 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 349 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 350 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 351 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 352 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 353 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 354 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 355 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 356 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 357 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 358 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 359 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 364 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 365 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 366 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 367 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 368 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 369 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 370 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 371 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 372 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 373 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 374 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 379 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 380 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 381 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 382 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 383 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 384 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 385 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 386 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 387 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 388 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 389 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 390 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 391 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 392 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 393 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 394 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 395 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 396 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 397 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 398 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 399 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 400 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 401 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 402 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 403 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 404 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 405 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 406 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 407 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 408 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 409 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 410 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 411 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 412 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 413 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 414 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 415 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 416 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 417 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 418 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 419 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 420 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 421 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 422 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 423 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 424 N N GLU A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 425 C CA GLU A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 426 C C GLU A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 427 O O GLU A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 428 C CB GLU A 58 -31.870 -0.512 14.203 1.00 0.00 +ATOM 429 C CG GLU A 58 -30.942 -1.423 15.034 1.00 0.00 +ATOM 430 C CD GLU A 58 -30.830 -0.892 16.475 1.00 0.00 +ATOM 431 O OE1 GLU A 58 -30.013 -0.028 16.735 1.00 0.00 +ATOM 432 O OE2 GLU A 58 -31.456 -1.606 17.541 1.00 0.00 +ATOM 433 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 434 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 435 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 436 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 437 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 438 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 439 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 440 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 441 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 442 N N ALA A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 443 C CA ALA A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 444 C C ALA A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 445 O O ALA A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 446 C CB ALA A 60 -33.527 6.573 15.266 1.00 0.00 +ATOM 447 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 448 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 449 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 450 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 451 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 452 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 453 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 454 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 455 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 456 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 457 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 458 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 459 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 460 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 461 N N ARG A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 462 C CA ARG A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 463 C C ARG A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 464 O O ARG A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 465 C CB ARG A 63 -37.547 15.587 15.124 1.00 0.00 +ATOM 466 C CG ARG A 63 -38.796 15.074 15.854 1.00 0.00 +ATOM 467 C CD ARG A 63 -38.703 15.356 17.372 1.00 0.00 +ATOM 468 N NE ARG A 63 -37.366 15.021 17.876 1.00 0.00 +ATOM 469 C CZ ARG A 63 -36.658 16.357 18.186 1.00 0.00 +ATOM 470 N NH1 ARG A 63 -36.013 16.489 19.281 1.00 0.00 +ATOM 471 N NH2 ARG A 63 -36.532 17.385 17.143 1.00 0.00 +ATOM 472 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 473 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 474 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 475 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 476 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 477 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 478 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 479 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 480 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 481 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 482 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 483 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 484 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 485 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 486 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 487 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 488 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 489 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 490 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 491 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 492 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 493 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 494 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 495 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 496 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 497 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 498 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 499 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 500 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 501 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 502 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 503 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 504 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 505 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 506 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 507 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 508 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 509 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 510 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 511 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 512 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 513 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 514 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 515 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 516 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 517 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 518 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 519 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 520 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 521 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 522 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 523 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 524 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 525 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 526 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 527 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 528 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 529 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 530 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 531 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 532 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 533 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 534 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 535 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 536 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 537 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 538 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 539 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 540 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 541 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 542 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 543 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 544 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 545 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 546 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 547 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 548 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 549 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 550 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 551 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 552 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 553 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 554 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 555 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 556 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 557 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 558 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 559 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 560 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 561 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 562 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 563 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 564 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 565 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 566 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 567 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 568 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 569 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 570 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 571 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 572 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 573 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 574 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 575 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 576 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 577 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 578 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 579 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 580 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 581 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 582 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 583 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 584 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 585 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 586 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 587 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo88_s20.cif b/soup/screen/mmifs/denovo88_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ea2c85ddc37abfc5005a294a6727f7fd3446f13f --- /dev/null +++ b/soup/screen/mmifs/denovo88_s20.cif @@ -0,0 +1,591 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N GLU A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA GLU A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C GLU A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O GLU A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB GLU A 2 2.155 4.320 0.378 1.00 0.00 +ATOM 13 C CG GLU A 2 2.264 3.262 1.497 1.00 0.00 +ATOM 14 C CD GLU A 2 2.140 3.934 2.876 1.00 0.00 +ATOM 15 O OE1 GLU A 2 3.127 4.415 3.402 1.00 0.00 +ATOM 16 O OE2 GLU A 2 0.960 3.734 3.655 1.00 0.00 +ATOM 17 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 22 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 23 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 24 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 25 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 26 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 27 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 28 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 29 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 30 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 31 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 32 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 33 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 38 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 39 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 40 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 45 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 46 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 47 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 48 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 49 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 50 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 51 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 52 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 53 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 54 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 59 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 60 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 61 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 62 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 63 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 64 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 65 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 66 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 67 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 68 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 73 N N GLY A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA GLY A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C GLY A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O GLY A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 82 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 83 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 84 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 85 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 86 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 87 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 88 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 89 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 90 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 91 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 92 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 93 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 94 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 95 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 96 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 97 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 98 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 99 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 100 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 101 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 106 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 107 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 108 N N SER A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA SER A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C SER A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O SER A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB SER A 16 10.278 3.844 8.779 1.00 0.00 +ATOM 113 O OG SER A 16 8.902 3.429 8.845 1.00 0.00 +ATOM 114 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 115 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 116 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 117 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 118 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 119 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 120 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 121 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 122 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 123 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 124 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 125 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 126 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 127 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 128 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 129 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 130 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 131 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 132 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 133 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 134 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 135 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 136 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 137 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 138 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 139 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 140 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 141 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 142 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 143 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 144 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 145 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 146 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 147 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 148 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 149 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 154 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 155 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 156 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 157 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 162 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 163 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 164 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 165 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 166 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 167 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 168 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 173 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 174 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 179 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 180 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 181 N N VAL A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA VAL A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C VAL A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O VAL A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB VAL A 26 8.106 -16.666 17.486 1.00 0.00 +ATOM 186 C CG2 VAL A 26 8.828 -15.737 18.493 1.00 0.00 +ATOM 187 C CG1 VAL A 26 8.510 -18.129 17.762 1.00 0.00 +ATOM 188 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 193 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 194 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 195 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 200 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 201 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 202 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 203 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 204 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 205 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 206 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 207 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 208 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 209 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 210 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 211 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 212 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 213 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 214 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 215 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 216 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 221 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 222 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 223 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 224 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 225 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 230 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 231 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 232 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 233 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 238 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 239 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 240 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 241 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 242 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 243 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 244 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 245 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 250 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 251 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 252 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 253 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 254 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 255 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 256 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 257 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 258 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 259 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 260 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 261 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 262 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 263 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 264 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 265 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 266 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 267 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 268 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 269 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 270 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 279 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 280 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 281 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 282 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 283 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 284 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 285 N N GLY A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA GLY A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C GLY A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O GLY A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 290 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 291 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 292 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 293 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 294 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 295 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 296 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 297 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 298 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 299 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 300 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 301 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 302 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 303 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 304 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 305 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 306 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 307 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 308 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 309 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 310 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 311 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 316 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 317 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 318 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 319 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 320 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 325 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 326 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 327 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 328 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 329 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 330 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 331 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 332 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 333 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 334 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 335 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 336 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 337 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 338 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 339 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 340 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 341 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 342 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 343 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 344 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 345 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 346 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 347 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 348 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 349 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 350 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 351 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 352 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 353 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 354 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 355 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 356 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 357 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 358 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 359 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 360 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 361 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 362 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 363 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 364 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 365 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 366 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 367 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 368 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 369 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 370 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 371 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 372 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 373 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 374 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 375 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 376 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 377 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 378 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 379 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 384 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 385 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 386 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 387 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 388 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 389 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 390 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 395 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 396 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 397 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 398 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 399 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 400 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 401 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 402 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 403 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 404 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 405 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 406 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 411 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 416 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 417 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 422 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 423 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 424 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 429 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 430 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 431 N N GLU A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA GLU A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C GLU A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O GLU A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 C CB GLU A 60 -33.466 6.630 15.229 1.00 0.00 +ATOM 436 C CG GLU A 60 -34.389 5.439 14.889 1.00 0.00 +ATOM 437 C CD GLU A 60 -35.649 5.477 15.773 1.00 0.00 +ATOM 438 O OE1 GLU A 60 -35.619 4.980 16.884 1.00 0.00 +ATOM 439 O OE2 GLU A 60 -36.908 5.817 15.193 1.00 0.00 +ATOM 440 N N GLU A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 441 C CA GLU A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 442 C C GLU A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 443 O O GLU A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 444 C CB GLU A 61 -34.072 9.643 19.204 1.00 0.00 +ATOM 445 C CG GLU A 61 -34.326 11.158 19.356 1.00 0.00 +ATOM 446 C CD GLU A 61 -35.637 11.402 20.124 1.00 0.00 +ATOM 447 O OE1 GLU A 61 -36.695 11.409 19.522 1.00 0.00 +ATOM 448 O OE2 GLU A 61 -35.590 11.906 21.459 1.00 0.00 +ATOM 449 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 450 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 451 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 452 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 453 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 454 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 455 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 456 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 461 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 462 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 463 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 464 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 465 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 466 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 467 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 468 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 N N THR A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA THR A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C THR A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O THR A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB THR A 66 -28.223 9.805 19.418 1.00 0.00 +ATOM 477 O OG1 THR A 66 -28.986 9.936 18.204 1.00 0.00 +ATOM 478 C CG2 THR A 66 -26.719 9.845 19.078 1.00 0.00 +ATOM 479 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 480 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 481 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 482 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 483 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 484 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 485 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 486 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 487 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 488 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 489 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 490 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 491 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 492 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 493 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 494 N N ASP A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 495 C CA ASP A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 496 C C ASP A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 497 O O ASP A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 498 C CB ASP A 69 -21.805 13.640 23.095 1.00 0.00 +ATOM 499 C CG ASP A 69 -22.274 14.354 24.325 1.00 0.00 +ATOM 500 O OD1 ASP A 69 -23.052 13.821 25.113 1.00 0.00 +ATOM 501 O OD2 ASP A 69 -22.142 15.797 24.403 1.00 0.00 +ATOM 502 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 503 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 504 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 505 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 506 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 507 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 508 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 509 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 510 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 511 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 512 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 513 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 514 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 515 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 516 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 517 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 518 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 519 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 520 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 521 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 522 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 523 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 524 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 525 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 526 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 527 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 528 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 529 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 530 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 531 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 532 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 533 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 534 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 535 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 536 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 537 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 538 N N GLY A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 539 C CA GLY A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 540 C C GLY A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 541 O O GLY A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 542 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 543 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 544 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 545 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 546 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 547 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 548 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 549 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 550 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 551 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 552 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 553 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 554 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 555 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 556 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 557 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 558 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 559 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 560 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 561 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 562 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 563 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 564 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 565 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 566 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 567 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 568 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 569 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 570 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 571 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 572 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 573 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 574 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 575 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo89_s20.cif b/soup/screen/mmifs/denovo89_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b743514af6e219f6f75c39a47c5e631616b3f070 --- /dev/null +++ b/soup/screen/mmifs/denovo89_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ASP A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ASP A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ASP A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ASP A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ASP A 2 2.191 4.273 0.426 1.00 0.00 +ATOM 13 C CG ASP A 2 3.118 3.407 1.221 1.00 0.00 +ATOM 14 O OD1 ASP A 2 2.812 2.255 1.520 1.00 0.00 +ATOM 15 O OD2 ASP A 2 4.192 4.023 1.978 1.00 0.00 +ATOM 16 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 17 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 18 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 19 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 20 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 21 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 22 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 23 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 24 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 33 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 34 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 39 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 40 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 41 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 42 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 47 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 48 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 49 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 50 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 51 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 52 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 53 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 58 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 59 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 64 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 65 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 66 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 71 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 72 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 77 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 78 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 79 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 80 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 85 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 86 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 87 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 88 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 89 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 90 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 91 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 92 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 93 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 102 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 103 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 104 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 105 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 106 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 107 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 108 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 109 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 110 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 115 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 116 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 117 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 118 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 119 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 120 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 121 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 122 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 123 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 124 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 125 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 126 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 131 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 132 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 133 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 134 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 135 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 136 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 137 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 138 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 139 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 140 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 141 N N ARG A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 142 C CA ARG A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 143 C C ARG A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 144 O O ARG A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 145 C CB ARG A 22 10.714 -10.180 12.884 1.00 0.00 +ATOM 146 C CG ARG A 22 11.483 -10.430 14.189 1.00 0.00 +ATOM 147 C CD ARG A 22 12.456 -11.623 14.038 1.00 0.00 +ATOM 148 N NE ARG A 22 11.797 -12.738 13.346 1.00 0.00 +ATOM 149 C CZ ARG A 22 12.417 -12.819 11.936 1.00 0.00 +ATOM 150 N NH1 ARG A 22 12.758 -13.955 11.462 1.00 0.00 +ATOM 151 N NH2 ARG A 22 12.409 -11.641 11.058 1.00 0.00 +ATOM 152 N N GLU A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 153 C CA GLU A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 154 C C GLU A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 155 O O GLU A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 156 C CB GLU A 23 6.995 -6.147 13.790 1.00 0.00 +ATOM 157 C CG GLU A 23 7.887 -5.839 12.568 1.00 0.00 +ATOM 158 C CD GLU A 23 7.644 -4.399 12.083 1.00 0.00 +ATOM 159 O OE1 GLU A 23 6.726 -4.169 11.317 1.00 0.00 +ATOM 160 O OE2 GLU A 23 8.650 -3.407 12.286 1.00 0.00 +ATOM 161 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 162 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 163 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 164 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 165 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 166 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 167 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 172 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 173 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 174 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 175 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 176 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 181 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 182 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 183 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 184 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 185 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 186 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 187 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 188 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 189 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 190 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 191 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 192 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 193 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 194 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 195 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 196 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 197 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 198 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 203 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 204 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 205 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 206 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 211 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 212 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 213 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 218 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 219 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 220 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 221 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 222 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 223 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 224 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 225 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 226 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 227 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 228 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 229 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 230 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 231 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 232 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 233 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 234 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 235 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 236 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 241 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 242 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 243 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 244 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 245 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 246 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 247 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 252 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 253 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 254 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 255 N N VAL A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 256 C CA VAL A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 257 C C VAL A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 258 O O VAL A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 259 C CB VAL A 36 -3.455 -31.598 15.662 1.00 0.00 +ATOM 260 C CG2 VAL A 36 -4.451 -31.286 16.807 1.00 0.00 +ATOM 261 C CG1 VAL A 36 -4.202 -31.566 14.313 1.00 0.00 +ATOM 262 N N THR A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 263 C CA THR A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 264 C C THR A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 265 O O THR A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 266 C CB THR A 37 -4.805 -27.491 13.581 1.00 0.00 +ATOM 267 O OG1 THR A 37 -5.691 -28.502 14.095 1.00 0.00 +ATOM 268 C CG2 THR A 37 -5.616 -26.215 13.271 1.00 0.00 +ATOM 269 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 274 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 275 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 276 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 277 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 278 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 279 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 280 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 281 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 282 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 283 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 284 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 285 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 286 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 291 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 292 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 293 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 294 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 299 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 300 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 301 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 302 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 303 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 304 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 305 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 306 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 311 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 312 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 313 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 314 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 315 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 316 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 317 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 318 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 319 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 324 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 325 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 326 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 327 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 328 N N SER A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA SER A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C SER A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O SER A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB SER A 46 -11.790 -16.686 14.870 1.00 0.00 +ATOM 333 O OG SER A 46 -13.121 -17.048 15.280 1.00 0.00 +ATOM 334 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 335 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 336 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 337 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 338 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 339 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 340 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 341 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 342 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 343 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 344 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 345 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 350 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 351 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 352 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 353 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 354 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 355 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 356 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 357 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 358 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 359 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 364 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 365 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 366 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 367 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 368 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 369 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 370 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 371 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 372 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 373 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 374 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 379 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 384 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 385 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 386 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 387 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 388 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 397 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 398 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 399 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 400 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 401 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 402 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 403 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 404 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 405 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 406 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 407 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 408 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 409 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 410 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 411 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 412 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 413 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 418 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 419 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 420 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 421 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 422 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 423 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 424 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 425 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 426 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 427 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 428 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 429 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 430 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 431 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 432 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 433 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 434 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 435 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 440 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 441 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 442 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 447 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 448 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 449 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 450 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 451 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 452 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 453 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 454 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 455 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 456 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 457 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 458 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 459 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 460 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 461 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 462 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 463 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 464 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 465 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 466 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 467 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 468 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 469 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 470 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 471 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 472 N N SER A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 473 C CA SER A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 474 C C SER A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 475 O O SER A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 476 C CB SER A 66 -28.209 9.848 19.387 1.00 0.00 +ATOM 477 O OG SER A 66 -28.875 10.098 18.137 1.00 0.00 +ATOM 478 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 483 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 484 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 485 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 486 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 487 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 488 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 489 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 490 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 491 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 492 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 493 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 494 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 495 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 496 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 501 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 502 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 503 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 504 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 505 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 506 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 507 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 508 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 509 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 510 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 511 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 512 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 513 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 514 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 515 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 516 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 517 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 518 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 519 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 520 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 521 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 522 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 523 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 524 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 525 N N THR A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 526 C CA THR A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 527 C C THR A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 528 O O THR A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 529 C CB THR A 73 -30.706 6.838 21.456 1.00 0.00 +ATOM 530 O OG1 THR A 73 -31.081 8.220 21.600 1.00 0.00 +ATOM 531 C CG2 THR A 73 -31.869 6.062 20.803 1.00 0.00 +ATOM 532 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 533 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 534 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 535 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 536 N N ASP A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA ASP A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C ASP A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O ASP A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB ASP A 75 -26.389 4.125 13.744 1.00 0.00 +ATOM 541 C CG ASP A 75 -27.659 3.862 12.993 1.00 0.00 +ATOM 542 O OD1 ASP A 75 -28.755 3.971 13.538 1.00 0.00 +ATOM 543 O OD2 ASP A 75 -27.609 3.103 11.757 1.00 0.00 +ATOM 544 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 545 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 546 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 547 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 548 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 549 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 550 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 551 N N SER A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 552 C CA SER A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 553 C C SER A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 554 O O SER A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 555 C CB SER A 77 -25.459 13.088 12.710 1.00 0.00 +ATOM 556 O OG SER A 77 -26.268 12.371 13.660 1.00 0.00 +ATOM 557 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 558 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 559 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 560 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 561 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 562 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 563 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 564 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 565 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 566 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 567 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 568 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 569 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 570 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 571 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 572 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 573 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 574 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 575 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 576 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 577 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo8_s20.cif b/soup/screen/mmifs/denovo8_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8cef1379fed8a6e76b2eafb72d0f35b8b7e8735c --- /dev/null +++ b/soup/screen/mmifs/denovo8_s20.cif @@ -0,0 +1,606 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLU A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLU A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLU A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLU A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB GLU A 1 2.072 -0.784 -1.201 1.00 0.00 +ATOM 6 C CG GLU A 1 1.016 -1.014 -2.304 1.00 0.00 +ATOM 7 C CD GLU A 1 0.743 0.299 -3.058 1.00 0.00 +ATOM 8 O OE1 GLU A 1 -0.070 1.090 -2.615 1.00 0.00 +ATOM 9 O OE2 GLU A 1 1.207 0.452 -4.400 1.00 0.00 +ATOM 10 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 15 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 16 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 17 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 18 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 19 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 20 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 21 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 22 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 27 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 28 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 29 N N THR A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA THR A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C THR A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O THR A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB THR A 5 3.625 6.225 -9.721 1.00 0.00 +ATOM 34 O OG1 THR A 5 4.313 5.150 -9.057 1.00 0.00 +ATOM 35 C CG2 THR A 5 2.579 5.636 -10.690 1.00 0.00 +ATOM 36 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 41 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 42 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 43 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 44 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 45 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 46 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 47 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 48 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 49 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 50 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 51 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 52 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 53 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 58 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 59 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 64 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 65 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 66 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 71 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 72 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 77 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 78 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 79 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 80 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 81 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 82 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 83 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 84 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 85 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 86 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 87 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 92 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 93 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 94 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 95 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 96 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 97 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 98 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 99 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 100 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 101 N N ARG A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA ARG A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C ARG A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O ARG A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB ARG A 15 8.911 3.937 3.846 1.00 0.00 +ATOM 106 C CG ARG A 15 7.502 4.220 4.386 1.00 0.00 +ATOM 107 C CD ARG A 15 7.569 4.980 5.732 1.00 0.00 +ATOM 108 N NE ARG A 15 8.587 4.386 6.607 1.00 0.00 +ATOM 109 C CZ ARG A 15 9.764 5.383 6.664 1.00 0.00 +ATOM 110 N NH1 ARG A 15 10.302 5.657 7.789 1.00 0.00 +ATOM 111 N NH2 ARG A 15 10.407 5.838 5.424 1.00 0.00 +ATOM 112 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 117 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 118 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 119 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 120 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 121 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 122 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 123 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 124 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 125 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 126 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 127 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 128 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 129 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 130 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 131 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 132 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 133 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 134 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 135 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 140 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 141 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 142 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 143 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 148 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 149 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 150 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 151 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 152 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 153 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 154 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 155 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 156 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 157 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 158 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 159 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 160 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 161 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 162 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 163 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 164 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 165 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 166 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 171 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 172 N N GLU A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA GLU A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C GLU A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O GLU A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 C CB GLU A 25 3.963 -12.860 18.329 1.00 0.00 +ATOM 177 C CG GLU A 25 2.811 -12.204 17.538 1.00 0.00 +ATOM 178 C CD GLU A 25 2.322 -13.152 16.429 1.00 0.00 +ATOM 179 O OE1 GLU A 25 2.891 -13.162 15.353 1.00 0.00 +ATOM 180 O OE2 GLU A 25 1.049 -13.785 16.552 1.00 0.00 +ATOM 181 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 186 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 187 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 188 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 189 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 194 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 195 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 200 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 201 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 202 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 203 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 204 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 205 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 206 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 207 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 208 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 209 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 210 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 211 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 212 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 213 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 214 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 215 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 216 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 221 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 222 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 223 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 224 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 225 N N PRO A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA PRO A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C PRO A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O PRO A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB PRO A 32 -6.193 -22.725 21.008 1.00 0.00 +ATOM 230 C CG PRO A 32 -6.273 -24.161 20.437 1.00 0.00 +ATOM 231 C CD PRO A 32 -7.695 -24.678 20.681 1.00 0.00 +ATOM 232 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 237 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 238 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 239 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 244 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 245 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 246 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 251 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 252 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 253 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 254 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 255 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 256 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 257 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 262 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 263 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 264 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 265 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 270 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 271 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 272 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 273 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 274 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 275 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 276 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 277 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 278 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 279 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 280 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 281 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 282 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 283 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 284 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 285 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 286 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 291 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 292 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 293 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 294 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 295 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 296 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 297 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 298 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 299 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 300 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 305 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 306 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 307 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 308 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 309 N N VAL A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA VAL A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C VAL A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O VAL A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB VAL A 43 -7.977 -23.118 20.883 1.00 0.00 +ATOM 314 C CG2 VAL A 43 -6.844 -23.423 21.894 1.00 0.00 +ATOM 315 C CG1 VAL A 43 -9.336 -23.491 21.511 1.00 0.00 +ATOM 316 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 317 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 318 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 319 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 320 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 321 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 322 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 323 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 324 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 325 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 326 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 327 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 328 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 329 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 330 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 331 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 332 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 333 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 334 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 335 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 336 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 337 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 338 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 339 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 340 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 341 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 342 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 347 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 348 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 349 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 350 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 351 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 352 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 353 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 354 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 355 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 356 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 357 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 358 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 359 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 360 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 361 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 362 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 363 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 364 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 365 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 366 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 367 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 368 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 369 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 370 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 371 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 372 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 373 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 374 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 375 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 376 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 377 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 378 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 379 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 380 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 381 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 382 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 383 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 384 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 385 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 386 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 387 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 388 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 389 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 390 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 391 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 392 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 397 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 398 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 399 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 400 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 401 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 402 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 403 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 404 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 405 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 406 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 407 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 408 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 409 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 410 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 411 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 412 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 413 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 414 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 415 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 416 N N ALA A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 417 C CA ALA A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 418 C C ALA A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 419 O O ALA A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 420 C CB ALA A 58 -31.811 -0.511 14.272 1.00 0.00 +ATOM 421 N N LYS A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 422 C CA LYS A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 423 C C LYS A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 424 O O LYS A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 425 C CB LYS A 59 -32.219 2.564 18.207 1.00 0.00 +ATOM 426 C CG LYS A 59 -30.748 3.066 18.221 1.00 0.00 +ATOM 427 C CD LYS A 59 -29.850 2.111 17.421 1.00 0.00 +ATOM 428 C CE LYS A 59 -29.080 2.914 16.352 1.00 0.00 +ATOM 429 N NZ LYS A 59 -29.848 2.942 15.100 1.00 0.00 +ATOM 430 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 431 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 432 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 433 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 434 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 435 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 436 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 437 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 438 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 439 N N SER A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 440 C CA SER A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 441 C C SER A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 442 O O SER A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 443 C CB SER A 61 -34.049 9.635 19.163 1.00 0.00 +ATOM 444 O OG SER A 61 -32.776 9.852 18.527 1.00 0.00 +ATOM 445 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 446 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 447 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 448 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 449 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 450 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 451 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 452 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 453 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 454 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 455 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 456 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 457 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 458 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 459 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 460 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 461 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 462 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 463 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 464 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 465 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 466 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 467 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 468 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 469 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 470 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 471 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 472 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 473 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 474 N N GLY A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 475 C CA GLY A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 476 C C GLY A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 477 O O GLY A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 478 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 479 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 480 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 481 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 482 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 483 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 484 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 485 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 486 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 487 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 488 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 489 N N SER A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 490 C CA SER A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 491 C C SER A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 492 O O SER A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 493 C CB SER A 68 -26.531 16.406 23.533 1.00 0.00 +ATOM 494 O OG SER A 68 -27.777 15.695 23.638 1.00 0.00 +ATOM 495 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 496 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 497 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 498 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 499 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 500 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 501 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 502 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 503 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 504 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 505 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 506 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 507 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 508 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 509 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 510 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 511 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 512 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 513 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 514 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 515 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 516 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 517 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 518 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 519 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 520 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 521 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 522 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 523 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 524 N N PRO A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 525 C CA PRO A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 526 C C PRO A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 527 O O PRO A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 528 C CB PRO A 72 -26.612 9.710 21.012 1.00 0.00 +ATOM 529 C CG PRO A 72 -25.429 9.541 21.993 1.00 0.00 +ATOM 530 C CD PRO A 72 -25.951 9.828 23.405 1.00 0.00 +ATOM 531 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 532 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 533 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 534 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 535 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 536 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 537 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 538 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 539 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 540 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 541 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 542 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 543 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 544 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 545 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 546 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 547 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 548 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 549 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 550 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 551 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 552 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 553 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 554 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 555 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 556 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 557 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 558 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 559 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 560 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 561 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 562 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 563 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 564 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 565 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 566 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 567 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 568 N N GLU A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 569 C CA GLU A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 570 C C GLU A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 571 O O GLU A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 572 C CB GLU A 78 -20.010 13.465 12.680 1.00 0.00 +ATOM 573 C CG GLU A 78 -20.718 14.720 12.127 1.00 0.00 +ATOM 574 C CD GLU A 78 -21.447 15.461 13.262 1.00 0.00 +ATOM 575 O OE1 GLU A 78 -22.571 15.117 13.580 1.00 0.00 +ATOM 576 O OE2 GLU A 78 -20.941 16.712 13.727 1.00 0.00 +ATOM 577 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 578 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 579 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 580 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 581 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 582 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 583 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 584 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 585 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 586 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 587 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 588 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 589 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 590 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/screen/mmifs/denovo90_s20.cif b/soup/screen/mmifs/denovo90_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..0c58812b90f3d1dd6a97c9215a52d69532d3ed89 --- /dev/null +++ b/soup/screen/mmifs/denovo90_s20.cif @@ -0,0 +1,570 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N PRO A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA PRO A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C PRO A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O PRO A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB PRO A 1 1.991 -0.752 -1.247 1.00 0.00 +ATOM 6 C CG PRO A 1 0.757 -1.063 -2.126 1.00 0.00 +ATOM 7 C CD PRO A 1 -0.487 -0.595 -1.363 1.00 0.00 +ATOM 8 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 13 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 14 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 15 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 16 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 17 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 18 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 19 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 24 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 25 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 26 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 27 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 28 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 29 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 30 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 31 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 32 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 33 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 34 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 35 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 36 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 37 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 38 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 39 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 40 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 41 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 42 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 43 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 44 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 45 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 46 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 47 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 48 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 49 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 50 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 51 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 52 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 57 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 58 N N ASP A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 59 C CA ASP A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 60 C C ASP A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 61 O O ASP A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 62 C CB ASP A 9 -4.877 1.423 1.469 1.00 0.00 +ATOM 63 C CG ASP A 9 -5.084 0.236 0.581 1.00 0.00 +ATOM 64 O OD1 ASP A 9 -4.785 -0.897 0.951 1.00 0.00 +ATOM 65 O OD2 ASP A 9 -5.261 0.438 -0.846 1.00 0.00 +ATOM 66 N N ASP A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA ASP A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C ASP A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O ASP A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB ASP A 10 -4.685 -2.715 3.734 1.00 0.00 +ATOM 71 C CG ASP A 10 -4.405 -3.052 2.302 1.00 0.00 +ATOM 72 O OD1 ASP A 10 -4.661 -2.258 1.399 1.00 0.00 +ATOM 73 O OD2 ASP A 10 -4.207 -4.440 1.924 1.00 0.00 +ATOM 74 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 75 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 76 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 77 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 78 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 79 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 80 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 81 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 86 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 87 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 88 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 93 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 94 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 95 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 96 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 97 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 98 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 99 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 100 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 101 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 102 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 103 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 104 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 105 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 106 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 107 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 108 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 109 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 110 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 111 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 112 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 113 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 114 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 115 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 116 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 117 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 118 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 119 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 120 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 121 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 122 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 123 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 124 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 125 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 126 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 127 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 128 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 129 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 130 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 135 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 136 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 137 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 142 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 143 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 144 N N ALA A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 145 C CA ALA A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 146 C C ALA A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 147 O O ALA A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 148 C CB ALA A 21 11.776 -5.724 15.931 1.00 0.00 +ATOM 149 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 150 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 151 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 152 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 153 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 154 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 155 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 156 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 157 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 158 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 159 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 160 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 161 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 162 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 163 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 164 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 165 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 166 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 167 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 168 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 169 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 170 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 171 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 172 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 173 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 174 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 175 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 180 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 181 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 182 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 183 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 184 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 185 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 186 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 187 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 188 N N GLU A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 189 C CA GLU A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 190 C C GLU A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 191 O O GLU A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 192 C CB GLU A 29 2.614 -24.857 22.061 1.00 0.00 +ATOM 193 C CG GLU A 29 4.117 -24.690 22.372 1.00 0.00 +ATOM 194 C CD GLU A 29 4.329 -23.524 23.354 1.00 0.00 +ATOM 195 O OE1 GLU A 29 4.416 -22.387 22.927 1.00 0.00 +ATOM 196 O OE2 GLU A 29 4.716 -23.797 24.700 1.00 0.00 +ATOM 197 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 198 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 199 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 200 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 201 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 202 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 203 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 204 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 205 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 206 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 207 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 208 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 209 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 210 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 211 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 212 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 213 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 214 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 215 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 216 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 217 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 218 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 219 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 220 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 221 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 222 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 223 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 224 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 225 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 226 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 227 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 228 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 229 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 230 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 231 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 232 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 233 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 234 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 235 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 236 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 237 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 238 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 239 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 240 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 241 N N LYS A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 242 C CA LYS A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 243 C C LYS A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 244 O O LYS A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 245 C CB LYS A 36 -3.415 -31.621 15.652 1.00 0.00 +ATOM 246 C CG LYS A 36 -4.766 -30.979 16.075 1.00 0.00 +ATOM 247 C CD LYS A 36 -4.718 -30.562 17.553 1.00 0.00 +ATOM 248 C CE LYS A 36 -5.098 -29.072 17.672 1.00 0.00 +ATOM 249 N NZ LYS A 36 -3.889 -28.241 17.592 1.00 0.00 +ATOM 250 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 251 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 252 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 253 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 254 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 255 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 256 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 257 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 258 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 259 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 260 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 261 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 262 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 263 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 264 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 265 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 266 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 267 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 268 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 269 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 270 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 271 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 272 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 273 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 274 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 275 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 276 N N GLU A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 277 C CA GLU A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 278 C C GLU A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 279 O O GLU A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 280 C CB GLU A 41 -3.156 -19.663 23.328 1.00 0.00 +ATOM 281 C CG GLU A 41 -1.699 -20.161 23.220 1.00 0.00 +ATOM 282 C CD GLU A 41 -0.731 -19.088 23.751 1.00 0.00 +ATOM 283 O OE1 GLU A 41 -0.353 -18.199 23.009 1.00 0.00 +ATOM 284 O OE2 GLU A 41 -0.056 -19.298 24.991 1.00 0.00 +ATOM 285 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 286 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 287 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 288 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 289 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 290 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 291 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 292 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 293 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 294 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 295 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 296 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 297 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 298 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 299 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 300 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 301 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 302 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 303 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 304 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 305 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 306 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 307 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 308 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 309 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 310 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 311 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 312 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 313 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 314 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 315 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 316 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 317 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 318 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 319 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 320 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 321 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 322 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 323 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 324 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 325 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 326 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 327 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 328 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 329 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 330 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 331 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 332 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 333 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 334 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 335 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 336 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 337 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 338 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 339 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 340 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 341 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 342 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 343 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 344 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 345 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 346 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 347 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 348 N N VAL A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 349 C CA VAL A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 350 C C VAL A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 351 O O VAL A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 352 C CB VAL A 51 -17.126 -2.087 4.908 1.00 0.00 +ATOM 353 C CG2 VAL A 51 -17.981 -3.148 4.170 1.00 0.00 +ATOM 354 C CG1 VAL A 51 -17.958 -0.802 5.095 1.00 0.00 +ATOM 355 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 356 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 357 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 358 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 359 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 360 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 361 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 362 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 363 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 364 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 365 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 366 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 367 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 368 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 369 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 370 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 371 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 372 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 373 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 374 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 375 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 376 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 377 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 378 N N ASP A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 379 C CA ASP A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 380 C C ASP A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 381 O O ASP A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 382 C CB ASP A 55 -26.757 0.093 8.686 1.00 0.00 +ATOM 383 C CG ASP A 55 -26.502 -1.323 9.102 1.00 0.00 +ATOM 384 O OD1 ASP A 55 -25.837 -2.082 8.401 1.00 0.00 +ATOM 385 O OD2 ASP A 55 -27.348 -1.930 10.114 1.00 0.00 +ATOM 386 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 387 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 388 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 389 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 390 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 391 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 392 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 393 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 394 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 395 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 396 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 397 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 398 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 399 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 400 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 401 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 402 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 403 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 404 N N SER A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 405 C CA SER A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 406 C C SER A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 407 O O SER A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 408 C CB SER A 59 -32.132 2.619 18.171 1.00 0.00 +ATOM 409 O OG SER A 59 -30.719 2.408 18.001 1.00 0.00 +ATOM 410 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 415 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 416 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 417 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 418 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 419 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 420 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 421 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 422 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 423 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 424 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 425 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 426 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 427 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 428 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 429 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 430 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 431 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 432 N N SER A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 433 C CA SER A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 434 C C SER A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 435 O O SER A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 436 C CB SER A 63 -37.539 15.557 15.127 1.00 0.00 +ATOM 437 O OG SER A 63 -38.433 15.179 16.189 1.00 0.00 +ATOM 438 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 439 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 440 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 441 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 442 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 443 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 444 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 445 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 446 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 447 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 448 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 449 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 454 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 455 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 456 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 457 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 458 N N GLY A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA GLY A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C GLY A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O GLY A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 463 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 464 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 465 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 466 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 467 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 468 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 469 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 470 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 471 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 472 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 473 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 474 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 475 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 476 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 477 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 478 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 479 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 480 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 481 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 482 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 483 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 484 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 485 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 486 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 487 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 488 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 489 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 490 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 491 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 492 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 493 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 494 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 495 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 496 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 497 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 498 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 499 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 500 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 501 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 502 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 503 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 504 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 505 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 506 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 507 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 508 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 509 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 510 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 511 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 512 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 513 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 514 N N GLU A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 515 C CA GLU A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 516 C C GLU A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 517 O O GLU A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 518 C CB GLU A 75 -26.321 4.147 13.771 1.00 0.00 +ATOM 519 C CG GLU A 75 -27.737 3.534 13.837 1.00 0.00 +ATOM 520 C CD GLU A 75 -28.606 4.083 12.692 1.00 0.00 +ATOM 521 O OE1 GLU A 75 -29.191 5.141 12.835 1.00 0.00 +ATOM 522 O OE2 GLU A 75 -28.962 3.229 11.605 1.00 0.00 +ATOM 523 N N PRO A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 524 C CA PRO A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 525 C C PRO A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 526 O O PRO A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 527 C CB PRO A 76 -27.910 9.231 11.627 1.00 0.00 +ATOM 528 C CG PRO A 76 -28.910 8.625 12.640 1.00 0.00 +ATOM 529 C CD PRO A 76 -28.116 7.726 13.594 1.00 0.00 +ATOM 530 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 531 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 532 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 533 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 534 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 535 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 536 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 537 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 538 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 539 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 540 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 541 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 542 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 543 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 544 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 545 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 546 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 547 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 548 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 549 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 550 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 551 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 552 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 553 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 554 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/mmifs/denovo91_s20.cif b/soup/screen/mmifs/denovo91_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..a320d3847bd36178130c84f483196c36dc342570 --- /dev/null +++ b/soup/screen/mmifs/denovo91_s20.cif @@ -0,0 +1,613 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 14 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 15 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 20 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 21 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 22 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 23 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 24 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 29 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 30 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 31 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 32 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 33 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 34 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 35 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 36 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 37 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 38 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 39 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 40 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 45 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 46 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 47 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 48 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 49 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 50 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 51 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 56 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 57 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 58 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 59 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 60 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 65 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 66 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 67 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 68 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 69 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 74 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 75 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 76 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 77 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 78 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 79 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 80 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 81 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 82 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 83 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 84 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 85 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 86 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 87 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 88 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 89 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 90 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 91 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 92 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 93 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 94 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 95 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 96 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 97 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 98 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 99 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 100 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 101 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 102 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 103 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 104 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 105 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 106 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 107 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 108 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 109 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 110 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 111 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 112 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 113 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 114 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 115 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 116 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 117 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 118 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 119 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 120 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 121 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 122 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 123 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 124 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 125 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 126 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 127 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 128 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 129 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 130 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 131 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 132 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 133 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 134 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 135 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 136 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 137 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 138 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 139 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 140 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 141 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 142 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 147 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 148 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 149 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 150 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 151 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 152 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 153 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 154 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 155 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 156 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 157 N N LYS A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 158 C CA LYS A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 159 C C LYS A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 160 O O LYS A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 161 C CB LYS A 21 11.828 -5.761 16.069 1.00 0.00 +ATOM 162 C CG LYS A 21 11.137 -4.922 14.958 1.00 0.00 +ATOM 163 C CD LYS A 21 12.182 -4.385 13.968 1.00 0.00 +ATOM 164 C CE LYS A 21 11.784 -4.799 12.536 1.00 0.00 +ATOM 165 N NZ LYS A 21 12.402 -6.088 12.199 1.00 0.00 +ATOM 166 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 167 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 168 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 169 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 170 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 171 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 172 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 173 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 174 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 175 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 176 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 177 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 178 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 179 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 180 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 181 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 182 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 183 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 184 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 185 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 186 N N ALA A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 187 C CA ALA A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 188 C C ALA A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 189 O O ALA A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 190 C CB ALA A 25 3.926 -12.856 18.246 1.00 0.00 +ATOM 191 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 192 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 193 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 194 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 195 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 196 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 197 N N ALA A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA ALA A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C ALA A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O ALA A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB ALA A 27 4.727 -18.637 20.753 1.00 0.00 +ATOM 202 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 203 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 204 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 205 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 206 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 211 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 212 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 213 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 214 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 215 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 216 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 217 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 218 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 219 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 220 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 221 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 222 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 227 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 228 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 229 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 230 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 231 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 236 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 237 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 238 N N ASP A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA ASP A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C ASP A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O ASP A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB ASP A 33 -5.821 -27.433 23.452 1.00 0.00 +ATOM 243 C CG ASP A 33 -6.915 -27.289 22.439 1.00 0.00 +ATOM 244 O OD1 ASP A 33 -7.532 -26.234 22.314 1.00 0.00 +ATOM 245 O OD2 ASP A 33 -7.523 -28.481 21.876 1.00 0.00 +ATOM 246 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 247 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 248 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 249 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 250 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 251 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 252 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 253 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 254 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 255 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 256 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 257 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 258 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 259 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 260 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 261 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 262 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 263 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 264 N N THR A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA THR A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C THR A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O THR A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB THR A 36 -3.457 -31.586 15.675 1.00 0.00 +ATOM 269 O OG1 THR A 36 -4.353 -31.290 16.762 1.00 0.00 +ATOM 270 C CG2 THR A 36 -4.239 -31.536 14.346 1.00 0.00 +ATOM 271 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 272 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 273 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 274 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 275 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 276 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 277 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 278 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 279 N N PRO A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA PRO A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C PRO A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O PRO A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB PRO A 39 0.325 -25.868 19.666 1.00 0.00 +ATOM 284 C CG PRO A 39 0.074 -25.000 18.411 1.00 0.00 +ATOM 285 C CD PRO A 39 -1.358 -25.273 17.936 1.00 0.00 +ATOM 286 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 291 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 292 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 293 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 294 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 295 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 296 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 297 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 298 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 299 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 300 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 301 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 302 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 303 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 304 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 305 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 306 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 307 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 308 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 309 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 314 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 315 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 316 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 317 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 318 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 319 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 320 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 321 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 322 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 323 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 324 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 325 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 326 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 327 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 328 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 329 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 330 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 331 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 332 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 333 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 334 N N GLY A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 335 C CA GLY A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 336 C C GLY A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 337 O O GLY A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 338 N N ARG A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA ARG A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C ARG A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O ARG A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB ARG A 47 -10.905 -11.611 14.353 1.00 0.00 +ATOM 343 C CG ARG A 47 -9.577 -12.369 14.498 1.00 0.00 +ATOM 344 C CD ARG A 47 -8.788 -12.361 13.168 1.00 0.00 +ATOM 345 N NE ARG A 47 -9.682 -12.651 12.039 1.00 0.00 +ATOM 346 C CZ ARG A 47 -9.857 -11.332 11.257 1.00 0.00 +ATOM 347 N NH1 ARG A 47 -9.777 -11.341 9.983 1.00 0.00 +ATOM 348 N NH2 ARG A 47 -10.333 -10.124 11.945 1.00 0.00 +ATOM 349 N N THR A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 350 C CA THR A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 351 C C THR A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 352 O O THR A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 353 C CB THR A 48 -15.012 -11.086 10.823 1.00 0.00 +ATOM 354 O OG1 THR A 48 -15.533 -10.531 12.045 1.00 0.00 +ATOM 355 C CG2 THR A 48 -15.524 -10.252 9.630 1.00 0.00 +ATOM 356 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 357 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 358 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 359 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 360 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 361 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 362 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 363 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 364 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 365 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 366 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 367 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 368 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 369 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 370 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 371 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 372 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 373 N N LYS A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 374 C CA LYS A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 375 C C LYS A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 376 O O LYS A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 377 C CB LYS A 51 -17.081 -2.073 4.915 1.00 0.00 +ATOM 378 C CG LYS A 51 -18.502 -2.579 4.537 1.00 0.00 +ATOM 379 C CD LYS A 51 -18.477 -4.094 4.280 1.00 0.00 +ATOM 380 C CE LYS A 51 -19.538 -4.777 5.166 1.00 0.00 +ATOM 381 N NZ LYS A 51 -18.939 -5.174 6.447 1.00 0.00 +ATOM 382 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 383 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 384 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 385 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 386 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 387 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 388 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 389 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 390 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 391 N N SER A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 392 C CA SER A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 393 C C SER A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 394 O O SER A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 395 C CB SER A 53 -23.339 -3.171 9.719 1.00 0.00 +ATOM 396 O OG SER A 53 -22.889 -2.375 10.829 1.00 0.00 +ATOM 397 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 398 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 399 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 400 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 401 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 402 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 403 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 404 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 405 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 406 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 407 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 408 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 409 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 410 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 411 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 412 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 413 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 414 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 415 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 416 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 417 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 418 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 419 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 420 N N LYS A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA LYS A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C LYS A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O LYS A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB LYS A 57 -27.167 0.127 15.264 1.00 0.00 +ATOM 425 C CG LYS A 57 -27.834 1.431 15.785 1.00 0.00 +ATOM 426 C CD LYS A 57 -27.226 2.657 15.087 1.00 0.00 +ATOM 427 C CE LYS A 57 -28.357 3.495 14.458 1.00 0.00 +ATOM 428 N NZ LYS A 57 -28.593 3.059 13.076 1.00 0.00 +ATOM 429 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 430 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 431 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 432 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 433 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 434 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 435 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 436 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 437 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 438 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 439 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 440 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 441 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 442 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 443 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 444 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 445 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 446 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 447 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 448 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 449 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 450 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 451 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 452 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 453 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 454 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 455 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 456 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 457 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 458 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 459 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 460 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 461 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 462 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 463 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 464 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 465 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 466 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 467 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 468 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 469 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 470 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 471 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 472 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 473 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 474 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 475 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 476 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 477 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 478 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 479 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 480 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 481 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 482 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 483 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 484 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 485 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 486 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 487 N N ALA A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 488 C CA ALA A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 489 C C ALA A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 490 O O ALA A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 491 C CB ALA A 65 -32.871 10.659 18.577 1.00 0.00 +ATOM 492 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 493 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 494 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 495 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 496 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 497 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 498 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 499 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 500 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 501 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 502 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 503 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 504 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 505 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 506 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 507 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 508 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 509 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 510 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 511 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 512 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 513 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 514 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 515 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 516 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 517 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 518 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 519 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 520 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 521 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 522 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 523 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 524 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 525 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 526 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 527 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 528 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 529 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 530 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 531 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 532 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 533 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 534 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 535 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 536 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 537 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 538 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 539 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 540 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 541 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 542 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 543 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 544 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 545 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 550 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 551 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 552 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 553 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 554 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 555 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 556 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 557 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 558 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 559 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 560 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 561 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 562 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 563 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 564 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 565 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 566 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 567 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 568 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 569 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 570 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 571 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 576 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 577 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 578 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 579 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 580 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 581 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 582 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 583 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 584 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 585 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 586 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 587 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 588 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 589 N N GLU A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 590 C CA GLU A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 591 C C GLU A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 592 O O GLU A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 593 C CB GLU A 80 -17.949 10.801 18.516 1.00 0.00 +ATOM 594 C CG GLU A 80 -18.476 11.896 17.564 1.00 0.00 +ATOM 595 C CD GLU A 80 -19.183 13.003 18.367 1.00 0.00 +ATOM 596 O OE1 GLU A 80 -20.355 12.872 18.668 1.00 0.00 +ATOM 597 O OE2 GLU A 80 -18.566 14.284 18.496 1.00 0.00 diff --git a/soup/screen/mmifs/denovo92_s20.cif b/soup/screen/mmifs/denovo92_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b6d4aaec3de7c6c133b7ef4484c2fc0ee5670117 --- /dev/null +++ b/soup/screen/mmifs/denovo92_s20.cif @@ -0,0 +1,567 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 10 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 11 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 12 N N GLU A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 13 C CA GLU A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 14 C C GLU A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 15 O O GLU A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 16 C CB GLU A 3 4.838 4.268 -4.294 1.00 0.00 +ATOM 17 C CG GLU A 3 3.481 3.599 -4.600 1.00 0.00 +ATOM 18 C CD GLU A 3 2.518 4.620 -5.232 1.00 0.00 +ATOM 19 O OE1 GLU A 3 1.858 5.348 -4.514 1.00 0.00 +ATOM 20 O OE2 GLU A 3 2.181 4.510 -6.615 1.00 0.00 +ATOM 21 N N VAL A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA VAL A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C VAL A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O VAL A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB VAL A 4 6.138 8.666 -5.729 1.00 0.00 +ATOM 26 C CG2 VAL A 4 7.008 7.451 -6.135 1.00 0.00 +ATOM 27 C CG1 VAL A 4 6.192 9.728 -6.846 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 40 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 41 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 42 N N PRO A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA PRO A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C PRO A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O PRO A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB PRO A 7 -1.579 5.258 -2.686 1.00 0.00 +ATOM 47 C CG PRO A 7 -2.456 4.281 -1.869 1.00 0.00 +ATOM 48 C CD PRO A 7 -2.440 4.750 -0.410 1.00 0.00 +ATOM 49 N N THR A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA THR A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C THR A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O THR A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB THR A 8 -0.648 0.552 -1.228 1.00 0.00 +ATOM 54 O OG1 THR A 8 -0.083 -0.091 -2.385 1.00 0.00 +ATOM 55 C CG2 THR A 8 0.421 1.456 -0.578 1.00 0.00 +ATOM 56 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 61 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 62 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 63 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 64 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 65 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 66 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 67 N N SER A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 68 C CA SER A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 69 C C SER A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 70 O O SER A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 71 C CB SER A 11 0.178 -1.982 6.399 1.00 0.00 +ATOM 72 O OG SER A 11 -0.879 -2.909 6.706 1.00 0.00 +ATOM 73 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 74 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 75 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 76 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 77 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 78 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 79 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 80 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 81 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 82 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 83 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 84 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 85 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 86 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 87 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 88 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 89 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 90 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 91 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 92 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 93 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 94 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 95 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 96 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 97 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 98 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 99 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 100 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 101 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 102 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 103 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 104 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 105 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 106 N N GLY A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 107 C CA GLY A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 108 C C GLY A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 109 O O GLY A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 110 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 111 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 112 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 113 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 114 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 115 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 116 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 117 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 118 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 119 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 120 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 121 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 122 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 123 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 124 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 125 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 126 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 127 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 128 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 129 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 130 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 131 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 132 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 133 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 134 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 135 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 136 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 137 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 138 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 139 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 140 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 141 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 142 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 143 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 144 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 145 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 146 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 147 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 148 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 149 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 150 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 151 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 152 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 153 N N PRO A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 154 C CA PRO A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 155 C C PRO A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 156 O O PRO A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 157 C CB PRO A 24 6.336 -11.627 12.921 1.00 0.00 +ATOM 158 C CG PRO A 24 7.605 -10.918 12.391 1.00 0.00 +ATOM 159 C CD PRO A 24 8.730 -11.957 12.337 1.00 0.00 +ATOM 160 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 161 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 162 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 163 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 164 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 165 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 166 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 167 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 168 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 169 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 170 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 171 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 172 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 173 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 174 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 175 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 176 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 177 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 178 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 179 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 180 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 181 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 182 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 183 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 184 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 185 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 186 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 187 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 188 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 189 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 190 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 191 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 192 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 193 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 194 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 195 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 196 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 197 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 198 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 199 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 200 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 201 N N THR A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 202 C CA THR A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 203 C C THR A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 204 O O THR A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 205 C CB THR A 30 1.461 -19.286 22.785 1.00 0.00 +ATOM 206 O OG1 THR A 30 2.577 -19.117 21.893 1.00 0.00 +ATOM 207 C CG2 THR A 30 0.702 -17.948 22.907 1.00 0.00 +ATOM 208 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 209 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 210 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 211 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 212 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 213 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 214 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 215 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 216 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 217 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 218 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 219 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 220 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 221 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 222 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 223 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 224 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 225 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 226 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 227 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 228 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 229 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 230 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 231 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 232 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 233 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 234 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 235 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 236 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 237 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 238 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 239 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 240 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 241 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 242 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 243 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 244 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 245 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 246 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 247 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 248 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 249 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 250 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 251 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 252 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 253 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 254 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 255 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 256 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 257 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 258 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 259 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 260 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 261 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 262 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 263 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 264 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 265 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 266 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 267 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 268 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 269 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 270 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 271 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 272 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 273 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 274 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 275 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 276 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 277 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 278 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 279 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 280 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 281 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 282 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 283 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 284 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 285 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 286 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 287 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 288 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 289 N N PRO A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 290 C CA PRO A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 291 C C PRO A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 292 O O PRO A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 293 C CB PRO A 43 -7.930 -23.084 20.973 1.00 0.00 +ATOM 294 C CG PRO A 43 -6.489 -23.390 21.443 1.00 0.00 +ATOM 295 C CD PRO A 43 -6.535 -23.625 22.957 1.00 0.00 +ATOM 296 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 297 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 298 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 299 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 300 N N GLU A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 301 C CA GLU A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 302 C C GLU A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 303 O O GLU A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 304 C CB GLU A 45 -12.047 -15.369 20.434 1.00 0.00 +ATOM 305 C CG GLU A 45 -11.226 -14.847 21.633 1.00 0.00 +ATOM 306 C CD GLU A 45 -10.037 -14.006 21.135 1.00 0.00 +ATOM 307 O OE1 GLU A 45 -8.999 -14.558 20.821 1.00 0.00 +ATOM 308 O OE2 GLU A 45 -10.047 -12.591 21.322 1.00 0.00 +ATOM 309 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 310 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 311 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 312 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 313 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 314 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 315 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 316 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 317 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 318 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 319 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 320 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 321 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 322 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 323 N N LYS A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 324 C CA LYS A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 325 C C LYS A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 326 O O LYS A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 327 C CB LYS A 48 -15.002 -11.134 10.790 1.00 0.00 +ATOM 328 C CG LYS A 48 -15.618 -9.886 11.483 1.00 0.00 +ATOM 329 C CD LYS A 48 -15.360 -9.936 12.997 1.00 0.00 +ATOM 330 C CE LYS A 48 -14.676 -8.626 13.439 1.00 0.00 +ATOM 331 N NZ LYS A 48 -13.216 -8.779 13.374 1.00 0.00 +ATOM 332 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 333 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 334 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 335 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 336 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 337 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 338 N N THR A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 339 C CA THR A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 340 C C THR A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 341 O O THR A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 342 C CB THR A 50 -16.408 -6.798 6.320 1.00 0.00 +ATOM 343 O OG1 THR A 50 -16.724 -7.161 7.676 1.00 0.00 +ATOM 344 C CG2 THR A 50 -17.531 -5.898 5.762 1.00 0.00 +ATOM 345 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 346 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 347 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 348 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 349 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 350 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 351 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 352 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 353 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 354 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 355 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 356 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 357 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 358 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 359 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 360 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 361 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 362 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 363 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 364 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 365 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 366 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 367 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 368 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 369 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 370 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 371 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 372 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 373 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 374 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 375 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 376 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 377 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 378 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 379 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 380 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 381 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 382 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 383 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 384 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 385 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 386 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 387 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 388 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 389 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 390 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 391 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 392 N N GLY A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 393 C CA GLY A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 394 C C GLY A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 395 O O GLY A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 396 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 397 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 398 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 399 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 400 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 401 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 402 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 403 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 404 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 405 N N VAL A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 406 C CA VAL A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 407 C C VAL A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 408 O O VAL A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 409 C CB VAL A 60 -33.436 6.596 15.213 1.00 0.00 +ATOM 410 C CG2 VAL A 60 -34.617 5.605 15.062 1.00 0.00 +ATOM 411 C CG1 VAL A 60 -33.948 8.035 15.001 1.00 0.00 +ATOM 412 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 413 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 414 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 415 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 416 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 417 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 418 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 419 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 420 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 421 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 422 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 423 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 424 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 425 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 426 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 427 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 428 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 429 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 430 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 431 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 432 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 433 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 434 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 435 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 436 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 437 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 438 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 439 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 440 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 441 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 442 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 443 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 444 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 445 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 446 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 447 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 448 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 449 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 450 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 451 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 452 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 453 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 454 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 455 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 456 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 457 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 458 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 459 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 460 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 461 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 462 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 463 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 464 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 465 N N THR A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 466 C CA THR A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 467 C C THR A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 468 O O THR A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 469 C CB THR A 69 -21.792 13.633 23.009 1.00 0.00 +ATOM 470 O OG1 THR A 69 -22.128 14.733 23.875 1.00 0.00 +ATOM 471 C CG2 THR A 69 -21.217 12.479 23.856 1.00 0.00 +ATOM 472 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 473 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 474 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 475 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 476 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 477 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 478 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 479 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 480 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 481 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 482 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 483 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 484 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 485 N N SER A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 486 C CA SER A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 487 C C SER A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 488 O O SER A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 489 C CB SER A 72 -26.641 9.736 20.975 1.00 0.00 +ATOM 490 O OG SER A 72 -25.684 8.931 21.688 1.00 0.00 +ATOM 491 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 492 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 493 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 494 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 495 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 496 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 497 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 498 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 499 N N ALA A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 500 C CA ALA A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 501 C C ALA A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 502 O O ALA A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 503 C CB ALA A 74 -29.373 8.086 16.270 1.00 0.00 +ATOM 504 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 505 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 506 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 507 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 508 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 509 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 510 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 511 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 512 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 513 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 514 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 515 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 516 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 517 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 518 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 519 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 520 N N ALA A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 521 C CA ALA A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 522 C C ALA A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 523 O O ALA A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 524 C CB ALA A 77 -25.473 13.057 12.742 1.00 0.00 +ATOM 525 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 526 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 527 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 528 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 529 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 530 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 531 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 532 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 533 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 534 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 535 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 536 N N ALA A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 537 C CA ALA A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 538 C C ALA A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 539 O O ALA A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 540 C CB ALA A 79 -22.472 9.428 16.630 1.00 0.00 +ATOM 541 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 542 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 543 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 544 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 545 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 546 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 547 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 548 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 549 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 550 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 551 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/screen/mmifs/denovo93_s20.cif b/soup/screen/mmifs/denovo93_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..817fbd96dbed91a91a06575802e244b210789d96 --- /dev/null +++ b/soup/screen/mmifs/denovo93_s20.cif @@ -0,0 +1,622 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N PRO A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA PRO A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C PRO A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O PRO A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB PRO A 2 2.182 4.229 0.404 1.00 0.00 +ATOM 11 C CG PRO A 2 2.052 3.049 1.395 1.00 0.00 +ATOM 12 C CD PRO A 2 3.420 2.841 2.053 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 25 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 26 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 27 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 32 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 33 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 34 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 35 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 36 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 41 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 42 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 43 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 48 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 49 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 50 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 51 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 52 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 53 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 54 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 55 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 56 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 57 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 58 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 59 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 60 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 61 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 62 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 63 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 64 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 65 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 66 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 67 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 68 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 69 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 70 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 71 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 72 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 73 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 74 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 75 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 76 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 77 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 78 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 79 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 80 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 85 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 86 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 87 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 88 N N ARG A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 89 C CA ARG A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 90 C C ARG A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 91 O O ARG A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 92 C CB ARG A 13 3.765 1.069 0.459 1.00 0.00 +ATOM 93 C CG ARG A 13 2.395 1.370 1.084 1.00 0.00 +ATOM 94 C CD ARG A 13 2.536 2.333 2.286 1.00 0.00 +ATOM 95 N NE ARG A 13 3.661 1.930 3.138 1.00 0.00 +ATOM 96 C CZ ARG A 13 4.777 2.975 2.928 1.00 0.00 +ATOM 97 N NH1 ARG A 13 5.396 3.447 3.942 1.00 0.00 +ATOM 98 N NH2 ARG A 13 5.279 3.259 1.577 1.00 0.00 +ATOM 99 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 100 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 101 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 102 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 103 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 104 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 105 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 106 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 107 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 108 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 109 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 110 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 111 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 112 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 113 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 114 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 115 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 116 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 117 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 118 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 119 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 120 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 121 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 122 N N GLU A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 123 C CA GLU A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 124 C C GLU A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 125 O O GLU A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 126 C CB GLU A 17 10.979 -1.407 7.718 1.00 0.00 +ATOM 127 C CG GLU A 17 11.008 -0.682 6.356 1.00 0.00 +ATOM 128 C CD GLU A 17 12.403 -0.082 6.104 1.00 0.00 +ATOM 129 O OE1 GLU A 17 12.676 1.015 6.556 1.00 0.00 +ATOM 130 O OE2 GLU A 17 13.251 -0.661 5.113 1.00 0.00 +ATOM 131 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 136 N N ASP A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 137 C CA ASP A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 138 C C ASP A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 139 O O ASP A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 140 C CB ASP A 19 16.181 -3.483 8.801 1.00 0.00 +ATOM 141 C CG ASP A 19 16.932 -2.718 9.847 1.00 0.00 +ATOM 142 O OD1 ASP A 19 17.255 -3.243 10.910 1.00 0.00 +ATOM 143 O OD2 ASP A 19 16.941 -1.267 9.797 1.00 0.00 +ATOM 144 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 145 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 146 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 147 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 148 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 149 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 150 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 151 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 152 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 153 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 154 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 155 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 156 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 157 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 158 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 159 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 160 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 161 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 162 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 163 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 164 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 165 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 166 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 167 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 168 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 169 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 170 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 171 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 172 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 173 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 174 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 175 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 176 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 177 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 178 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 179 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 180 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 181 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 182 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 183 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 184 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 185 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 186 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 187 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 188 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 189 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 190 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 191 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 192 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 193 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 194 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 195 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 196 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 197 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 198 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 199 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 200 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 201 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 202 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 203 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 204 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 205 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 206 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 207 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 208 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 209 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 210 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 211 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 212 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 213 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 214 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 215 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 216 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 217 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 218 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 219 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 220 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 221 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 222 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 223 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 224 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 225 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 226 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 227 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 228 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 229 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 230 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 231 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 232 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 233 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 234 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 235 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 236 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 237 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 238 N N GLU A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 239 C CA GLU A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 240 C C GLU A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 241 O O GLU A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 242 C CB GLU A 33 -5.758 -27.445 23.493 1.00 0.00 +ATOM 243 C CG GLU A 33 -7.155 -26.857 23.201 1.00 0.00 +ATOM 244 C CD GLU A 33 -7.406 -26.814 21.683 1.00 0.00 +ATOM 245 O OE1 GLU A 33 -7.005 -25.866 21.034 1.00 0.00 +ATOM 246 O OE2 GLU A 33 -8.346 -27.715 21.098 1.00 0.00 +ATOM 247 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 248 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 249 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 250 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 251 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 252 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 253 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 254 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 255 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 256 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 257 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 258 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 259 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 260 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 261 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 262 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 263 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 264 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 265 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 266 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 267 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 268 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 269 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 274 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 275 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 276 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 277 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 278 N N GLY A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 279 C CA GLY A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 280 C C GLY A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 281 O O GLY A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 282 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 283 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 284 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 285 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 286 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 287 N N THR A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 288 C CA THR A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 289 C C THR A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 290 O O THR A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 291 C CB THR A 40 -1.611 -24.158 23.638 1.00 0.00 +ATOM 292 O OG1 THR A 40 -1.940 -23.048 24.492 1.00 0.00 +ATOM 293 C CG2 THR A 40 -1.461 -25.431 24.496 1.00 0.00 +ATOM 294 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 299 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 300 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 301 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 302 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 303 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 304 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 305 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 306 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 307 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 308 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 309 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 310 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 311 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 312 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 313 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 314 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 315 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 316 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 317 N N ALA A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 318 C CA ALA A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 319 C C ALA A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 320 O O ALA A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 321 C CB ALA A 44 -8.346 -17.317 22.606 1.00 0.00 +ATOM 322 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 323 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 324 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 325 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 326 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 327 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 328 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 329 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 334 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 335 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 336 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 337 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 338 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 339 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 340 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 341 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 342 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 343 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 344 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 345 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 346 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 347 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 348 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 349 N N SER A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 350 C CA SER A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 351 C C SER A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 352 O O SER A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 353 C CB SER A 49 -11.363 -8.564 7.866 1.00 0.00 +ATOM 354 O OG SER A 49 -11.257 -9.917 7.388 1.00 0.00 +ATOM 355 N N GLU A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 356 C CA GLU A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 357 C C GLU A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 358 O O GLU A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 359 C CB GLU A 50 -16.438 -6.758 6.308 1.00 0.00 +ATOM 360 C CG GLU A 50 -16.688 -7.474 7.652 1.00 0.00 +ATOM 361 C CD GLU A 50 -16.918 -6.440 8.769 1.00 0.00 +ATOM 362 O OE1 GLU A 50 -15.962 -5.954 9.345 1.00 0.00 +ATOM 363 O OE2 GLU A 50 -18.224 -6.278 9.322 1.00 0.00 +ATOM 364 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 365 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 366 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 367 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 368 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 369 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 370 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 371 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 372 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 373 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 374 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 375 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 376 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 377 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 378 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 379 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 380 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 385 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 386 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 387 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 388 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 389 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 390 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 391 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 392 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 393 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 394 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 395 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 396 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 397 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 398 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 399 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 400 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 401 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 402 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 403 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 404 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 405 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 406 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 407 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 408 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 409 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 410 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 411 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 412 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 413 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 414 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 415 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 416 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 417 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 418 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 419 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 420 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 421 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 422 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 423 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 424 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 425 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 426 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 427 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 428 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 429 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 430 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 431 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 432 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 433 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 434 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 435 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 436 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 437 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 438 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 439 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 440 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 441 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 442 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 443 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 444 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 445 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 446 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 447 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 452 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 453 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 454 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 459 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 460 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 461 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 462 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 463 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 464 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 465 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 466 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 467 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 468 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 469 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 470 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 471 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 472 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 473 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 474 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 475 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 476 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 477 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 478 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 479 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 480 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 481 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 482 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 483 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 484 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 485 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 486 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 487 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 488 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 489 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 490 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 491 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 492 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 493 N N ARG A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 494 C CA ARG A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 495 C C ARG A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 496 O O ARG A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 497 C CB ARG A 66 -28.188 9.826 19.378 1.00 0.00 +ATOM 498 C CG ARG A 66 -29.204 9.727 18.232 1.00 0.00 +ATOM 499 C CD ARG A 66 -28.724 10.527 16.998 1.00 0.00 +ATOM 500 N NE ARG A 66 -28.200 11.836 17.407 1.00 0.00 +ATOM 501 C CZ ARG A 66 -26.668 11.780 17.227 1.00 0.00 +ATOM 502 N NH1 ARG A 66 -26.063 12.758 16.671 1.00 0.00 +ATOM 503 N NH2 ARG A 66 -25.886 10.725 17.886 1.00 0.00 +ATOM 504 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 505 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 506 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 507 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 508 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 509 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 510 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 511 N N ALA A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 512 C CA ALA A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 513 C C ALA A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 514 O O ALA A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 515 C CB ALA A 68 -26.562 16.371 23.534 1.00 0.00 +ATOM 516 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 517 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 518 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 519 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 520 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 521 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 522 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 523 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 524 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 525 N N THR A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 526 C CA THR A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 527 C C THR A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 528 O O THR A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 529 C CB THR A 70 -23.647 10.823 26.407 1.00 0.00 +ATOM 530 O OG1 THR A 70 -23.358 12.181 26.787 1.00 0.00 +ATOM 531 C CG2 THR A 70 -24.709 10.245 27.365 1.00 0.00 +ATOM 532 N N LYS A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 533 C CA LYS A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 534 C C LYS A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 535 O O LYS A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 536 C CB LYS A 71 -28.363 11.457 26.330 1.00 0.00 +ATOM 537 C CG LYS A 71 -28.088 12.723 25.471 1.00 0.00 +ATOM 538 C CD LYS A 71 -26.581 13.014 25.417 1.00 0.00 +ATOM 539 C CE LYS A 71 -26.136 13.118 23.944 1.00 0.00 +ATOM 540 N NZ LYS A 71 -25.709 11.800 23.457 1.00 0.00 +ATOM 541 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 542 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 543 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 544 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 545 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 546 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 547 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 548 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 549 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 550 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 551 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 552 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 553 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 554 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 555 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 556 N N VAL A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 557 C CA VAL A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 558 C C VAL A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 559 O O VAL A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 560 C CB VAL A 74 -29.464 8.039 16.242 1.00 0.00 +ATOM 561 C CG2 VAL A 74 -29.038 9.302 17.031 1.00 0.00 +ATOM 562 C CG1 VAL A 74 -29.080 8.210 14.759 1.00 0.00 +ATOM 563 N N ARG A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 564 C CA ARG A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 565 C C ARG A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 566 O O ARG A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 567 C CB ARG A 75 -26.350 4.137 13.760 1.00 0.00 +ATOM 568 C CG ARG A 75 -27.774 3.567 13.835 1.00 0.00 +ATOM 569 C CD ARG A 75 -28.454 3.596 12.446 1.00 0.00 +ATOM 570 N NE ARG A 75 -28.210 4.882 11.781 1.00 0.00 +ATOM 571 C CZ ARG A 75 -27.216 4.609 10.632 1.00 0.00 +ATOM 572 N NH1 ARG A 75 -27.430 5.120 9.481 1.00 0.00 +ATOM 573 N NH2 ARG A 75 -25.926 3.963 10.909 1.00 0.00 +ATOM 574 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 575 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 576 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 577 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 578 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 579 N N VAL A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 580 C CA VAL A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 581 C C VAL A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 582 O O VAL A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 583 C CB VAL A 77 -25.478 13.129 12.662 1.00 0.00 +ATOM 584 C CG2 VAL A 77 -26.472 12.416 13.613 1.00 0.00 +ATOM 585 C CG1 VAL A 77 -24.579 14.076 13.482 1.00 0.00 +ATOM 586 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 587 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 588 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 589 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 590 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 591 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 592 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 593 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 594 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 595 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 596 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 597 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 598 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 599 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 600 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 601 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 602 N N ALA A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 603 C CA ALA A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 604 C C ALA A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 605 O O ALA A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 606 C CB ALA A 80 -18.016 10.862 18.507 1.00 0.00 diff --git a/soup/screen/mmifs/denovo94_s20.cif b/soup/screen/mmifs/denovo94_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..caa53bfe4f355f42d7827b35645b65231c2b648b --- /dev/null +++ b/soup/screen/mmifs/denovo94_s20.cif @@ -0,0 +1,592 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N THR A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA THR A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C THR A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O THR A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB THR A 2 2.114 4.290 0.387 1.00 0.00 +ATOM 17 O OG1 THR A 2 2.533 3.289 1.333 1.00 0.00 +ATOM 18 C CG2 THR A 2 3.140 5.443 0.381 1.00 0.00 +ATOM 19 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 24 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 25 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 26 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 27 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 28 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 29 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 34 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 35 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 36 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 41 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 42 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 47 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 48 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 49 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 50 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 51 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 52 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 53 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 54 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 55 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 56 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 57 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 62 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 63 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 64 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 65 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 66 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 67 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 68 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 69 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 70 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 71 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 72 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 73 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 74 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 75 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 76 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 77 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 78 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 79 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 80 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 81 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 82 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 83 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 84 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 85 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 86 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 87 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 88 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 89 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 90 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 91 N N PRO A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 92 C CA PRO A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 93 C C PRO A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 94 O O PRO A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 95 C CB PRO A 14 6.692 -0.871 4.755 1.00 0.00 +ATOM 96 C CG PRO A 14 6.129 -1.977 3.831 1.00 0.00 +ATOM 97 C CD PRO A 14 5.143 -1.316 2.862 1.00 0.00 +ATOM 98 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 99 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 100 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 101 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 102 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 103 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 104 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 105 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 106 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 107 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 108 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 109 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 110 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 111 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 112 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 113 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 114 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 115 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 116 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 117 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 118 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 119 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 120 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 121 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 122 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 123 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 124 N N ARG A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 125 C CA ARG A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 126 C C ARG A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 127 O O ARG A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 128 C CB ARG A 19 16.160 -3.512 8.774 1.00 0.00 +ATOM 129 C CG ARG A 19 16.495 -2.122 9.334 1.00 0.00 +ATOM 130 C CD ARG A 19 17.528 -2.223 10.482 1.00 0.00 +ATOM 131 N NE ARG A 19 17.177 -3.320 11.393 1.00 0.00 +ATOM 132 C CZ ARG A 19 18.210 -4.442 11.159 1.00 0.00 +ATOM 133 N NH1 ARG A 19 18.742 -5.027 12.163 1.00 0.00 +ATOM 134 N NH2 ARG A 19 18.415 -4.989 9.811 1.00 0.00 +ATOM 135 N N THR A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA THR A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C THR A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O THR A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB THR A 20 15.927 -5.603 13.593 1.00 0.00 +ATOM 140 O OG1 THR A 20 15.979 -4.168 13.692 1.00 0.00 +ATOM 141 C CG2 THR A 20 15.781 -6.204 15.006 1.00 0.00 +ATOM 142 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 143 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 144 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 145 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 146 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 147 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 148 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 149 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 150 N N LYS A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA LYS A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C LYS A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O LYS A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB LYS A 22 10.773 -10.154 12.799 1.00 0.00 +ATOM 155 C CG LYS A 22 10.360 -10.640 14.216 1.00 0.00 +ATOM 156 C CD LYS A 22 8.911 -10.229 14.520 1.00 0.00 +ATOM 157 C CE LYS A 22 8.103 -11.478 14.927 1.00 0.00 +ATOM 158 N NZ LYS A 22 7.485 -12.082 13.740 1.00 0.00 +ATOM 159 N N SER A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA SER A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C SER A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O SER A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB SER A 23 7.024 -6.171 13.762 1.00 0.00 +ATOM 164 O OG SER A 23 7.543 -6.200 12.420 1.00 0.00 +ATOM 165 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 170 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 171 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 172 N N LYS A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 173 C CA LYS A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 174 C C LYS A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 175 O O LYS A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 176 C CB LYS A 25 4.007 -12.792 18.357 1.00 0.00 +ATOM 177 C CG LYS A 25 2.764 -13.341 17.602 1.00 0.00 +ATOM 178 C CD LYS A 25 2.435 -12.447 16.397 1.00 0.00 +ATOM 179 C CE LYS A 25 2.370 -13.316 15.123 1.00 0.00 +ATOM 180 N NZ LYS A 25 3.692 -13.367 14.486 1.00 0.00 +ATOM 181 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 186 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 187 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 188 N N THR A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA THR A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C THR A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O THR A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB THR A 27 4.750 -18.600 20.836 1.00 0.00 +ATOM 193 O OG1 THR A 27 4.063 -18.091 19.677 1.00 0.00 +ATOM 194 C CG2 THR A 27 4.022 -19.863 21.342 1.00 0.00 +ATOM 195 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 196 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 197 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 198 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 199 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 200 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 201 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 202 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 203 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 204 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 205 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 206 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 207 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 208 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 209 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 210 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 211 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 212 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 217 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 218 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 219 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 220 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 221 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 222 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 223 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 224 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 225 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 226 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 227 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 228 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 229 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 230 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 231 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 232 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 237 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 238 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 239 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 244 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 245 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 246 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 247 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 248 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 249 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 250 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 251 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 252 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 253 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 254 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 255 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 256 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 257 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 258 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 259 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 260 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 261 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 262 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 263 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 264 N N ALA A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA ALA A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C ALA A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O ALA A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB ALA A 37 -4.864 -27.494 13.654 1.00 0.00 +ATOM 269 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 270 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 271 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 272 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 273 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 274 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 275 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 276 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 281 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 282 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 283 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 284 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 285 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 290 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 291 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 292 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 293 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 294 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 295 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 296 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 297 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 302 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 303 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 308 N N ARG A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 309 C CA ARG A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 310 C C ARG A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 311 O O ARG A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 312 C CB ARG A 44 -8.359 -17.302 22.668 1.00 0.00 +ATOM 313 C CG ARG A 44 -7.077 -17.212 21.828 1.00 0.00 +ATOM 314 C CD ARG A 44 -7.225 -16.158 20.706 1.00 0.00 +ATOM 315 N NE ARG A 44 -8.530 -16.290 20.046 1.00 0.00 +ATOM 316 C CZ ARG A 44 -9.378 -15.077 20.484 1.00 0.00 +ATOM 317 N NH1 ARG A 44 -10.052 -14.432 19.612 1.00 0.00 +ATOM 318 N NH2 ARG A 44 -9.590 -14.802 21.912 1.00 0.00 +ATOM 319 N N LYS A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 320 C CA LYS A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 321 C C LYS A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 322 O O LYS A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 323 C CB LYS A 45 -12.082 -15.440 20.466 1.00 0.00 +ATOM 324 C CG LYS A 45 -11.222 -14.169 20.716 1.00 0.00 +ATOM 325 C CD LYS A 45 -10.051 -14.494 21.656 1.00 0.00 +ATOM 326 C CE LYS A 45 -8.730 -14.061 20.988 1.00 0.00 +ATOM 327 N NZ LYS A 45 -8.173 -15.176 20.213 1.00 0.00 +ATOM 328 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 333 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 334 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 335 N N PRO A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 336 C CA PRO A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 337 C C PRO A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 338 O O PRO A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 339 C CB PRO A 47 -10.877 -11.676 14.338 1.00 0.00 +ATOM 340 C CG PRO A 47 -9.670 -12.583 14.677 1.00 0.00 +ATOM 341 C CD PRO A 47 -8.640 -12.427 13.554 1.00 0.00 +ATOM 342 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 343 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 344 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 345 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 346 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 347 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 348 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 349 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 350 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 351 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 352 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 353 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 354 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 355 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 356 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 357 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 358 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 359 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 360 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 361 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 362 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 363 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 364 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 365 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 366 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 367 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 368 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 369 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 370 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 371 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 372 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 373 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 374 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 379 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 380 N N GLY A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA GLY A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C GLY A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O GLY A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 N N ASP A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 385 C CA ASP A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 386 C C ASP A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 387 O O ASP A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 388 C CB ASP A 54 -24.038 -1.017 4.283 1.00 0.00 +ATOM 389 C CG ASP A 54 -25.040 -2.093 4.569 1.00 0.00 +ATOM 390 O OD1 ASP A 54 -24.708 -3.145 5.111 1.00 0.00 +ATOM 391 O OD2 ASP A 54 -26.311 -2.085 3.867 1.00 0.00 +ATOM 392 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 393 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 394 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 395 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 396 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 397 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 398 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 399 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 400 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 401 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 402 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 403 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 404 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 405 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 406 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 407 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 408 N N SER A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 409 C CA SER A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 410 C C SER A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 411 O O SER A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 412 C CB SER A 58 -31.832 -0.506 14.231 1.00 0.00 +ATOM 413 O OG SER A 58 -31.151 -1.078 15.362 1.00 0.00 +ATOM 414 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 415 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 416 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 417 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 418 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 419 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 420 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 421 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 422 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 423 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 424 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 425 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 426 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 427 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 428 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 429 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 430 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 431 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 432 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 433 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 434 N N THR A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 435 C CA THR A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 436 C C THR A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 437 O O THR A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 438 C CB THR A 62 -38.733 11.005 16.157 1.00 0.00 +ATOM 439 O OG1 THR A 62 -38.746 10.850 17.589 1.00 0.00 +ATOM 440 C CG2 THR A 62 -39.274 12.403 15.794 1.00 0.00 +ATOM 441 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 442 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 443 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 444 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 445 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 446 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 447 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 448 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 449 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 450 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 451 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 452 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 453 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 454 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 455 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 456 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 457 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 458 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 459 N N PRO A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 460 C CA PRO A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 461 C C PRO A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 462 O O PRO A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 463 C CB PRO A 65 -32.882 10.668 18.570 1.00 0.00 +ATOM 464 C CG PRO A 65 -33.520 11.082 17.222 1.00 0.00 +ATOM 465 C CD PRO A 65 -32.932 10.179 16.133 1.00 0.00 +ATOM 466 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 471 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 472 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 473 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 474 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 475 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 476 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 477 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 478 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 479 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 480 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 481 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 482 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 483 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 484 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 485 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 486 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 487 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 488 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 489 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 490 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 491 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 492 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 493 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 494 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 495 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 496 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 497 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 498 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 499 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 500 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 501 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 502 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 503 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 504 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 505 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 506 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 507 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 508 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 509 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 510 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 511 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 512 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 513 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 514 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 515 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 516 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 517 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 518 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 519 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 520 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 521 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 522 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 523 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 524 N N GLU A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 525 C CA GLU A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 526 C C GLU A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 527 O O GLU A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 528 C CB GLU A 74 -29.428 8.045 16.211 1.00 0.00 +ATOM 529 C CG GLU A 74 -29.339 9.258 17.162 1.00 0.00 +ATOM 530 C CD GLU A 74 -27.885 9.755 17.251 1.00 0.00 +ATOM 531 O OE1 GLU A 74 -27.118 9.234 18.041 1.00 0.00 +ATOM 532 O OE2 GLU A 74 -27.523 10.994 16.641 1.00 0.00 +ATOM 533 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 534 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 535 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 536 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 537 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 538 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 539 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 540 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 541 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 542 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 543 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 544 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 545 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 546 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 547 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 548 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 549 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 550 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 551 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 552 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 553 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 554 N N THR A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 555 C CA THR A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 556 C C THR A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 557 O O THR A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 558 C CB THR A 78 -20.035 13.461 12.636 1.00 0.00 +ATOM 559 O OG1 THR A 78 -20.740 14.701 12.441 1.00 0.00 +ATOM 560 C CG2 THR A 78 -18.942 13.662 13.706 1.00 0.00 +ATOM 561 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 566 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 567 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 568 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 569 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 570 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 571 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 572 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 573 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 574 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 575 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 576 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo95_s20.cif b/soup/screen/mmifs/denovo95_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..f6be9031087891436ff2940368468353e97ac363 --- /dev/null +++ b/soup/screen/mmifs/denovo95_s20.cif @@ -0,0 +1,594 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 13 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 14 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 19 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 20 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 21 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 22 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 23 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 24 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 25 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 26 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 27 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 28 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 33 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 34 N N SER A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA SER A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C SER A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O SER A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB SER A 6 -0.354 4.427 -7.308 1.00 0.00 +ATOM 39 O OG SER A 6 0.822 3.598 -7.320 1.00 0.00 +ATOM 40 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 45 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 46 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 47 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 48 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 49 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 50 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 51 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 52 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 53 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 54 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 55 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 56 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 57 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 58 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 59 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 60 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 61 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 62 N N THR A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 63 C CA THR A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 64 C C THR A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 65 O O THR A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 66 C CB THR A 10 -4.718 -2.664 3.797 1.00 0.00 +ATOM 67 O OG1 THR A 10 -4.892 -2.696 2.368 1.00 0.00 +ATOM 68 C CG2 THR A 10 -4.127 -4.010 4.266 1.00 0.00 +ATOM 69 N N ASP A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA ASP A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C ASP A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O ASP A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB ASP A 11 0.171 -2.023 6.430 1.00 0.00 +ATOM 74 C CG ASP A 11 -0.686 -3.243 6.566 1.00 0.00 +ATOM 75 O OD1 ASP A 11 -1.912 -3.158 6.610 1.00 0.00 +ATOM 76 O OD2 ASP A 11 -0.093 -4.480 7.040 1.00 0.00 +ATOM 77 N N GLU A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 78 C CA GLU A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 79 C C GLU A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 80 O O GLU A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 81 C CB GLU A 12 1.350 -3.428 1.623 1.00 0.00 +ATOM 82 C CG GLU A 12 0.073 -2.561 1.676 1.00 0.00 +ATOM 83 C CD GLU A 12 -1.022 -3.175 0.785 1.00 0.00 +ATOM 84 O OE1 GLU A 12 -1.044 -2.917 -0.404 1.00 0.00 +ATOM 85 O OE2 GLU A 12 -2.161 -3.789 1.389 1.00 0.00 +ATOM 86 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 87 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 88 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 89 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 90 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 91 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 92 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 93 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 94 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 95 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 100 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 101 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 102 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 103 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 104 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 105 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 106 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 107 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 108 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 109 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 110 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 111 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 112 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 113 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 118 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 119 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 120 N N SER A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 121 C CA SER A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 122 C C SER A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 123 O O SER A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 124 C CB SER A 18 13.366 -1.394 13.001 1.00 0.00 +ATOM 125 O OG SER A 18 12.254 -2.299 13.118 1.00 0.00 +ATOM 126 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 127 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 128 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 129 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 130 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 131 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 132 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 133 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 134 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 135 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 136 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 137 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 138 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 139 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 140 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 141 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 142 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 143 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 144 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 145 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 146 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 147 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 148 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 149 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 150 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 151 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 152 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 153 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 154 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 155 N N GLY A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 156 C CA GLY A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 157 C C GLY A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 158 O O GLY A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 159 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 160 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 161 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 162 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 163 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 164 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 165 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 166 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 167 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 168 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 169 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 170 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 171 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 172 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 173 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 174 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 175 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 176 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 177 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 178 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 179 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 184 N N PRO A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 185 C CA PRO A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 186 C C PRO A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 187 O O PRO A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 188 C CB PRO A 27 4.728 -18.621 20.748 1.00 0.00 +ATOM 189 C CG PRO A 27 4.263 -17.588 19.695 1.00 0.00 +ATOM 190 C CD PRO A 27 3.233 -18.276 18.793 1.00 0.00 +ATOM 191 N N GLU A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 192 C CA GLU A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 193 C C GLU A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 194 O O GLU A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 195 C CB GLU A 28 6.915 -23.162 20.056 1.00 0.00 +ATOM 196 C CG GLU A 28 7.770 -22.278 20.989 1.00 0.00 +ATOM 197 C CD GLU A 28 7.283 -22.416 22.443 1.00 0.00 +ATOM 198 O OE1 GLU A 28 6.360 -21.727 22.837 1.00 0.00 +ATOM 199 O OE2 GLU A 28 8.087 -23.116 23.392 1.00 0.00 +ATOM 200 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 205 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 206 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 207 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 208 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 209 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 210 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 211 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 212 N N GLU A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 213 C CA GLU A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 214 C C GLU A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 215 O O GLU A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 216 C CB GLU A 31 -2.557 -19.754 19.279 1.00 0.00 +ATOM 217 C CG GLU A 31 -1.187 -20.361 18.910 1.00 0.00 +ATOM 218 C CD GLU A 31 -1.301 -21.890 18.781 1.00 0.00 +ATOM 219 O OE1 GLU A 31 -1.204 -22.587 19.775 1.00 0.00 +ATOM 220 O OE2 GLU A 31 -1.221 -22.497 17.491 1.00 0.00 +ATOM 221 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 222 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 223 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 224 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 225 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 226 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 227 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 228 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 229 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 230 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 231 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 232 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 233 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 234 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 235 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 236 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 237 N N PRO A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 238 C CA PRO A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 239 C C PRO A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 240 O O PRO A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 241 C CB PRO A 34 -0.634 -25.828 20.446 1.00 0.00 +ATOM 242 C CG PRO A 34 -0.584 -25.058 21.787 1.00 0.00 +ATOM 243 C CD PRO A 34 -1.878 -25.364 22.548 1.00 0.00 +ATOM 244 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 249 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 250 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 251 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 252 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 253 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 254 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 255 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 256 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 257 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 258 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 259 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 260 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 261 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 262 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 263 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 264 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 265 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 266 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 267 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 268 N N THR A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA THR A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C THR A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O THR A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB THR A 39 0.365 -25.951 19.664 1.00 0.00 +ATOM 273 O OG1 THR A 39 0.186 -24.757 18.881 1.00 0.00 +ATOM 274 C CG2 THR A 39 1.174 -25.610 20.933 1.00 0.00 +ATOM 275 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 276 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 277 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 278 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 279 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 280 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 281 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 282 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 283 N N ARG A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 284 C CA ARG A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 285 C C ARG A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 286 O O ARG A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 287 C CB ARG A 41 -3.128 -19.669 23.314 1.00 0.00 +ATOM 288 C CG ARG A 41 -1.693 -20.203 23.194 1.00 0.00 +ATOM 289 C CD ARG A 41 -0.761 -19.515 24.219 1.00 0.00 +ATOM 290 N NE ARG A 41 -1.009 -18.069 24.249 1.00 0.00 +ATOM 291 C CZ ARG A 41 -1.721 -17.764 25.583 1.00 0.00 +ATOM 292 N NH1 ARG A 41 -1.343 -16.767 26.286 1.00 0.00 +ATOM 293 N NH2 ARG A 41 -2.962 -18.469 25.935 1.00 0.00 +ATOM 294 N N LYS A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 295 C CA LYS A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 296 C C LYS A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 297 O O LYS A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 298 C CB LYS A 42 -3.739 -20.632 18.373 1.00 0.00 +ATOM 299 C CG LYS A 42 -3.775 -22.184 18.461 1.00 0.00 +ATOM 300 C CD LYS A 42 -5.224 -22.688 18.396 1.00 0.00 +ATOM 301 C CE LYS A 42 -5.349 -23.729 17.265 1.00 0.00 +ATOM 302 N NZ LYS A 42 -5.723 -23.061 16.011 1.00 0.00 +ATOM 303 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 304 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 305 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 306 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 307 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 308 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 309 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 310 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 311 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 312 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 313 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 314 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 315 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 316 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 317 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 318 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 319 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 320 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 321 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 322 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 323 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 324 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 325 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 326 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 327 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 328 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 329 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 330 N N ASP A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 331 C CA ASP A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 332 C C ASP A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 333 O O ASP A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 334 C CB ASP A 47 -10.866 -11.627 14.339 1.00 0.00 +ATOM 335 C CG ASP A 47 -9.645 -12.132 13.633 1.00 0.00 +ATOM 336 O OD1 ASP A 47 -9.132 -13.206 13.937 1.00 0.00 +ATOM 337 O OD2 ASP A 47 -8.828 -11.202 12.873 1.00 0.00 +ATOM 338 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 339 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 340 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 341 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 342 N N PRO A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA PRO A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C PRO A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O PRO A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB PRO A 49 -11.370 -8.616 7.856 1.00 0.00 +ATOM 347 C CG PRO A 49 -11.111 -10.126 8.071 1.00 0.00 +ATOM 348 C CD PRO A 49 -10.984 -10.777 6.689 1.00 0.00 +ATOM 349 N N VAL A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 350 C CA VAL A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 351 C C VAL A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 352 O O VAL A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 353 C CB VAL A 50 -16.415 -6.800 6.304 1.00 0.00 +ATOM 354 C CG2 VAL A 50 -16.793 -7.179 7.757 1.00 0.00 +ATOM 355 C CG1 VAL A 50 -17.519 -5.905 5.705 1.00 0.00 +ATOM 356 N N PRO A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 357 C CA PRO A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 358 C C PRO A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 359 O O PRO A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 360 C CB PRO A 51 -17.207 -2.157 4.921 1.00 0.00 +ATOM 361 C CG PRO A 51 -17.484 -3.416 4.065 1.00 0.00 +ATOM 362 C CD PRO A 51 -18.999 -3.509 3.852 1.00 0.00 +ATOM 363 N N GLY A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 364 C CA GLY A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 365 C C GLY A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 366 O O GLY A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 367 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 368 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 369 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 370 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 371 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 372 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 373 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 374 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 375 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 376 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 377 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 378 N N ARG A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 379 C CA ARG A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 380 C C ARG A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 381 O O ARG A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 382 C CB ARG A 54 -24.013 -0.981 4.278 1.00 0.00 +ATOM 383 C CG ARG A 54 -24.268 -2.494 4.338 1.00 0.00 +ATOM 384 C CD ARG A 54 -25.753 -2.792 4.655 1.00 0.00 +ATOM 385 N NE ARG A 54 -26.232 -1.920 5.735 1.00 0.00 +ATOM 386 C CZ ARG A 54 -27.190 -0.896 5.091 1.00 0.00 +ATOM 387 N NH1 ARG A 54 -28.306 -0.637 5.655 1.00 0.00 +ATOM 388 N NH2 ARG A 54 -26.733 -0.061 3.971 1.00 0.00 +ATOM 389 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 390 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 391 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 392 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 393 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 394 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 395 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 396 N N ASP A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 397 C CA ASP A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 398 C C ASP A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 399 O O ASP A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 400 C CB ASP A 56 -25.499 3.722 12.558 1.00 0.00 +ATOM 401 C CG ASP A 56 -26.972 3.885 12.347 1.00 0.00 +ATOM 402 O OD1 ASP A 56 -27.466 3.817 11.224 1.00 0.00 +ATOM 403 O OD2 ASP A 56 -27.774 4.511 13.383 1.00 0.00 +ATOM 404 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 405 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 406 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 407 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 408 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 409 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 410 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 411 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 412 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 413 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 414 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 415 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 416 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 417 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 418 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 419 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 420 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 421 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 422 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 427 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 428 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 429 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 430 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 431 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 432 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 433 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 434 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 435 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 440 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 441 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 442 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 443 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 444 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 445 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 446 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 451 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 452 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 453 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 458 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 459 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 460 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 461 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 462 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 463 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 464 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 465 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 466 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 467 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 468 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 469 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 470 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 471 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 472 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 473 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 474 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 475 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 476 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 477 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 478 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 479 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 480 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 481 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 482 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 483 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 484 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 485 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 486 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 487 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 488 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 489 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 490 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 491 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 492 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 493 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 494 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 495 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 496 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 497 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 498 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 499 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 500 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 501 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 502 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 503 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 504 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 505 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 506 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 507 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 508 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 509 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 510 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 511 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 512 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 513 N N LYS A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 514 C CA LYS A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 515 C C LYS A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 516 O O LYS A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 517 C CB LYS A 73 -30.683 6.789 21.481 1.00 0.00 +ATOM 518 C CG LYS A 73 -31.628 7.927 21.004 1.00 0.00 +ATOM 519 C CD LYS A 73 -31.914 7.789 19.502 1.00 0.00 +ATOM 520 C CE LYS A 73 -33.440 7.762 19.276 1.00 0.00 +ATOM 521 N NZ LYS A 73 -33.925 6.376 19.305 1.00 0.00 +ATOM 522 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 523 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 524 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 525 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 526 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 527 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 528 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 529 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 530 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 531 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 532 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 533 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 534 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 535 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 536 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 537 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 538 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 539 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 540 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 541 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 542 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 543 N N PRO A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 544 C CA PRO A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 545 C C PRO A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 546 O O PRO A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 547 C CB PRO A 77 -25.486 13.051 12.737 1.00 0.00 +ATOM 548 C CG PRO A 77 -26.771 12.289 13.139 1.00 0.00 +ATOM 549 C CD PRO A 77 -26.749 12.113 14.662 1.00 0.00 +ATOM 550 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 551 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 552 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 553 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 554 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 555 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 556 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 557 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 558 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 559 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 560 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 561 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 562 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 563 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 564 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 565 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 566 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 567 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 568 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 569 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 570 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 575 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 576 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 577 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 578 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo96_s20.cif b/soup/screen/mmifs/denovo96_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..317d57abadcaa692ed1fe8b927e4f0dafad7df4a --- /dev/null +++ b/soup/screen/mmifs/denovo96_s20.cif @@ -0,0 +1,593 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ASP A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ASP A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ASP A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ASP A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ASP A 1 2.034 -0.770 -1.266 1.00 0.00 +ATOM 6 C CG ASP A 1 1.428 -0.236 -2.527 1.00 0.00 +ATOM 7 O OD1 ASP A 1 0.219 -0.309 -2.732 1.00 0.00 +ATOM 8 O OD2 ASP A 1 2.280 0.008 -3.677 1.00 0.00 +ATOM 9 N N GLY A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 10 C CA GLY A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 11 C C GLY A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 12 O O GLY A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 13 N N VAL A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA VAL A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C VAL A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O VAL A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB VAL A 3 4.835 4.233 -4.261 1.00 0.00 +ATOM 18 C CG2 VAL A 3 3.423 3.868 -4.783 1.00 0.00 +ATOM 19 C CG1 VAL A 3 5.674 4.808 -5.420 1.00 0.00 +ATOM 20 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 25 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 30 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 31 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 32 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 33 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 34 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 35 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 36 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 37 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 38 N N SER A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 39 C CA SER A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 40 C C SER A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 41 O O SER A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 42 C CB SER A 7 -1.548 5.262 -2.644 1.00 0.00 +ATOM 43 O OG SER A 7 -2.642 5.268 -3.578 1.00 0.00 +ATOM 44 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 45 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 46 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 47 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 48 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 49 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 50 N N ARG A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 51 C CA ARG A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 52 C C ARG A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 53 O O ARG A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 54 C CB ARG A 9 -4.869 1.454 1.501 1.00 0.00 +ATOM 55 C CG ARG A 9 -5.020 0.963 0.054 1.00 0.00 +ATOM 56 C CD ARG A 9 -5.334 -0.552 0.015 1.00 0.00 +ATOM 57 N NE ARG A 9 -4.472 -1.280 0.954 1.00 0.00 +ATOM 58 C CZ ARG A 9 -5.368 -1.727 2.128 1.00 0.00 +ATOM 59 N NH1 ARG A 9 -5.272 -2.920 2.574 1.00 0.00 +ATOM 60 N NH2 ARG A 9 -6.156 -0.736 2.874 1.00 0.00 +ATOM 61 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 62 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 63 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 64 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 65 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 66 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 67 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 68 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 69 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 70 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 71 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 72 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 73 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 74 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 75 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 76 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 77 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 78 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 79 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 80 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 81 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 82 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 83 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 84 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 85 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 86 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 87 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 88 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 89 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 90 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 91 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 92 N N SER A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 93 C CA SER A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 94 C C SER A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 95 O O SER A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 96 C CB SER A 13 3.761 1.043 0.478 1.00 0.00 +ATOM 97 O OG SER A 13 2.762 1.519 1.396 1.00 0.00 +ATOM 98 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 99 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 100 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 101 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 102 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 103 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 104 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 105 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 106 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 107 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 108 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 109 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 110 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 111 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 112 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 113 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 114 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 115 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 116 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 121 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 122 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 123 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 124 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 125 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 130 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 131 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 132 N N VAL A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA VAL A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C VAL A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O VAL A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB VAL A 18 13.372 -1.334 13.024 1.00 0.00 +ATOM 137 C CG2 VAL A 18 12.100 -2.194 13.225 1.00 0.00 +ATOM 138 C CG1 VAL A 18 14.563 -2.012 13.732 1.00 0.00 +ATOM 139 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 140 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 141 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 142 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 143 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 144 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 145 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 146 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 147 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 148 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 149 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 150 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 151 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 152 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 153 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 154 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 155 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 156 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 157 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 158 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 159 N N ASP A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 160 C CA ASP A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 161 C C ASP A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 162 O O ASP A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 163 C CB ASP A 22 10.718 -10.190 12.927 1.00 0.00 +ATOM 164 C CG ASP A 22 10.608 -10.460 14.396 1.00 0.00 +ATOM 165 O OD1 ASP A 22 11.411 -9.981 15.193 1.00 0.00 +ATOM 166 O OD2 ASP A 22 9.815 -11.587 14.854 1.00 0.00 +ATOM 167 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 168 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 169 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 170 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 171 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 172 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 177 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 178 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 179 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 180 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 181 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 182 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 183 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 184 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 185 N N GLY A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 186 C CA GLY A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 187 C C GLY A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 188 O O GLY A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 189 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 194 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 195 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 196 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 197 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 198 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 199 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 200 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 201 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 202 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 203 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 204 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 205 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 206 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 207 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 208 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 209 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 210 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 211 N N ALA A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 212 C CA ALA A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 213 C C ALA A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 214 O O ALA A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 215 C CB ALA A 30 1.468 -19.257 22.696 1.00 0.00 +ATOM 216 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 217 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 218 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 219 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 220 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 221 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 222 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 223 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 224 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 225 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 226 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 227 N N LYS A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 228 C CA LYS A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 229 C C LYS A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 230 O O LYS A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 231 C CB LYS A 32 -6.291 -22.693 21.119 1.00 0.00 +ATOM 232 C CG LYS A 32 -5.785 -23.073 19.699 1.00 0.00 +ATOM 233 C CD LYS A 32 -4.755 -22.046 19.207 1.00 0.00 +ATOM 234 C CE LYS A 32 -3.463 -22.780 18.793 1.00 0.00 +ATOM 235 N NZ LYS A 32 -2.550 -22.868 19.940 1.00 0.00 +ATOM 236 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 237 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 238 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 239 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 240 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 241 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 242 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 243 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 244 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 245 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 246 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 251 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 252 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 253 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 254 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 255 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 256 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 257 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 258 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 259 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 260 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 261 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 262 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 263 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 264 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 265 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 266 N N ASP A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 267 C CA ASP A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 268 C C ASP A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 269 O O ASP A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 270 C CB ASP A 38 -5.300 -25.262 18.318 1.00 0.00 +ATOM 271 C CG ASP A 38 -5.628 -26.652 18.768 1.00 0.00 +ATOM 272 O OD1 ASP A 38 -5.601 -27.598 17.984 1.00 0.00 +ATOM 273 O OD2 ASP A 38 -6.355 -26.844 20.009 1.00 0.00 +ATOM 274 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 275 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 276 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 277 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 278 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 279 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 280 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 281 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 282 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 283 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 284 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 285 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 290 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 291 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 292 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 293 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 294 N N THR A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 295 C CA THR A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 296 C C THR A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 297 O O THR A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 298 C CB THR A 41 -3.139 -19.697 23.362 1.00 0.00 +ATOM 299 O OG1 THR A 41 -3.533 -18.538 22.606 1.00 0.00 +ATOM 300 C CG2 THR A 41 -2.999 -19.308 24.849 1.00 0.00 +ATOM 301 N N ASP A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 302 C CA ASP A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 303 C C ASP A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 304 O O ASP A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 305 C CB ASP A 42 -3.761 -20.774 18.381 1.00 0.00 +ATOM 306 C CG ASP A 42 -3.620 -22.211 18.781 1.00 0.00 +ATOM 307 O OD1 ASP A 42 -3.057 -22.528 19.825 1.00 0.00 +ATOM 308 O OD2 ASP A 42 -3.783 -23.247 17.777 1.00 0.00 +ATOM 309 N N ALA A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 310 C CA ALA A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 311 C C ALA A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 312 O O ALA A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 313 C CB ALA A 43 -7.945 -23.081 20.978 1.00 0.00 +ATOM 314 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 315 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 316 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 317 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 318 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 319 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 320 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 321 N N VAL A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 322 C CA VAL A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 323 C C VAL A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 324 O O VAL A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 325 C CB VAL A 45 -12.054 -15.401 20.469 1.00 0.00 +ATOM 326 C CG2 VAL A 45 -11.086 -14.645 21.412 1.00 0.00 +ATOM 327 C CG1 VAL A 45 -12.735 -14.393 19.521 1.00 0.00 +ATOM 328 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 329 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 330 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 331 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 332 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 333 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 334 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 335 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 336 N N LYS A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 337 C CA LYS A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 338 C C LYS A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 339 O O LYS A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 340 C CB LYS A 47 -10.968 -11.610 14.439 1.00 0.00 +ATOM 341 C CG LYS A 47 -9.734 -11.808 13.514 1.00 0.00 +ATOM 342 C CD LYS A 47 -9.078 -13.170 13.786 1.00 0.00 +ATOM 343 C CE LYS A 47 -8.965 -13.953 12.461 1.00 0.00 +ATOM 344 N NZ LYS A 47 -10.163 -14.779 12.266 1.00 0.00 +ATOM 345 N N GLU A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA GLU A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C GLU A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O GLU A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB GLU A 48 -15.018 -11.050 10.787 1.00 0.00 +ATOM 350 C CG GLU A 48 -15.653 -10.795 12.171 1.00 0.00 +ATOM 351 C CD GLU A 48 -15.406 -9.340 12.607 1.00 0.00 +ATOM 352 O OE1 GLU A 48 -14.365 -9.048 13.167 1.00 0.00 +ATOM 353 O OE2 GLU A 48 -16.493 -8.415 12.628 1.00 0.00 +ATOM 354 N N ALA A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA ALA A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C ALA A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O ALA A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB ALA A 49 -11.373 -8.604 7.845 1.00 0.00 +ATOM 359 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 364 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 365 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 366 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 367 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 368 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 369 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 370 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 371 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 372 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 373 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 374 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 379 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 380 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 381 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 382 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 383 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 384 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 385 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 386 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 387 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 388 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 389 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 390 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 391 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 392 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 393 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 394 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 395 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 396 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 397 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 398 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 399 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 400 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 401 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 402 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 403 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 404 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 405 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 406 N N VAL A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 407 C CA VAL A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 408 C C VAL A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 409 O O VAL A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 410 C CB VAL A 57 -27.192 0.165 15.277 1.00 0.00 +ATOM 411 C CG2 VAL A 57 -27.064 1.689 15.523 1.00 0.00 +ATOM 412 C CG1 VAL A 57 -28.284 -0.410 16.203 1.00 0.00 +ATOM 413 N N LYS A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 414 C CA LYS A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 415 C C LYS A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 416 O O LYS A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 417 C CB LYS A 58 -31.841 -0.524 14.123 1.00 0.00 +ATOM 418 C CG LYS A 58 -31.772 -0.913 15.627 1.00 0.00 +ATOM 419 C CD LYS A 58 -30.314 -1.146 16.051 1.00 0.00 +ATOM 420 C CE LYS A 58 -29.995 -0.265 17.276 1.00 0.00 +ATOM 421 N NZ LYS A 58 -29.462 1.031 16.833 1.00 0.00 +ATOM 422 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 423 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 424 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 425 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 426 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 427 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 428 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 429 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 430 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 431 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 432 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 433 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 434 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 435 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 436 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 437 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 438 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 439 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 440 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 441 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 442 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 443 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 444 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 445 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 446 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 447 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 448 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 449 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 450 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 451 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 452 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 453 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 454 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 455 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 456 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 457 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 458 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 459 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 460 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 461 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 462 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 463 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 464 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 465 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 466 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 467 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 468 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 469 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 470 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 471 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 472 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 473 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 474 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 475 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 476 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 477 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 478 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 479 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 480 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 481 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 482 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 483 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 484 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 485 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 486 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 487 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 488 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 489 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 490 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 491 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 492 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 493 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 494 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 495 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 496 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 497 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 498 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 499 N N PRO A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 500 C CA PRO A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 501 C C PRO A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 502 O O PRO A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 503 C CB PRO A 69 -21.849 13.657 23.078 1.00 0.00 +ATOM 504 C CG PRO A 69 -22.135 15.119 23.495 1.00 0.00 +ATOM 505 C CD PRO A 69 -22.311 15.143 25.017 1.00 0.00 +ATOM 506 N N VAL A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 507 C CA VAL A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 508 C C VAL A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 509 O O VAL A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 510 C CB VAL A 70 -23.647 10.807 26.414 1.00 0.00 +ATOM 511 C CG2 VAL A 70 -23.353 12.261 26.859 1.00 0.00 +ATOM 512 C CG1 VAL A 70 -24.700 10.189 27.355 1.00 0.00 +ATOM 513 N N GLY A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 514 C CA GLY A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 515 C C GLY A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 516 O O GLY A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 517 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 518 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 519 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 520 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 521 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 522 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 523 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 524 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 525 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 526 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 527 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 528 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 533 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 534 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 535 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 536 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 537 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 538 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 539 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 540 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 541 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 542 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 543 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 544 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 545 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 546 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 547 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 548 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 549 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 550 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 551 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 552 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 553 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 554 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 555 N N VAL A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 556 C CA VAL A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 557 C C VAL A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 558 O O VAL A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 559 C CB VAL A 78 -20.020 13.454 12.634 1.00 0.00 +ATOM 560 C CG2 VAL A 78 -20.747 14.809 12.444 1.00 0.00 +ATOM 561 C CG1 VAL A 78 -18.909 13.616 13.692 1.00 0.00 +ATOM 562 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 567 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 568 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 569 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 570 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 571 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 572 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 573 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 574 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 575 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 576 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 577 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/screen/mmifs/denovo97_s20.cif b/soup/screen/mmifs/denovo97_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..c39eee6266df326e0a69f250cd83035ff54c7a4c --- /dev/null +++ b/soup/screen/mmifs/denovo97_s20.cif @@ -0,0 +1,621 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N LYS A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA LYS A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C LYS A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O LYS A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB LYS A 1 2.052 -0.845 -1.144 1.00 0.00 +ATOM 6 C CG LYS A 1 1.782 -0.202 -2.533 1.00 0.00 +ATOM 7 C CD LYS A 1 2.298 1.244 -2.560 1.00 0.00 +ATOM 8 C CE LYS A 1 3.255 1.420 -3.758 1.00 0.00 +ATOM 9 N NZ LYS A 1 4.634 1.134 -3.342 1.00 0.00 +ATOM 10 N N ARG A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 11 C CA ARG A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 12 C C ARG A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 13 O O ARG A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 14 C CB ARG A 2 2.169 4.300 0.398 1.00 0.00 +ATOM 15 C CG ARG A 2 2.278 3.217 1.481 1.00 0.00 +ATOM 16 C CD ARG A 2 3.758 2.920 1.818 1.00 0.00 +ATOM 17 N NE ARG A 2 4.553 2.814 0.588 1.00 0.00 +ATOM 18 C CZ ARG A 2 5.439 4.076 0.519 1.00 0.00 +ATOM 19 N NH1 ARG A 2 6.674 3.962 0.214 1.00 0.00 +ATOM 20 N NH2 ARG A 2 4.828 5.411 0.580 1.00 0.00 +ATOM 21 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 26 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 27 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 28 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 29 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 30 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 31 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 32 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 33 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 34 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 35 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 36 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 37 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 38 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 39 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 40 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 41 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 42 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 43 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 44 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 45 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 46 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 47 N N GLY A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA GLY A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C GLY A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O GLY A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 52 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 53 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 54 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 55 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 56 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 57 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 58 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 59 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 60 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 N N GLU A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 65 C CA GLU A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 66 C C GLU A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 67 O O GLU A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 68 C CB GLU A 9 -4.864 1.474 1.525 1.00 0.00 +ATOM 69 C CG GLU A 9 -5.058 0.989 0.072 1.00 0.00 +ATOM 70 C CD GLU A 9 -6.504 1.248 -0.385 1.00 0.00 +ATOM 71 O OE1 GLU A 9 -7.372 0.434 -0.126 1.00 0.00 +ATOM 72 O OE2 GLU A 9 -6.768 2.269 -1.348 1.00 0.00 +ATOM 73 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 78 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 79 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 80 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 81 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 82 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 83 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 84 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 85 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 86 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 87 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 88 N N ASP A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 89 C CA ASP A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 90 C C ASP A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 91 O O ASP A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 92 C CB ASP A 12 1.304 -3.370 1.604 1.00 0.00 +ATOM 93 C CG ASP A 12 0.637 -2.121 1.117 1.00 0.00 +ATOM 94 O OD1 ASP A 12 -0.058 -1.437 1.864 1.00 0.00 +ATOM 95 O OD2 ASP A 12 0.473 -1.914 -0.311 1.00 0.00 +ATOM 96 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 105 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 106 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 107 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 108 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 109 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 110 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 111 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 112 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 113 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 114 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 115 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 116 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 117 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 118 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 119 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 120 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 121 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 122 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 123 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 128 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 129 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 130 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 131 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 132 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 133 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 134 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 135 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 136 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 137 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 138 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 139 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 140 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 141 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 142 N N LYS A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 143 C CA LYS A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 144 C C LYS A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 145 O O LYS A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 146 C CB LYS A 19 16.087 -3.515 8.697 1.00 0.00 +ATOM 147 C CG LYS A 19 17.127 -2.991 9.726 1.00 0.00 +ATOM 148 C CD LYS A 19 17.440 -4.076 10.768 1.00 0.00 +ATOM 149 C CE LYS A 19 18.965 -4.304 10.819 1.00 0.00 +ATOM 150 N NZ LYS A 19 19.344 -5.364 9.876 1.00 0.00 +ATOM 151 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 152 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 153 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 154 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 155 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 156 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 157 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 158 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 159 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 160 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 161 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 162 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 163 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 164 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 165 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 166 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 167 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 168 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 169 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 170 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 171 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 172 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 173 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 174 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 175 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 176 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 177 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 178 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 179 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 180 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 181 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 182 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 183 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 184 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 185 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 186 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 187 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 188 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 189 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 190 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 191 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 192 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 193 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 194 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 195 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 196 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 197 N N GLU A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 198 C CA GLU A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 199 C C GLU A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 200 O O GLU A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 201 C CB GLU A 26 8.105 -16.702 17.518 1.00 0.00 +ATOM 202 C CG GLU A 26 8.872 -15.559 18.218 1.00 0.00 +ATOM 203 C CD GLU A 26 8.707 -15.667 19.744 1.00 0.00 +ATOM 204 O OE1 GLU A 26 7.731 -15.175 20.280 1.00 0.00 +ATOM 205 O OE2 GLU A 26 9.817 -16.068 20.547 1.00 0.00 +ATOM 206 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 207 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 208 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 209 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 210 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 211 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 212 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 213 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 214 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 215 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 216 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 217 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 218 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 219 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 220 N N ASP A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA ASP A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C ASP A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O ASP A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB ASP A 29 2.675 -24.835 22.101 1.00 0.00 +ATOM 225 C CG ASP A 29 3.685 -24.248 23.038 1.00 0.00 +ATOM 226 O OD1 ASP A 29 4.729 -23.752 22.619 1.00 0.00 +ATOM 227 O OD2 ASP A 29 3.642 -24.604 24.445 1.00 0.00 +ATOM 228 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 229 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 230 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 231 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 232 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 233 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 234 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 235 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 236 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 237 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 238 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 239 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 240 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 241 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 242 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 243 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 244 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 245 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 246 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 247 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 248 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 249 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 250 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 251 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 252 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 253 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 254 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 259 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 260 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 261 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 262 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 263 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 264 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 265 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 266 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 267 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 268 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 269 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 270 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 271 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 272 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 273 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 274 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 275 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 276 N N SER A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 277 C CA SER A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 278 C C SER A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 279 O O SER A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 280 C CB SER A 36 -3.486 -31.541 15.668 1.00 0.00 +ATOM 281 O OG SER A 36 -4.433 -31.124 16.668 1.00 0.00 +ATOM 282 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 283 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 284 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 285 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 286 N N SER A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 287 C CA SER A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 288 C C SER A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 289 O O SER A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 290 C CB SER A 38 -5.262 -25.235 18.295 1.00 0.00 +ATOM 291 O OG SER A 38 -5.693 -26.606 18.365 1.00 0.00 +ATOM 292 N N LYS A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 293 C CA LYS A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 294 C C LYS A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 295 O O LYS A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 296 C CB LYS A 39 0.380 -26.009 19.666 1.00 0.00 +ATOM 297 C CG LYS A 39 0.382 -24.455 19.662 1.00 0.00 +ATOM 298 C CD LYS A 39 1.811 -23.924 19.475 1.00 0.00 +ATOM 299 C CE LYS A 39 1.838 -22.949 18.280 1.00 0.00 +ATOM 300 N NZ LYS A 39 2.149 -23.681 17.046 1.00 0.00 +ATOM 301 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 302 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 303 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 304 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 305 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 306 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 311 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 312 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 313 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 314 N N ARG A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA ARG A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C ARG A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O ARG A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB ARG A 42 -3.772 -20.733 18.368 1.00 0.00 +ATOM 319 C CG ARG A 42 -2.872 -21.782 19.036 1.00 0.00 +ATOM 320 C CD ARG A 42 -3.500 -23.192 18.938 1.00 0.00 +ATOM 321 N NE ARG A 42 -4.932 -23.140 19.258 1.00 0.00 +ATOM 322 C CZ ARG A 42 -5.694 -23.356 17.933 1.00 0.00 +ATOM 323 N NH1 ARG A 42 -6.686 -24.159 17.901 1.00 0.00 +ATOM 324 N NH2 ARG A 42 -5.430 -22.485 16.779 1.00 0.00 +ATOM 325 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 326 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 327 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 328 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 329 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 330 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 331 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 332 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 333 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 334 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 335 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 336 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 337 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 338 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 339 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 340 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 341 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 342 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 343 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 344 N N GLU A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 345 C CA GLU A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 346 C C GLU A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 347 O O GLU A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 348 C CB GLU A 46 -11.760 -16.689 14.833 1.00 0.00 +ATOM 349 C CG GLU A 46 -12.940 -17.527 15.370 1.00 0.00 +ATOM 350 C CD GLU A 46 -14.166 -16.626 15.607 1.00 0.00 +ATOM 351 O OE1 GLU A 46 -14.274 -16.022 16.659 1.00 0.00 +ATOM 352 O OE2 GLU A 46 -15.295 -16.729 14.741 1.00 0.00 +ATOM 353 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 354 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 355 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 356 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 357 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 358 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 359 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 360 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 361 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 362 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 363 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 364 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 365 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 366 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 367 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 368 N N VAL A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 369 C CA VAL A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 370 C C VAL A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 371 O O VAL A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 372 C CB VAL A 49 -11.329 -8.534 7.913 1.00 0.00 +ATOM 373 C CG2 VAL A 49 -11.107 -10.013 7.508 1.00 0.00 +ATOM 374 C CG1 VAL A 49 -10.989 -7.622 6.717 1.00 0.00 +ATOM 375 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 376 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 377 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 378 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 379 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 380 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 381 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 382 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 383 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 384 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 385 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 386 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 387 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 388 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 389 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 390 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 391 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 392 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 393 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 394 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 395 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 396 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 397 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 398 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 399 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 400 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 401 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 402 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 403 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 404 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 409 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 410 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 411 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 412 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 413 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 414 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 415 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 416 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 417 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 418 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 419 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 420 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 421 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 422 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 423 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 424 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 425 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 426 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 427 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 428 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 429 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 430 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 431 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 432 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 433 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 434 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 435 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 436 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 437 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 438 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 439 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 440 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 441 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 442 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 443 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 444 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 445 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 446 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 447 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 448 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 449 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 450 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 451 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 452 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 453 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 454 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 455 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 456 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 457 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 458 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 459 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 460 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 461 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 462 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 463 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 464 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 465 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 466 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 467 N N GLU A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 468 C CA GLU A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 469 C C GLU A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 470 O O GLU A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 471 C CB GLU A 62 -38.738 11.055 16.148 1.00 0.00 +ATOM 472 C CG GLU A 62 -38.900 10.575 17.606 1.00 0.00 +ATOM 473 C CD GLU A 62 -40.389 10.558 17.996 1.00 0.00 +ATOM 474 O OE1 GLU A 62 -40.916 11.578 18.402 1.00 0.00 +ATOM 475 O OE2 GLU A 62 -41.060 9.310 18.165 1.00 0.00 +ATOM 476 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 477 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 478 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 479 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 480 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 481 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 482 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 483 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 484 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 485 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 486 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 487 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 488 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 489 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 490 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 491 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 492 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 493 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 494 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 495 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 496 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 497 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 498 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 499 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 500 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 501 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 502 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 503 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 504 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 505 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 506 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 507 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 508 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 509 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 510 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 511 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 512 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 513 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 514 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 515 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 516 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 517 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 518 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 519 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 520 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 521 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 522 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 523 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 524 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 525 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 526 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 527 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 528 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 529 N N PRO A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 530 C CA PRO A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 531 C C PRO A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 532 O O PRO A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 533 C CB PRO A 70 -23.686 10.907 26.414 1.00 0.00 +ATOM 534 C CG PRO A 70 -22.879 12.221 26.537 1.00 0.00 +ATOM 535 C CD PRO A 70 -22.722 12.803 25.127 1.00 0.00 +ATOM 536 N N ASP A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 537 C CA ASP A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 538 C C ASP A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 539 O O ASP A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 540 C CB ASP A 71 -28.345 11.565 26.236 1.00 0.00 +ATOM 541 C CG ASP A 71 -27.734 12.721 25.507 1.00 0.00 +ATOM 542 O OD1 ASP A 71 -26.525 12.934 25.550 1.00 0.00 +ATOM 543 O OD2 ASP A 71 -28.582 13.818 25.076 1.00 0.00 +ATOM 544 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 545 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 546 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 547 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 548 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 549 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 550 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 551 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 552 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 553 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 554 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 555 N N ASP A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 556 C CA ASP A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 557 C C ASP A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 558 O O ASP A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 559 C CB ASP A 74 -29.398 8.109 16.241 1.00 0.00 +ATOM 560 C CG ASP A 74 -28.576 9.284 16.669 1.00 0.00 +ATOM 561 O OD1 ASP A 74 -28.490 9.604 17.853 1.00 0.00 +ATOM 562 O OD2 ASP A 74 -28.199 10.284 15.686 1.00 0.00 +ATOM 563 N N PRO A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 564 C CA PRO A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 565 C C PRO A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 566 O O PRO A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 567 C CB PRO A 75 -26.418 4.161 13.764 1.00 0.00 +ATOM 568 C CG PRO A 75 -27.848 3.674 14.100 1.00 0.00 +ATOM 569 C CD PRO A 75 -28.559 4.803 14.853 1.00 0.00 +ATOM 570 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 571 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 572 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 573 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 574 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 575 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 576 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 577 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 578 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 579 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 580 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 581 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 582 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 583 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 584 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 585 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 586 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 587 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 588 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 589 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 590 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 591 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 592 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 593 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 594 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 595 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 596 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 597 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 598 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 599 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00 +ATOM 600 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00 +ATOM 601 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00 +ATOM 602 N N GLY A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 603 C CA GLY A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 604 C C GLY A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 605 O O GLY A 80 -18.397 10.177 21.281 1.00 0.00 diff --git a/soup/screen/mmifs/denovo98_s20.cif b/soup/screen/mmifs/denovo98_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..4af408025269dab92ec9cfb73ba6831060e36040 --- /dev/null +++ b/soup/screen/mmifs/denovo98_s20.cif @@ -0,0 +1,599 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 17 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 18 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 19 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 20 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 21 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 22 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 23 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 24 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 25 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 26 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 27 N N LYS A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA LYS A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C LYS A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O LYS A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 C CB LYS A 4 6.122 8.690 -5.691 1.00 0.00 +ATOM 32 C CG LYS A 4 6.789 7.882 -6.839 1.00 0.00 +ATOM 33 C CD LYS A 4 6.977 6.416 -6.420 1.00 0.00 +ATOM 34 C CE LYS A 4 6.327 5.498 -7.476 1.00 0.00 +ATOM 35 N NZ LYS A 4 4.930 5.228 -7.110 1.00 0.00 +ATOM 36 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 37 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 38 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 39 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 40 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 41 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 42 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 43 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 44 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 45 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 46 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 47 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 48 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 49 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 50 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 51 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 52 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 53 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 54 N N ARG A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 55 C CA ARG A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 56 C C ARG A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 57 O O ARG A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 58 C CB ARG A 7 -1.562 5.275 -2.618 1.00 0.00 +ATOM 59 C CG ARG A 7 -2.515 5.732 -3.732 1.00 0.00 +ATOM 60 C CD ARG A 7 -3.757 4.812 -3.806 1.00 0.00 +ATOM 61 N NE ARG A 7 -3.360 3.403 -3.708 1.00 0.00 +ATOM 62 C CZ ARG A 7 -3.810 2.906 -2.318 1.00 0.00 +ATOM 63 N NH1 ARG A 7 -4.397 1.776 -2.213 1.00 0.00 +ATOM 64 N NH2 ARG A 7 -3.372 3.611 -1.105 1.00 0.00 +ATOM 65 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 66 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 67 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 68 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 69 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 70 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 71 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 72 N N SER A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 73 C CA SER A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 74 C C SER A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 75 O O SER A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 76 C CB SER A 9 -4.838 1.450 1.493 1.00 0.00 +ATOM 77 O OG SER A 9 -4.974 0.567 0.365 1.00 0.00 +ATOM 78 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 79 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 80 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 81 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 82 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 83 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 84 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 85 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 86 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 87 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 88 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 89 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 90 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 91 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 92 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 93 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 94 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 95 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 96 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 97 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 98 N N THR A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 99 C CA THR A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 100 C C THR A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 101 O O THR A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 102 C CB THR A 12 1.320 -3.432 1.665 1.00 0.00 +ATOM 103 O OG1 THR A 12 0.315 -2.408 1.543 1.00 0.00 +ATOM 104 C CG2 THR A 12 1.982 -3.657 0.289 1.00 0.00 +ATOM 105 N N GLU A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 106 C CA GLU A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 107 C C GLU A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 108 O O GLU A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 109 C CB GLU A 13 3.786 1.056 0.439 1.00 0.00 +ATOM 110 C CG GLU A 13 2.405 1.392 1.041 1.00 0.00 +ATOM 111 C CD GLU A 13 2.557 1.814 2.513 1.00 0.00 +ATOM 112 O OE1 GLU A 13 2.592 0.963 3.382 1.00 0.00 +ATOM 113 O OE2 GLU A 13 2.358 3.180 2.880 1.00 0.00 +ATOM 114 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 115 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 116 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 117 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 118 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 119 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 120 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 121 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 122 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 123 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 124 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 125 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 126 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 127 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 128 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 129 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 130 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 131 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 132 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 133 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 134 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 135 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 136 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 137 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 138 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 139 N N SER A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 140 C CA SER A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 141 C C SER A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 142 O O SER A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 143 C CB SER A 17 10.992 -1.364 7.702 1.00 0.00 +ATOM 144 O OG SER A 17 11.494 -0.684 6.539 1.00 0.00 +ATOM 145 N N ASP A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 146 C CA ASP A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 147 C C ASP A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 148 O O ASP A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 149 C CB ASP A 18 13.346 -1.425 13.037 1.00 0.00 +ATOM 150 C CG ASP A 18 12.478 -2.639 13.166 1.00 0.00 +ATOM 151 O OD1 ASP A 18 11.341 -2.661 12.702 1.00 0.00 +ATOM 152 O OD2 ASP A 18 12.804 -3.643 14.164 1.00 0.00 +ATOM 153 N N SER A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 154 C CA SER A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 155 C C SER A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 156 O O SER A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 157 C CB SER A 19 16.136 -3.507 8.794 1.00 0.00 +ATOM 158 O OG SER A 19 16.664 -2.478 9.650 1.00 0.00 +ATOM 159 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 160 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 161 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 162 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 163 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 164 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 165 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 166 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 167 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 168 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 169 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 170 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 171 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 172 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 173 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 174 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 175 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 176 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 177 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 178 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 179 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 180 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 181 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 182 N N THR A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 183 C CA THR A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 184 C C THR A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 185 O O THR A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 186 C CB THR A 23 7.045 -6.137 13.798 1.00 0.00 +ATOM 187 O OG1 THR A 23 7.673 -6.064 12.505 1.00 0.00 +ATOM 188 C CG2 THR A 23 5.517 -6.009 13.627 1.00 0.00 +ATOM 189 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 190 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 191 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 192 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 193 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 194 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 195 N N ASP A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 196 C CA ASP A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 197 C C ASP A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 198 O O ASP A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 199 C CB ASP A 25 3.902 -12.858 18.284 1.00 0.00 +ATOM 200 C CG ASP A 25 2.755 -13.091 17.349 1.00 0.00 +ATOM 201 O OD1 ASP A 25 2.509 -12.306 16.436 1.00 0.00 +ATOM 202 O OD2 ASP A 25 1.697 -14.007 17.736 1.00 0.00 +ATOM 203 N N ASP A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 204 C CA ASP A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 205 C C ASP A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 206 O O ASP A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 207 C CB ASP A 26 8.141 -16.667 17.576 1.00 0.00 +ATOM 208 C CG ASP A 26 8.728 -16.181 18.865 1.00 0.00 +ATOM 209 O OD1 ASP A 26 8.650 -14.999 19.194 1.00 0.00 +ATOM 210 O OD2 ASP A 26 9.725 -16.990 19.542 1.00 0.00 +ATOM 211 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 212 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 213 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 214 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 215 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 216 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 217 N N GLY A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 218 C CA GLY A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 219 C C GLY A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 220 O O GLY A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 221 N N THR A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 222 C CA THR A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 223 C C THR A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 224 O O THR A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 225 C CB THR A 29 2.648 -24.860 22.022 1.00 0.00 +ATOM 226 O OG1 THR A 29 3.938 -24.496 22.545 1.00 0.00 +ATOM 227 C CG2 THR A 29 1.700 -25.190 23.195 1.00 0.00 +ATOM 228 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 229 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 230 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 231 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 232 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 233 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 234 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 235 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 236 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 237 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 238 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 239 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 240 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 241 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 242 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 243 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 244 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 245 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 246 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 247 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 248 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 249 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 250 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 251 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 252 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 253 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 254 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 255 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 256 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 257 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 258 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 259 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 260 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 261 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 262 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 263 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 264 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 265 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 266 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 267 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 268 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 269 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 270 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 271 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 272 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 273 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 274 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 275 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 276 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 277 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 278 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 279 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 280 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 281 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 282 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 283 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 284 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 285 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 286 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 287 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 288 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 289 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 290 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 291 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 292 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 293 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 294 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 295 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 296 N N ALA A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 297 C CA ALA A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 298 C C ALA A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 299 O O ALA A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 300 C CB ALA A 38 -5.262 -25.280 18.304 1.00 0.00 +ATOM 301 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 302 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 303 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 304 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 305 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 306 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 307 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 308 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 309 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 310 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 311 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 312 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 313 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 314 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 315 N N ASP A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 316 C CA ASP A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 317 C C ASP A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 318 O O ASP A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 319 C CB ASP A 41 -3.089 -19.677 23.293 1.00 0.00 +ATOM 320 C CG ASP A 41 -3.699 -18.350 22.961 1.00 0.00 +ATOM 321 O OD1 ASP A 41 -4.139 -18.115 21.838 1.00 0.00 +ATOM 322 O OD2 ASP A 41 -3.426 -17.209 23.816 1.00 0.00 +ATOM 323 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 324 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 325 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 326 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 327 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 328 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 329 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 330 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 331 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 332 N N SER A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 333 C CA SER A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 334 C C SER A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 335 O O SER A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 336 C CB SER A 43 -7.972 -23.088 20.940 1.00 0.00 +ATOM 337 O OG SER A 43 -6.982 -23.276 21.967 1.00 0.00 +ATOM 338 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 339 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 340 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 341 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 342 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 343 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 344 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 345 N N ALA A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 346 C CA ALA A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 347 C C ALA A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 348 O O ALA A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 349 C CB ALA A 45 -11.963 -15.346 20.459 1.00 0.00 +ATOM 350 N N THR A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 351 C CA THR A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 352 C C THR A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 353 O O THR A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 354 C CB THR A 46 -11.750 -16.724 14.869 1.00 0.00 +ATOM 355 O OG1 THR A 46 -13.023 -17.227 15.315 1.00 0.00 +ATOM 356 C CG2 THR A 46 -11.937 -15.995 13.522 1.00 0.00 +ATOM 357 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 358 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 359 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 360 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 361 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 362 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 363 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 364 N N PRO A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 365 C CA PRO A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 366 C C PRO A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 367 O O PRO A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 368 C CB PRO A 48 -15.009 -11.009 10.876 1.00 0.00 +ATOM 369 C CG PRO A 48 -15.462 -10.970 12.355 1.00 0.00 +ATOM 370 C CD PRO A 48 -14.220 -11.183 13.227 1.00 0.00 +ATOM 371 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 372 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 373 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 374 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 375 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 376 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 377 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 378 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 379 N N ALA A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 380 C CA ALA A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 381 C C ALA A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 382 O O ALA A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 383 C CB ALA A 51 -17.214 -2.145 4.929 1.00 0.00 +ATOM 384 N N VAL A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 385 C CA VAL A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 386 C C VAL A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 387 O O VAL A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 388 C CB VAL A 52 -18.754 -1.718 9.892 1.00 0.00 +ATOM 389 C CG2 VAL A 52 -20.110 -1.370 10.554 1.00 0.00 +ATOM 390 C CG1 VAL A 52 -17.617 -1.503 10.912 1.00 0.00 +ATOM 391 N N LYS A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 392 C CA LYS A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 393 C C LYS A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 394 O O LYS A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 395 C CB LYS A 53 -23.334 -3.275 9.686 1.00 0.00 +ATOM 396 C CG LYS A 53 -23.521 -2.114 10.702 1.00 0.00 +ATOM 397 C CD LYS A 53 -22.170 -1.729 11.326 1.00 0.00 +ATOM 398 C CE LYS A 53 -21.936 -0.217 11.136 1.00 0.00 +ATOM 399 N NZ LYS A 53 -21.213 0.023 9.881 1.00 0.00 +ATOM 400 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 401 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 402 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 403 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 404 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 405 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 406 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 407 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 408 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 409 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 410 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 411 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 412 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 413 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 414 N N ASP A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 415 C CA ASP A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 416 C C ASP A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 417 O O ASP A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 418 C CB ASP A 57 -27.245 0.241 15.305 1.00 0.00 +ATOM 419 C CG ASP A 57 -27.647 1.657 15.583 1.00 0.00 +ATOM 420 O OD1 ASP A 57 -27.081 2.599 15.033 1.00 0.00 +ATOM 421 O OD2 ASP A 57 -28.418 1.955 16.777 1.00 0.00 +ATOM 422 N N THR A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 423 C CA THR A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 424 C C THR A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 425 O O THR A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 426 C CB THR A 58 -31.827 -0.529 14.181 1.00 0.00 +ATOM 427 O OG1 THR A 58 -31.076 -1.198 15.211 1.00 0.00 +ATOM 428 C CG2 THR A 58 -33.294 -0.386 14.636 1.00 0.00 +ATOM 429 N N GLU A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 430 C CA GLU A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 431 C C GLU A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 432 O O GLU A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 433 C CB GLU A 59 -32.165 2.630 18.204 1.00 0.00 +ATOM 434 C CG GLU A 59 -30.790 1.928 18.187 1.00 0.00 +ATOM 435 C CD GLU A 59 -29.749 2.815 17.481 1.00 0.00 +ATOM 436 O OE1 GLU A 59 -29.648 2.775 16.269 1.00 0.00 +ATOM 437 O OE2 GLU A 59 -28.723 3.446 18.248 1.00 0.00 +ATOM 438 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 439 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 440 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 441 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 442 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 443 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 444 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 445 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 446 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 451 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 452 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 453 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 454 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 455 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 456 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 457 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 458 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 459 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 460 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 461 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 462 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 463 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 464 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 465 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 466 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 467 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 468 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 469 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 470 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 471 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 472 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 473 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 474 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 475 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 476 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 477 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 478 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 479 N N THR A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 480 C CA THR A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 481 C C THR A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 482 O O THR A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 483 C CB THR A 65 -32.927 10.670 18.651 1.00 0.00 +ATOM 484 O OG1 THR A 65 -33.149 10.687 17.229 1.00 0.00 +ATOM 485 C CG2 THR A 65 -32.289 9.323 19.048 1.00 0.00 +ATOM 486 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 487 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 488 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 489 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 490 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 491 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 492 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 493 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 494 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 495 N N PRO A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 496 C CA PRO A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 497 C C PRO A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 498 O O PRO A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 499 C CB PRO A 67 -28.379 15.543 19.193 1.00 0.00 +ATOM 500 C CG PRO A 67 -29.783 15.012 19.568 1.00 0.00 +ATOM 501 C CD PRO A 67 -29.671 13.495 19.752 1.00 0.00 +ATOM 502 N N LYS A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA LYS A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C LYS A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O LYS A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 C CB LYS A 68 -26.496 16.505 23.504 1.00 0.00 +ATOM 507 C CG LYS A 68 -27.428 15.471 24.195 1.00 0.00 +ATOM 508 C CD LYS A 68 -28.557 15.050 23.243 1.00 0.00 +ATOM 509 C CE LYS A 68 -28.573 13.513 23.121 1.00 0.00 +ATOM 510 N NZ LYS A 68 -27.723 13.093 21.999 1.00 0.00 +ATOM 511 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 516 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 517 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 518 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 519 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 520 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 521 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 522 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 527 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 528 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 529 N N ALA A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 530 C CA ALA A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 531 C C ALA A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 532 O O ALA A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 533 C CB ALA A 72 -26.622 9.703 21.002 1.00 0.00 +ATOM 534 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 535 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 536 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 537 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 538 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 539 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 540 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 541 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 542 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 543 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 544 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 545 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 546 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 547 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 548 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 549 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 550 N N GLU A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 551 C CA GLU A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 552 C C GLU A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 553 O O GLU A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 554 C CB GLU A 76 -27.884 9.244 11.533 1.00 0.00 +ATOM 555 C CG GLU A 76 -29.010 8.907 12.534 1.00 0.00 +ATOM 556 C CD GLU A 76 -28.935 9.846 13.751 1.00 0.00 +ATOM 557 O OE1 GLU A 76 -28.196 9.570 14.678 1.00 0.00 +ATOM 558 O OE2 GLU A 76 -29.930 10.855 13.926 1.00 0.00 +ATOM 559 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 560 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 561 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 562 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 563 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 564 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 565 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 566 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 567 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 568 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 569 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 570 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 571 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 572 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 573 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 574 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 575 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 576 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 577 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 581 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 582 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 583 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/screen/mmifs/denovo99_s20.cif b/soup/screen/mmifs/denovo99_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..6a81da0a88f028cec9b16ae32cf64e742fe761ec --- /dev/null +++ b/soup/screen/mmifs/denovo99_s20.cif @@ -0,0 +1,616 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 17 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 18 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 19 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 20 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 21 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 22 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 23 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 24 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 25 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 26 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 27 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 32 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 33 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 34 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 35 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 36 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 37 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 38 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 39 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 40 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 41 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 42 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 43 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 44 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 45 N N PRO A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 46 C CA PRO A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 47 C C PRO A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 48 O O PRO A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 49 C CB PRO A 6 -0.304 4.408 -7.307 1.00 0.00 +ATOM 50 C CG PRO A 6 1.004 3.900 -7.958 1.00 0.00 +ATOM 51 C CD PRO A 6 2.036 5.031 -7.870 1.00 0.00 +ATOM 52 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 53 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 54 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 55 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 56 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 57 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 58 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 59 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 60 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 61 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 62 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 63 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 64 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 65 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 66 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 67 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 68 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 69 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 70 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 71 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 72 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 73 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 78 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 79 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 80 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 85 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 86 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 87 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 88 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 89 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 90 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 91 N N ARG A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 92 C CA ARG A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 93 C C ARG A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 94 O O ARG A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 95 C CB ARG A 12 1.330 -3.404 1.616 1.00 0.00 +ATOM 96 C CG ARG A 12 0.079 -2.518 1.699 1.00 0.00 +ATOM 97 C CD ARG A 12 -1.196 -3.332 1.375 1.00 0.00 +ATOM 98 N NE ARG A 12 -0.976 -4.186 0.202 1.00 0.00 +ATOM 99 C CZ ARG A 12 -0.895 -5.639 0.716 1.00 0.00 +ATOM 100 N NH1 ARG A 12 -1.531 -6.561 0.101 1.00 0.00 +ATOM 101 N NH2 ARG A 12 0.074 -6.000 1.760 1.00 0.00 +ATOM 102 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 103 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 104 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 105 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 106 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 107 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 108 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 109 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 110 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 111 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 112 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 117 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 118 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 119 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 120 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 121 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 122 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 123 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 124 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 125 N N VAL A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA VAL A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C VAL A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O VAL A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB VAL A 17 10.934 -1.393 7.711 1.00 0.00 +ATOM 130 C CG2 VAL A 17 11.336 -0.685 6.394 1.00 0.00 +ATOM 131 C CG1 VAL A 17 11.862 -2.602 7.945 1.00 0.00 +ATOM 132 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 133 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 134 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 135 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 136 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 137 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 138 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 139 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 140 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 141 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 142 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 143 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 144 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 145 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 146 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 147 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 148 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 149 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 150 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 151 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 152 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 153 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 154 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 155 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 156 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 157 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 158 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 159 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 160 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 161 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 162 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 163 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 164 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 165 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 166 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 167 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 168 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 169 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 170 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 171 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 172 N N SER A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 173 C CA SER A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 174 C C SER A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 175 O O SER A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 176 C CB SER A 22 10.719 -10.151 12.894 1.00 0.00 +ATOM 177 O OG SER A 22 10.993 -10.364 14.290 1.00 0.00 +ATOM 178 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 179 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 180 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 181 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 182 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 183 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 184 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 185 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 186 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 187 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 188 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 189 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 190 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 191 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 192 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 193 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 194 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 195 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 196 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 197 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 198 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 199 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 200 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 201 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 202 N N SER A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 203 C CA SER A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 204 C C SER A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 205 O O SER A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 206 C CB SER A 26 8.096 -16.669 17.551 1.00 0.00 +ATOM 207 O OG SER A 26 8.698 -15.877 18.590 1.00 0.00 +ATOM 208 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 209 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 210 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 211 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 212 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 213 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 214 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 215 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 216 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 217 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 218 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 219 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 220 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 221 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 222 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 223 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 224 N N SER A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 225 C CA SER A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 226 C C SER A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 227 O O SER A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 228 C CB SER A 29 2.646 -24.821 22.060 1.00 0.00 +ATOM 229 O OG SER A 29 3.859 -24.366 22.685 1.00 0.00 +ATOM 230 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 231 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 232 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 233 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 234 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 235 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 236 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 237 N N ALA A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 238 C CA ALA A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 239 C C ALA A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 240 O O ALA A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 241 C CB ALA A 31 -2.507 -19.829 19.290 1.00 0.00 +ATOM 242 N N ARG A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 243 C CA ARG A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 244 C C ARG A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 245 O O ARG A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 246 C CB ARG A 32 -6.255 -22.749 21.035 1.00 0.00 +ATOM 247 C CG ARG A 32 -6.571 -24.177 20.569 1.00 0.00 +ATOM 248 C CD ARG A 32 -6.776 -24.225 19.036 1.00 0.00 +ATOM 249 N NE ARG A 32 -7.614 -23.103 18.595 1.00 0.00 +ATOM 250 C CZ ARG A 32 -6.690 -22.121 17.846 1.00 0.00 +ATOM 251 N NH1 ARG A 32 -7.071 -21.622 16.733 1.00 0.00 +ATOM 252 N NH2 ARG A 32 -5.489 -21.589 18.504 1.00 0.00 +ATOM 253 N N SER A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 254 C CA SER A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 255 C C SER A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 256 O O SER A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 257 C CB SER A 33 -5.776 -27.411 23.466 1.00 0.00 +ATOM 258 O OG SER A 33 -6.962 -27.024 22.749 1.00 0.00 +ATOM 259 N N GLY A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 260 C CA GLY A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 261 C C GLY A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 262 O O GLY A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 263 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 264 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 265 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 266 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 267 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 268 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 269 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 270 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 271 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 272 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 273 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 274 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 275 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 276 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 277 N N ASP A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 278 C CA ASP A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 279 C C ASP A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 280 O O ASP A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 281 C CB ASP A 37 -4.885 -27.488 13.615 1.00 0.00 +ATOM 282 C CG ASP A 37 -6.041 -28.082 14.360 1.00 0.00 +ATOM 283 O OD1 ASP A 37 -5.949 -29.179 14.907 1.00 0.00 +ATOM 284 O OD2 ASP A 37 -7.379 -27.575 14.118 1.00 0.00 +ATOM 285 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 286 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 287 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 288 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 289 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 290 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 291 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 292 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 293 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 294 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 295 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 296 N N ALA A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 297 C CA ALA A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 298 C C ALA A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 299 O O ALA A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 300 C CB ALA A 39 0.328 -25.867 19.682 1.00 0.00 +ATOM 301 N N ALA A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 302 C CA ALA A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 303 C C ALA A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 304 O O ALA A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 305 C CB ALA A 40 -1.575 -24.087 23.589 1.00 0.00 +ATOM 306 N N LYS A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 307 C CA LYS A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 308 C C LYS A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 309 O O LYS A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 310 C CB LYS A 41 -3.177 -19.686 23.407 1.00 0.00 +ATOM 311 C CG LYS A 41 -3.901 -18.312 23.453 1.00 0.00 +ATOM 312 C CD LYS A 41 -4.484 -17.970 22.073 1.00 0.00 +ATOM 313 C CE LYS A 41 -5.988 -17.661 22.220 1.00 0.00 +ATOM 314 N NZ LYS A 41 -6.770 -18.891 22.038 1.00 0.00 +ATOM 315 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 316 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 317 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 318 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 319 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 320 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 321 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 322 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 323 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 324 N N GLY A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 325 C CA GLY A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 326 C C GLY A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 327 O O GLY A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 328 N N THR A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 329 C CA THR A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 330 C C THR A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 331 O O THR A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 332 C CB THR A 45 -12.037 -15.401 20.473 1.00 0.00 +ATOM 333 O OG1 THR A 45 -11.121 -14.732 21.358 1.00 0.00 +ATOM 334 C CG2 THR A 45 -12.689 -14.362 19.537 1.00 0.00 +ATOM 335 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 336 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 337 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 338 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 339 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 340 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 341 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 342 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 343 N N SER A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 344 C CA SER A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 345 C C SER A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 346 O O SER A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 347 C CB SER A 47 -10.915 -11.641 14.349 1.00 0.00 +ATOM 348 O OG SER A 47 -9.677 -12.292 14.010 1.00 0.00 +ATOM 349 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 350 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 351 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 352 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 353 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 354 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 355 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 356 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 357 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 358 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 359 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 360 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 361 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 362 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 363 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 364 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 365 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 366 N N LYS A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 367 C CA LYS A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 368 C C LYS A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 369 O O LYS A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 370 C CB LYS A 50 -16.390 -6.815 6.265 1.00 0.00 +ATOM 371 C CG LYS A 50 -17.216 -6.470 7.537 1.00 0.00 +ATOM 372 C CD LYS A 50 -16.530 -7.039 8.788 1.00 0.00 +ATOM 373 C CE LYS A 50 -16.320 -5.904 9.812 1.00 0.00 +ATOM 374 N NZ LYS A 50 -15.006 -5.281 9.604 1.00 0.00 +ATOM 375 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 376 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 377 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 378 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 379 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 380 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 381 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 382 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 383 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 384 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 385 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 386 N N LYS A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 387 C CA LYS A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 388 C C LYS A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 389 O O LYS A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 390 C CB LYS A 52 -18.732 -1.748 9.923 1.00 0.00 +ATOM 391 C CG LYS A 52 -19.315 -0.693 8.942 1.00 0.00 +ATOM 392 C CD LYS A 52 -20.741 -1.084 8.524 1.00 0.00 +ATOM 393 C CE LYS A 52 -21.695 0.093 8.809 1.00 0.00 +ATOM 394 N NZ LYS A 52 -22.257 -0.035 10.160 1.00 0.00 +ATOM 395 N N GLU A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA GLU A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C GLU A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O GLU A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB GLU A 53 -23.374 -3.201 9.705 1.00 0.00 +ATOM 400 C CG GLU A 53 -22.674 -2.806 11.024 1.00 0.00 +ATOM 401 C CD GLU A 53 -22.711 -1.279 11.206 1.00 0.00 +ATOM 402 O OE1 GLU A 53 -21.853 -0.589 10.687 1.00 0.00 +ATOM 403 O OE2 GLU A 53 -23.554 -0.708 12.207 1.00 0.00 +ATOM 404 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 405 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 406 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 407 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 408 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 409 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 410 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 411 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 412 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 413 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 414 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 415 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 416 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 417 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 418 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 419 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 420 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 421 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 422 N N THR A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA THR A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C THR A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O THR A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 C CB THR A 57 -27.194 0.180 15.269 1.00 0.00 +ATOM 427 O OG1 THR A 57 -27.055 1.600 15.464 1.00 0.00 +ATOM 428 C CG2 THR A 57 -28.299 -0.354 16.203 1.00 0.00 +ATOM 429 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 430 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 431 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 432 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 433 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 434 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 435 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 436 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 437 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 438 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 439 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 440 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 441 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 442 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 443 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 444 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 445 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 446 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 447 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 448 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 449 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 450 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 451 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 452 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 453 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 454 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 459 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 460 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 461 N N ALA A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA ALA A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C ALA A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O ALA A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 C CB ALA A 62 -38.695 11.053 16.228 1.00 0.00 +ATOM 466 N N GLU A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 467 C CA GLU A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 468 C C GLU A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 469 O O GLU A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 470 C CB GLU A 63 -37.527 15.593 15.100 1.00 0.00 +ATOM 471 C CG GLU A 63 -38.802 15.115 15.828 1.00 0.00 +ATOM 472 C CD GLU A 63 -38.492 14.834 17.309 1.00 0.00 +ATOM 473 O OE1 GLU A 63 -38.046 13.749 17.635 1.00 0.00 +ATOM 474 O OE2 GLU A 63 -38.996 15.713 18.315 1.00 0.00 +ATOM 475 N N ALA A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 476 C CA ALA A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 477 C C ALA A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 478 O O ALA A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 479 C CB ALA A 64 -33.038 15.370 17.140 1.00 0.00 +ATOM 480 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 481 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 482 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 483 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 484 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 485 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 486 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 487 N N ASP A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 488 C CA ASP A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 489 C C ASP A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 490 O O ASP A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 491 C CB ASP A 66 -28.203 9.834 19.338 1.00 0.00 +ATOM 492 C CG ASP A 66 -28.562 10.294 17.959 1.00 0.00 +ATOM 493 O OD1 ASP A 66 -29.732 10.490 17.637 1.00 0.00 +ATOM 494 O OD2 ASP A 66 -27.599 10.136 16.883 1.00 0.00 +ATOM 495 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 496 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 497 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 498 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 499 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 500 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 501 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 502 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 503 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 504 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 505 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 506 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 507 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 508 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 509 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 510 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 511 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 512 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 513 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 514 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 515 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 516 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 517 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 518 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 519 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 520 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 521 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 522 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 523 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 524 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 525 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 526 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 527 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 528 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 529 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 530 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 531 N N VAL A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 532 C CA VAL A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 533 C C VAL A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 534 O O VAL A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 535 C CB VAL A 71 -28.356 11.494 26.300 1.00 0.00 +ATOM 536 C CG2 VAL A 71 -27.421 12.692 26.003 1.00 0.00 +ATOM 537 C CG1 VAL A 71 -29.773 11.811 25.779 1.00 0.00 +ATOM 538 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 539 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 540 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 541 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 542 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 543 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 544 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 545 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 550 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 551 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 552 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 553 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 554 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 555 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 556 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 557 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 558 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 559 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 560 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 561 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 562 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 563 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 564 N N GLY A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 565 C CA GLY A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 566 C C GLY A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 567 O O GLY A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 568 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 569 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 570 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 571 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 572 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 573 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 574 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 575 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 576 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 577 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 578 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 579 N N PRO A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 580 C CA PRO A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 581 C C PRO A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 582 O O PRO A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 583 C CB PRO A 78 -20.090 13.522 12.679 1.00 0.00 +ATOM 584 C CG PRO A 78 -20.949 14.585 11.955 1.00 0.00 +ATOM 585 C CD PRO A 78 -22.352 14.000 11.767 1.00 0.00 +ATOM 586 N N LYS A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 587 C CA LYS A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 588 C C LYS A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 589 O O LYS A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 590 C CB LYS A 79 -22.583 9.519 16.682 1.00 0.00 +ATOM 591 C CG LYS A 79 -21.863 8.209 16.254 1.00 0.00 +ATOM 592 C CD LYS A 79 -21.667 8.182 14.730 1.00 0.00 +ATOM 593 C CE LYS A 79 -20.176 7.945 14.415 1.00 0.00 +ATOM 594 N NZ LYS A 79 -19.481 9.233 14.293 1.00 0.00 +ATOM 595 N N SER A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA SER A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C SER A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O SER A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB SER A 80 -17.991 10.823 18.509 1.00 0.00 +ATOM 600 O OG SER A 80 -18.552 12.066 18.049 1.00 0.00 diff --git a/soup/screen/mmifs/denovo9_s20.cif b/soup/screen/mmifs/denovo9_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..3ffa6fc14e11a08f89129e0addcc626d121eeb49 --- /dev/null +++ b/soup/screen/mmifs/denovo9_s20.cif @@ -0,0 +1,581 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N SER A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA SER A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C SER A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O SER A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB SER A 2 2.165 4.274 0.381 1.00 0.00 +ATOM 12 O OG SER A 2 2.727 3.286 1.263 1.00 0.00 +ATOM 13 N N PRO A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA PRO A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C PRO A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O PRO A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB PRO A 3 4.740 4.274 -4.292 1.00 0.00 +ATOM 18 C CG PRO A 3 3.372 3.553 -4.306 1.00 0.00 +ATOM 19 C CD PRO A 3 2.632 3.985 -5.577 1.00 0.00 +ATOM 20 N N ALA A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 21 C CA ALA A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 22 C C ALA A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 23 O O ALA A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 24 C CB ALA A 4 6.135 8.589 -5.804 1.00 0.00 +ATOM 25 N N LYS A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA LYS A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C LYS A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O LYS A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB LYS A 5 3.628 6.277 -9.751 1.00 0.00 +ATOM 30 C CG LYS A 5 3.595 4.777 -9.346 1.00 0.00 +ATOM 31 C CD LYS A 5 4.485 4.536 -8.117 1.00 0.00 +ATOM 32 C CE LYS A 5 3.657 3.838 -7.019 1.00 0.00 +ATOM 33 N NZ LYS A 5 3.041 4.843 -6.143 1.00 0.00 +ATOM 34 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 39 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 40 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 41 N N GLU A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 42 C CA GLU A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 43 C C GLU A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 44 O O GLU A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 45 C CB GLU A 7 -1.536 5.276 -2.599 1.00 0.00 +ATOM 46 C CG GLU A 7 -2.515 5.759 -3.691 1.00 0.00 +ATOM 47 C CD GLU A 7 -3.390 4.588 -4.174 1.00 0.00 +ATOM 48 O OE1 GLU A 7 -2.975 3.848 -5.047 1.00 0.00 +ATOM 49 O OE2 GLU A 7 -4.773 4.550 -3.824 1.00 0.00 +ATOM 50 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 55 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 56 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 61 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 62 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 63 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 64 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 65 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 66 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 67 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 68 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 69 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 70 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 71 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 72 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 73 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 74 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 75 N N GLY A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA GLY A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C GLY A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O GLY A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 80 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 81 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 82 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 83 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 84 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 85 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 86 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 87 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 88 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 89 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 90 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 91 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 92 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 93 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 94 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 95 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 100 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 101 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 102 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 107 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 108 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 109 N N ASP A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 110 C CA ASP A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 111 C C ASP A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 112 O O ASP A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 113 C CB ASP A 17 11.011 -1.377 7.656 1.00 0.00 +ATOM 114 C CG ASP A 17 11.880 -0.822 6.570 1.00 0.00 +ATOM 115 O OD1 ASP A 17 11.602 0.237 6.012 1.00 0.00 +ATOM 116 O OD2 ASP A 17 12.820 -1.698 5.894 1.00 0.00 +ATOM 117 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 118 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 119 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 120 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 121 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 122 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 123 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 124 N N VAL A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 125 C CA VAL A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 126 C C VAL A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 127 O O VAL A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 128 C CB VAL A 19 16.118 -3.504 8.731 1.00 0.00 +ATOM 129 C CG2 VAL A 19 16.667 -2.298 9.534 1.00 0.00 +ATOM 130 C CG1 VAL A 19 17.212 -4.585 8.624 1.00 0.00 +ATOM 131 N N ASP A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 132 C CA ASP A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 133 C C ASP A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 134 O O ASP A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 135 C CB ASP A 20 15.904 -5.547 13.656 1.00 0.00 +ATOM 136 C CG ASP A 20 15.607 -4.173 14.172 1.00 0.00 +ATOM 137 O OD1 ASP A 20 15.551 -3.207 13.415 1.00 0.00 +ATOM 138 O OD2 ASP A 20 15.775 -3.894 15.587 1.00 0.00 +ATOM 139 N N PRO A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA PRO A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C PRO A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O PRO A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB PRO A 21 11.790 -5.715 15.930 1.00 0.00 +ATOM 144 C CG PRO A 21 12.483 -4.585 15.134 1.00 0.00 +ATOM 145 C CD PRO A 21 11.435 -3.958 14.208 1.00 0.00 +ATOM 146 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 151 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 152 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 153 N N PRO A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 154 C CA PRO A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 155 C C PRO A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 156 O O PRO A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 157 C CB PRO A 23 7.051 -6.182 13.717 1.00 0.00 +ATOM 158 C CG PRO A 23 8.170 -5.933 12.678 1.00 0.00 +ATOM 159 C CD PRO A 23 7.553 -6.092 11.284 1.00 0.00 +ATOM 160 N N GLU A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA GLU A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C GLU A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O GLU A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB GLU A 24 6.244 -11.657 12.905 1.00 0.00 +ATOM 165 C CG GLU A 24 7.597 -11.223 12.302 1.00 0.00 +ATOM 166 C CD GLU A 24 8.755 -11.890 13.065 1.00 0.00 +ATOM 167 O OE1 GLU A 24 9.182 -11.375 14.082 1.00 0.00 +ATOM 168 O OE2 GLU A 24 9.512 -12.924 12.435 1.00 0.00 +ATOM 169 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 170 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 171 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 172 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 173 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 174 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 175 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 176 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 177 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 178 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 179 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 180 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 181 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 182 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 183 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 184 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 185 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 186 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 187 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 188 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 189 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 190 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 191 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 192 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 193 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 194 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 195 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 196 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 197 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 198 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 199 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 200 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 201 N N VAL A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 202 C CA VAL A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 203 C C VAL A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 204 O O VAL A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 205 C CB VAL A 29 2.636 -24.873 22.022 1.00 0.00 +ATOM 206 C CG2 VAL A 29 4.015 -24.498 22.621 1.00 0.00 +ATOM 207 C CG1 VAL A 29 1.661 -25.220 23.165 1.00 0.00 +ATOM 208 N N ARG A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 209 C CA ARG A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 210 C C ARG A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 211 O O ARG A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 212 C CB ARG A 30 1.451 -19.238 22.756 1.00 0.00 +ATOM 213 C CG ARG A 30 2.806 -19.258 22.034 1.00 0.00 +ATOM 214 C CD ARG A 30 2.812 -18.269 20.844 1.00 0.00 +ATOM 215 N NE ARG A 30 1.567 -18.382 20.076 1.00 0.00 +ATOM 216 C CZ ARG A 30 0.747 -17.106 20.365 1.00 0.00 +ATOM 217 N NH1 ARG A 30 0.187 -16.486 19.398 1.00 0.00 +ATOM 218 N NH2 ARG A 30 0.422 -16.735 21.749 1.00 0.00 +ATOM 219 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 224 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 225 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 230 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 231 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 232 N N THR A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA THR A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C THR A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O THR A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB THR A 33 -5.773 -27.404 23.520 1.00 0.00 +ATOM 237 O OG1 THR A 33 -7.012 -26.958 22.938 1.00 0.00 +ATOM 238 C CG2 THR A 33 -5.488 -28.849 23.060 1.00 0.00 +ATOM 239 N N ALA A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA ALA A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C ALA A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O ALA A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB ALA A 34 -0.627 -25.840 20.438 1.00 0.00 +ATOM 244 N N SER A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 245 C CA SER A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 246 C C SER A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 247 O O SER A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 248 C CB SER A 35 -2.674 -31.142 20.595 1.00 0.00 +ATOM 249 O OG SER A 35 -3.956 -30.536 20.839 1.00 0.00 +ATOM 250 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 251 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 252 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 253 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 254 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 255 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 256 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 257 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 258 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 259 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 260 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 261 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 262 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 263 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 264 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 265 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 266 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 267 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 268 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 269 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 270 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 271 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 272 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 273 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 274 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 275 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 276 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 277 N N SER A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 278 C CA SER A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 279 C C SER A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 280 O O SER A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 281 C CB SER A 40 -1.605 -24.108 23.616 1.00 0.00 +ATOM 282 O OG SER A 40 -2.021 -23.074 24.526 1.00 0.00 +ATOM 283 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 284 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 285 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 286 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 287 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 288 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 289 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 290 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 291 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 292 N N GLY A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 293 C CA GLY A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 294 C C GLY A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 295 O O GLY A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 296 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 297 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 298 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 299 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 300 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 301 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 302 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 303 N N GLY A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 304 C CA GLY A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 305 C C GLY A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 306 O O GLY A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 307 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 308 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 309 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 310 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 311 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 312 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 313 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 314 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 315 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 316 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 317 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 318 N N VAL A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 319 C CA VAL A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 320 C C VAL A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 321 O O VAL A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 322 C CB VAL A 47 -10.933 -11.616 14.406 1.00 0.00 +ATOM 323 C CG2 VAL A 47 -9.561 -12.301 14.190 1.00 0.00 +ATOM 324 C CG1 VAL A 47 -11.018 -10.354 13.525 1.00 0.00 +ATOM 325 N N ASP A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 326 C CA ASP A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 327 C C ASP A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 328 O O ASP A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 329 C CB ASP A 48 -15.047 -11.008 10.843 1.00 0.00 +ATOM 330 C CG ASP A 48 -15.518 -9.970 11.814 1.00 0.00 +ATOM 331 O OD1 ASP A 48 -15.331 -10.096 13.022 1.00 0.00 +ATOM 332 O OD2 ASP A 48 -16.532 -9.016 11.400 1.00 0.00 +ATOM 333 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 334 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 335 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 336 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 337 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 338 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 339 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 340 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 341 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 342 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 343 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 344 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 345 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 346 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 347 N N ASP A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 348 C CA ASP A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 349 C C ASP A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 350 O O ASP A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 351 C CB ASP A 51 -17.218 -2.114 4.897 1.00 0.00 +ATOM 352 C CG ASP A 51 -18.414 -2.922 4.497 1.00 0.00 +ATOM 353 O OD1 ASP A 51 -18.318 -4.121 4.248 1.00 0.00 +ATOM 354 O OD2 ASP A 51 -19.603 -2.241 4.016 1.00 0.00 +ATOM 355 N N SER A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 356 C CA SER A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 357 C C SER A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 358 O O SER A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 359 C CB SER A 52 -18.793 -1.712 9.840 1.00 0.00 +ATOM 360 O OG SER A 52 -20.029 -1.454 10.531 1.00 0.00 +ATOM 361 N N ASP A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 362 C CA ASP A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 363 C C ASP A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 364 O O ASP A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 365 C CB ASP A 53 -23.357 -3.157 9.765 1.00 0.00 +ATOM 366 C CG ASP A 53 -23.178 -2.086 10.796 1.00 0.00 +ATOM 367 O OD1 ASP A 53 -22.080 -1.865 11.300 1.00 0.00 +ATOM 368 O OD2 ASP A 53 -24.342 -1.572 11.497 1.00 0.00 +ATOM 369 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 370 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 371 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 372 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 373 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 374 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 375 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 376 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 377 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 378 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 379 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 380 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 381 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 382 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 383 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 384 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 385 N N ALA A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 386 C CA ALA A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 387 C C ALA A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 388 O O ALA A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 389 C CB ALA A 56 -25.505 3.683 12.537 1.00 0.00 +ATOM 390 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 391 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 392 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 393 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 394 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 395 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 396 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 397 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 398 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 399 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 400 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 401 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 402 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 403 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 404 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 405 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 406 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 407 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 408 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 409 N N THR A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 410 C CA THR A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 411 C C THR A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 412 O O THR A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 413 C CB THR A 60 -33.445 6.583 15.222 1.00 0.00 +ATOM 414 O OG1 THR A 60 -34.521 5.635 15.099 1.00 0.00 +ATOM 415 C CG2 THR A 60 -33.998 8.008 15.013 1.00 0.00 +ATOM 416 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 417 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 418 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 419 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 420 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 421 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 422 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 423 N N SER A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 424 C CA SER A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 425 C C SER A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 426 O O SER A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 427 C CB SER A 62 -38.709 11.045 16.184 1.00 0.00 +ATOM 428 O OG SER A 62 -38.656 11.034 17.622 1.00 0.00 +ATOM 429 N N LYS A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 430 C CA LYS A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 431 C C LYS A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 432 O O LYS A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 433 C CB LYS A 63 -37.542 15.569 15.019 1.00 0.00 +ATOM 434 C CG LYS A 63 -38.063 15.691 16.479 1.00 0.00 +ATOM 435 C CD LYS A 63 -38.888 14.451 16.855 1.00 0.00 +ATOM 436 C CE LYS A 63 -38.319 13.837 18.151 1.00 0.00 +ATOM 437 N NZ LYS A 63 -37.302 12.829 17.821 1.00 0.00 +ATOM 438 N N ARG A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 439 C CA ARG A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 440 C C ARG A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 441 O O ARG A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 442 C CB ARG A 64 -32.980 15.399 17.142 1.00 0.00 +ATOM 443 C CG ARG A 64 -34.408 15.941 17.300 1.00 0.00 +ATOM 444 C CD ARG A 64 -35.062 15.404 18.594 1.00 0.00 +ATOM 445 N NE ARG A 64 -34.799 13.968 18.746 1.00 0.00 +ATOM 446 C CZ ARG A 64 -33.786 13.818 19.900 1.00 0.00 +ATOM 447 N NH1 ARG A 64 -33.976 12.924 20.792 1.00 0.00 +ATOM 448 N NH2 ARG A 64 -32.505 14.537 19.856 1.00 0.00 +ATOM 449 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 454 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 455 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 456 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 457 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 458 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 463 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 464 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 465 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 466 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 467 N N SER A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 468 C CA SER A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 469 C C SER A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 470 O O SER A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 471 C CB SER A 67 -28.342 15.561 19.159 1.00 0.00 +ATOM 472 O OG SER A 67 -29.442 15.410 20.074 1.00 0.00 +ATOM 473 N N GLU A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 474 C CA GLU A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 475 C C GLU A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 476 O O GLU A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 477 C CB GLU A 68 -26.503 16.437 23.556 1.00 0.00 +ATOM 478 C CG GLU A 68 -28.013 16.126 23.469 1.00 0.00 +ATOM 479 C CD GLU A 68 -28.263 14.632 23.741 1.00 0.00 +ATOM 480 O OE1 GLU A 68 -28.170 13.831 22.829 1.00 0.00 +ATOM 481 O OE2 GLU A 68 -28.883 14.231 24.963 1.00 0.00 +ATOM 482 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 483 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 484 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 485 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 486 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 487 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 488 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 489 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 490 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 491 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 492 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 493 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 494 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 495 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 496 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 497 N N THR A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA THR A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C THR A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O THR A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB THR A 71 -28.342 11.497 26.291 1.00 0.00 +ATOM 502 O OG1 THR A 71 -27.442 12.588 26.022 1.00 0.00 +ATOM 503 C CG2 THR A 71 -29.742 11.849 25.748 1.00 0.00 +ATOM 504 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 509 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 510 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 511 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 516 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 517 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 518 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 519 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 520 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 521 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 522 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 523 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 524 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 525 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 526 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 527 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 528 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 529 N N VAL A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 530 C CA VAL A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 531 C C VAL A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 532 O O VAL A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 533 C CB VAL A 76 -27.892 9.197 11.526 1.00 0.00 +ATOM 534 C CG2 VAL A 76 -28.935 9.198 12.672 1.00 0.00 +ATOM 535 C CG1 VAL A 76 -27.856 10.592 10.869 1.00 0.00 +ATOM 536 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 537 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 538 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 539 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 540 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 541 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 542 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 543 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 544 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 545 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 546 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 547 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 548 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 549 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 550 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 551 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 552 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 553 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 554 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 555 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 556 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 557 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 558 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 559 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 560 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 561 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 562 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 563 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 564 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 565 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/screen/soup_denovo_n200_len80_prebiotic.csv b/soup/screen/soup_denovo_n200_len80_prebiotic.csv new file mode 100644 index 0000000000000000000000000000000000000000..ca496b918887fe8ad8c886b1c519521e6985306c --- /dev/null +++ b/soup/screen/soup_denovo_n200_len80_prebiotic.csv @@ -0,0 +1,201 @@ +label,seq,ok,margin,survive,m5,u,rg,sec +denovo0,GREGEDEEDEEKPTGDKVSRPRASPDSKTDGAVRVRVPSKSKKTPRKVSAAPGTRAPDRKSSTSTATSTSDGSKGSEGST,True,1.0,20,0.26868668751715774,-1320458.0316867777,,298.93810534477234 +denovo1,TKSSKDTADPSAPSKPRKGGSESTDAPDKGTTVGDDKRVESKATKKVASGAGVRPPKEGAVPDDATGETSPTVGGSVATR,True,1.0,20,0.18942084445595583,-1284485.6222017258,,280.8180696964264 +denovo2,KESKSAVKGRPERREPTPEKRGSRGDSDPKDTAEGEGRKGRTDTKTPDPTTVEDPEESSAKEAGETVRAADTVRGKGRGE,True,1.0,20,0.32412189789053275,-1344707.247275161,,310.7085151672363 +denovo3,DKPKESSTSKAEVRATKVVTSSRGVDKGEEGEPEDSKAVKVPDRSRPSEGATPSARTSVRSKVDRADDTTTEPSTADTVV,True,1.0,20,0.3697892996329786,-1370105.5106471411,,283.03954792022705 +denovo4,KAKRASDEPRKGAPVDSAKPVDPDPKDAVSSGPAPRATGSPVTSEGATETKPTPDGPVASPDPKTKGADSPPKAADATEK,True,1.0,20,0.2887800140960771,-1361475.8858123305,,292.48966693878174 +denovo5,VDVVRRVSREKVVGPGASEASKKATEEDRVSTEPATDGVDPSRERGDADKAAERGRTDGETRAPSRTTRPDKSRAASTKG,True,1.0,20,0.2816680457740615,-1367913.337762381,,307.7562246322632 +denovo6,REKDKVDKKGAGKDSKRVDREAKSTKPTRKSSPKERVTARDPADGSKVVTAAVSSSGPDTRAVPAEDPTPDSRTTSSEPV,True,1.0,20,0.3731161467056428,-1310878.088593417,,288.0292241573334 +denovo7,EVSPTPAADKGPVSGRRETETVDAETTRAPVDDSSSGKRDSAPRKRGGTAAPGTAPPAEAKSARTVDGSSGAEGTTTRRD,True,1.0,20,0.31733252101034837,-1328513.2178521631,,275.4704225063324 +denovo8,EVAVTDKSPSTDPPRPSSGDDPDSEDSDVSKPPPRDESSKAEVRSGAREKGVSGDEVAKKSREKGPGSRRVPAVEKPEVT,True,1.0,20,0.404064532728256,-1388046.3194865503,,331.50343561172485 +denovo9,SSPAKVESAAEGPEVTDPVDPTPEVKKTVRSVTASAGEESGAGTGRVDDSDSDTKAAVVTTSKRKESEVDTVAPSVDRGV,True,1.0,20,0.261360014925334,-1354034.277639865,,314.96615958213806 +denovo10,SPSSTPPRTAKAKAKGRSSAARVGEDEEGVVDEVRVEKKEDDDPPPTPVGESKTDTPSRAEGTDTKREPRAEVTKEETVD,True,1.0,20,0.3233178072595712,-1382709.973691273,,298.152405500412 +denovo11,ARSVPGDTKPAPTPASDAKPRGEAKEPDKAAESPRDKTSVTAGTVPSEEADPDTKAAPVDKKKTGVPKVGTARVATVSKE,True,1.0,20,0.33973098195768137,-1392597.6994946708,,312.0214276313782 +denovo12,VVETTASVDRREVRRPETDAKDPDKESERRSADRKRKGEGGVSEEKKGDTDESAEDEDGVPVKEDKAERKKGSGEGVPRV,True,1.0,20,0.34805267738205004,-1341496.2718984985,,305.69407653808594 +denovo13,ESTTKDSVGTEESATGGTDRRRASKARVVEERRPEVVTDEVKEERRAGRTKDVEAATKVARSPSTRGERRRSVKKTEKDK,True,1.0,20,0.3972909355555094,-1342332.5857697488,,312.4113528728485 +denovo14,TRTAAAKPKVSDTATTPRKARSRDGTAETTGSGKSEEKTETADTRVESRPSAEGPKSRDADRPVTVVTDTKRRASTREVD,True,1.0,20,0.3016958908033371,-1396975.2290055756,,291.60449385643005 +denovo15,ETARKDRAAKSKEVVRGGPKVTPAPVSSADTTASAVKPKGAADAEDPGEKRVAVRDAKTDPEGVEKSDAGPPPTADSVPE,True,1.0,20,0.32769147535575116,-1358698.9241425649,,313.4844307899475 +denovo16,REVKKRSPVARPETAGSDVDVSEPGADERKGGRDKDREGRAEVRDSGEAVARRPSVSAEAAKEEERERVVVGGADTDGES,True,1.0,20,0.3166182297971557,-1375909.6021544707,,280.49312710762024 +denovo17,GAKTPEVSTVEEPGPRGKPTDETRSGSPVTTDVRPGVPPDKPDVDVDPTEEASRPRSSATKESRDRDTTVPGTPGERRDR,True,1.0,20,0.3380463305685352,-1373612.7006534655,,321.4622220993042 +denovo18,RSADPTKTPPTRKSVSRSKRRDRRESPGGEPVRSGREASEGSPTVKRSEKEDETSTDSDAEDRVKKAPTKKVSESSPDVE,True,1.0,20,0.36328220434933217,-1400772.7412601062,,315.39867663383484 +denovo19,KSTGGDGGSEEPRGTVPRKRPDDRAVVTKSRERPTGRADVRPATVPSTRGPAKRKDPSGSSPVGGTTAKPAEKEGPKDRG,True,1.0,20,0.25469262416124094,-1338906.9079402508,,282.97965598106384 +denovo20,GKDSVTDSKRKSGAVPKAARSPDKPPRVPSSTVTRDVPVKGPEDSKARERTAVVGTSVTGGPTTSPADASPGASSRTGGD,True,1.0,20,0.22467470353005078,-1369152.0559144972,,325.538941860199 +denovo21,GAVDTGSRTEDESPKRTVPVEGVVPGVGASVATGAKKARGEKEPKTGSAGRRREEDRAKADSGSGSAPSRSSDDPVVDSS,True,1.0,20,0.26955159196797596,-1365286.8908079758,,300.0709536075592 +denovo22,ETAEPGAARGSDSPTSPPVEKAAVSSTEVVPRKETRPVAKPAETEGVVERDDRKGKVRADERKESAGRKRVASRKSETKV,True,1.0,20,0.4004387302560214,-1379804.433220238,,315.5331246852875 +denovo23,SVRRVPVAGDDRTEVDADERREVKKDRTDVGTEGAARVPREDVERARSRGKADRSVRGSPKAAGARSDVRETEVAGGAPE,True,1.0,20,0.2297765194643108,-1366586.3800789828,,275.31043338775635 +denovo24,PDVRRERSTDGTEPDPKTRDSAKRSDSPKKDTKKPGGPAGKRDKSGPADRKPDKGTPSVSVGTTVDKAKSSDSPGGRAKS,True,1.0,20,0.2800150554238303,-1341056.9778731412,,327.50580048561096 +denovo25,VPDGKPKRDVPSGKSTKVKKSDPRAEATSKEKTRTDVKKAAVGPKTAGKVRDTRRGVRSDKPGKRGKSKVATGRVVPRRA,True,1.0,20,0.36690306283645424,-1402976.2728150908,,317.25209951400757 +denovo26,TEPAEDVDGPTDPSPPPTPVKGPVASSRPPSPSGPERDSDPKDATGEDDPDVDTEPKEPRDDEPSSAGEDGSAKTTTEDA,True,1.0,20,0.20539702790772707,-1332712.5794940905,,301.40842866897583 +denovo27,VVTGKSDEPPTSGETDVGAKTGKGSVPADTKAKDGGPKDDGREKRTTVREVTGPKRTSAPDDKAKPSGRTGGVPDSPARS,True,1.0,20,0.29915341400989637,-1309785.4379095812,,270.7100706100464 +denovo28,ATESKPPTTVKKTDGSRATKAPSEKSGGVVTKEGTATSDTGRARETVDKSDREAKGSESDDGKSRDKREDGPSSVVSEPD,True,1.0,20,0.3388742140637857,-1375181.4145300048,,283.3917191028595 +denovo29,PVDGTGGVPGKARAVDRVPGVGVKPVTGVPPSGDTTGKPDKDDSGVEATDSPGGPAKRADKSVGGSRGDVTEASRAAEAT,True,1.0,20,0.3867710770572767,-1398904.4376868159,,318.5699927806854 +denovo30,PTEDVESTRVRASKSRERPEPGATRTEKVGARGDEPPKPVGKRGGAGEETAKGREKAESEGSTPPKASPKKEGTRKTGKT,True,1.0,20,0.3686697174364112,-1361505.9752101116,,311.1546673774719 +denovo31,KKTRSRRVSEVSRKAVVPTTTADRGSRKARAKAAVRSRGKTPDDESTARKPTRDDKATRDDKADTDTGDTKASGAPSKRG,True,1.0,20,0.3155788148477497,-1398159.6853319018,,338.6165244579315 +denovo32,RTVVRRGGGAKKRSEAPGKESEKSRPRADDGGDKTERPGVSADAAGDPPKAGGAERPPVKKDSEDVKRRAEDKPTKGRSG,True,1.0,20,0.35989444380899344,-1388869.3380616405,,232.04064512252808 +denovo33,KRPTDERSKEVGKDAKDSKGKSSPSRKSGVPKAVATRPRKSTADVGEPTGVGDGKSVTSGPDADGRGPPEEKTPPPVTAS,True,1.0,20,0.21172694310691004,-1369269.084781651,,303.5267367362976 +denovo34,EESKTSDERGRAEKKKPGEGAPKVTPPVKDSDRVVTKDDKGAERGAGVAKEGGRTAKSRKEAKDESEPSDDVGKPGGKKA,True,1.0,20,0.24223210013735352,-1391561.9449407563,,307.6215944290161 +denovo35,KVKTVTKSPGKVEVKRAEGTRKPDKKKPSPDEDEGDGVEEAEDVTGGKPSSDDRDEKRVAKASVTRPTSDGKSRDDDSDK,True,1.0,20,0.3130102631244083,-1321589.6424478637,,291.6420245170593 +denovo36,ETVAESTRPSEEGTKEDPEGPTVKERTRPEPTRETAVGEDTRDERAPGGSKVPPPVSEDAVEASESVAGRATRAKAAAAE,True,1.0,20,0.25961113468511765,-1419105.3608363327,,328.40190601348877 +denovo37,AVDVAPPAAVSKEAGVSKGTSEDKDDESVVREEVKTKAGRRRVTGRKDDGSKESKGDTPDSKRKGPKKPDGVTTVSTGVD,True,1.0,20,0.3918604573009653,-1361468.8365078487,,296.2609794139862 +denovo38,KGGDKEADPSVGPKTVGGTPSPSDGKPAPAKRAEGSTTEEPRGVAEGAEVEPTPTDSGKEAVGKPSEREPTGVESKKSDA,True,1.0,20,0.21637549709301157,-1331634.5416057603,,296.710248708725 +denovo39,PTPTKTTPRRPEPDGRSGAKTAEDRRVAKDGPRDPRPVTSADKASVARDDSDGRPKSSKARVTTVDDKKDGKTPEVTSRR,True,1.0,20,0.3478452538721342,-1342023.4651675806,,332.97203373908997 +denovo40,PVKVKEEDPKGPVSPKSERPKAPRPDTESGEATRRPAGTTSPEKDKEESADEDDSSRVTDGGPTRVAPDVDRGVTAGTTV,True,1.0,20,0.2900333470203371,-1414766.7200917166,,338.21360182762146 +denovo41,SATSTGESGGKEKEKGTGGSDGKTDDAVEKRGEPVGTDADEGSTESPGGKVAEEEGSEREKRVPDDSATGEDVGGAEPAV,True,1.0,20,0.19803970149469727,-1348466.2016277576,,322.1828713417053 +denovo42,KDAGRKRRSGGPREPRRAVADKTVKETATDSDRPSSGKKRPTVVDDDEGVEAKAKDEDRKEPVRAGVGARDEDSDVGEAA,True,1.0,20,0.3517229547167276,-1373686.633444624,,327.46021819114685 +denovo43,VKSSAGGRRETPEAGDVEVESRREGDVVTDSEKVSGDAASRVVDEVRGAARVERDVARDTAKGTSAPKERTEGEDGRVKT,True,1.0,20,0.2688515377277837,-1359646.2459115826,,302.4766597747803 +denovo44,TAAKSGGKAVAESSTVVVPGERVKRAPRRTKTPDSGVPEKSPDVKSAAVTEPDEGGSGSPKPDSEVRPVAEPSSSDAVGT,True,1.0,20,0.3349611357474359,-1317861.0736280978,,300.0811131000519 +denovo45,PAVAEPGPAARVKGKKAGRDVAAETKVTKDSARTPSVTTGDASDAEASTSESSSVEDVASAAKTGKEGRTDVEDVGTKDS,True,1.0,20,0.27476780569617476,-1365005.3249075904,,312.9441635608673 +denovo46,EGVDEKPGTKDVGGSPVRTDPDGVSDEGRSRDPARTKRVRVAEKRERKRGVKRGGTETRTEVRTDSGGEGPVKRDEKVKS,True,1.0,20,0.29619457146856487,-1380491.406681373,,329.71140456199646 +denovo47,GDADTAEDKAVSVDAGPVAEEVVRRGAPRRKKPEAEVGVEDPDDKAVEKADSGEDKSASPRAAEGTKEPDKRSRGDDGTD,True,1.0,20,0.21997322048974527,-1333224.1674097308,,302.3515567779541 +denovo48,GARTEPPSTGTKSGRSGEGVSRKDDSTADGPRSAEAPPDVATVGRGSDERTASGAEDESEAVATRRPEVKDTDGAKKDRP,True,1.0,20,0.2785774392502243,-1328209.9859866514,,297.82399463653564 +denovo49,VARSEVRPEDEKAAGSSAPVKRPSAGRTRESGSEAETSAERPPTAKKSGEVTKKTGRGSKRSRGDPDGEAEEPPPRERGD,True,1.0,20,0.25246740656036504,-1339988.0754431114,,222.30510687828064 +denovo50,DKGASPGVGTDEPGEGSVSGAPREAPKPGGSEAPGKGKRDASRKAGKKDEVREAVKVTSPKAKEGSEEVRGSAGVRTDKA,True,1.0,20,0.25692124129731275,-1337348.9045341222,,260.93676710128784 +denovo51,EPGRDVEESKGEPDDSSTSPAGAKRERTDSGAGKGTRPSVEAAGKSPVGEETTPEDGGKDDAGSAEGDKDPEDEPDVTKS,True,1.0,20,0.20710430062219834,-1330511.5856319724,,296.4780569076538 +denovo52,PGREAVTSTRGTVARSSEGERDGPTAKGGPDVADRKEATRTEPAKKVPPVKTTDGSVDRAVRPTSVKSGGVRDVGDSRKA,True,1.0,20,0.27087028922777856,-1346354.799871282,,306.5832827091217 +denovo53,PPAGSSATGSDKVSGEPVKPPTREDKSPEPAVTKEVDESEAESDKTGRRARGTERKAPDPDETTEGPPSRKDPERDVETP,True,1.0,20,0.2693363800796451,-1417805.6372692115,,233.77133750915527 +denovo54,VGPGVSRADVREVSGTTVARDRSSKAEEGGPKRASRGSTDKGGSVDAAVGDEAAAVSKTTETKKGADRPGPPSVPRKKSS,True,1.0,20,0.3161740980872298,-1346979.3251418024,,304.0446517467499 +denovo55,GDGDKKKRARPPTGRETKDGKDKKDVPTGVVEVAKREKDPTRTDAKARDTAGAKVRVDPESGDVSDGDDTSRVEKADKTA,True,1.0,20,0.4654873284067274,-1313731.571060848,,257.84677600860596 +denovo56,APRSSDPATPAKRVSKDSVTSSSAKGVGVGSEVDSTDEVESADTADDTEPTPAGSRAPPPERPVDSTKPRVKRSEGSPKR,True,1.0,20,0.36432205108607457,-1369192.6060203551,,323.78048634529114 +denovo57,EVPEDVEAVRKPGSDREVRPAKVRDTERSDEDPGDPVRGEGRGRGTRDTTVPRKAAETAEKVPGPKRGSRRDVREDRPPD,True,1.0,20,0.3411500574936611,-1415508.6789971224,,333.50479674339294 +denovo58,RDSPETTASGRVTAAVVKKKAPPKGVRGEDTRGGDRPETTRSVGKTTADKASAPKGDAKRKGKGTGSAGTAPKTETRGGV,True,1.0,20,0.35732769309586854,-1384891.0980148925,,294.32799196243286 +denovo59,RKVSETPKSKGKEERSDGVGESGVVDSVTERKPVGGGKSPGDPSEGEDPGSASETGSDVSPRTVGDEVTVTKTERRSAAE,True,1.0,20,0.2859018175688581,-1347570.0336957145,,307.1415603160858 +denovo60,GEGPEPSDPADKSDKAVSTVARDPPSPGAEPSVTSDAKTESGGEGRGADDSKPGADKERETSPPVDVGADVGSSSRSGPE,True,1.0,20,0.15497694348038282,-1350803.1597957325,,298.1282682418823 +denovo61,VKSRETKTPGDEKRTTADKSAPPRESTRVTGKEDESGPDGPSDESVKPDTRPDKEEGTAAGPGAVTERAASKTEDKTRVD,True,1.0,20,0.2341193247848529,-1359423.4016807838,,346.45922589302063 +denovo62,VTERGKEVRTRDKGVVAAKTPSEAEPTAASVDVTEEARRDEEGVTPRKAGESESGRREEPSVPPKRGAPPSASTESTPVD,True,1.0,20,0.34020742866465936,-1365036.0139151684,,305.97537088394165 +denovo63,KETAVRAVDPTPSVVAPASATETDVATRAVSGSDSVADGVPDVSVGDGKVPESSRDEGVREVRSPGPAGPKVRPGSPSSR,True,1.0,20,0.2929158902913452,-1353716.3314845515,,314.4785044193268 +denovo64,PEPKGPGTVEVPRRASKPGAEGDKPASDVEDRTVEAKEGRSGTSPTGERRTDGTEASAVPSEKSGPKVTEKRTGTSARSG,True,1.0,20,0.2619819073612486,-1294042.8975345816,,302.07314705848694 +denovo65,RTRVEDRGVDGRDGVKSEPESVRKAAPTRSPDGPDTVRKGVGDVGDRVGAPVVTGDKSGSDRTPERPSEGGDKVAVAPER,True,1.0,20,0.24117421973227954,-1302748.7918606915,,269.74709033966064 +denovo66,ETDDAESVDDKEDKAGSEAKGSVDKTGKSTSKRSADDAAKGAKTASTEVDVGSKVSTTEPTRSAVPGTREAASEVGKTVK,True,1.0,20,0.23835810590425116,-1322570.4516668988,,307.7159402370453 +denovo67,SRDEATRDDDSDETRDKPTTGKKPESSRGDSEVRPGDRATAKAVGSVRSGRRTRAPPSGKGDPDDDDSVTKEKEKAVSEV,True,1.0,20,0.20210858743834428,-1339740.626426284,,314.4368841648102 +denovo68,PPAKVEPAKKKDTEGRGTSEARSVAAAPSDESVTRETKTAGRSTTADSPTRESEATVRTDTRARSAPPERVRAERVRAGR,True,1.0,20,0.35876209204763243,-1389263.3858180188,,308.73240089416504 +denovo69,KDKREPDVKEVRTRPDSTPGRSKARKTPPDPKPADERDDKDGVSKVVPTEVRPTKTVDAAVDPGVVDPVVSGKSPTGAGK,True,1.0,20,0.2830829860726458,-1359282.8514482242,,221.59773182868958 +denovo70,GDASVPSSTSTADSSTAAPKAGTTEDKVGRPRGPKDPTTARDSETADEKDTAPAKKEGVARKVKTDPAKPRETKTAVTVG,True,1.0,20,0.31280075734329105,-1365724.3802668133,,310.88028621673584 +denovo71,GVVDRASTKAREGAGTEPGGKAGPVEGDSPGRTEAVDSGSEVKTSSTPGEPETVDRDAVVPDVKASKAPRPVTGSTEKDR,True,1.0,20,0.2544916777171983,-1324749.7380883133,,223.34066438674927 +denovo72,AGVESAADSAPTDVEKESASATDPERTAVETSPAPTEESPTRATTTDVGEVKTDDEEAEPDVEAVRRAVSTVKEGKKTRT,True,1.0,20,0.274085222180553,-1309044.1559757637,,291.7383859157562 +denovo73,DGPASTDEERDDSPDVEEAESAEDGDGVVTDPPERSEEGDVVAPKGGARSGVGVPTKKRSAGSPETKAVVRVSTSKRRRD,True,1.0,20,0.28325352872741155,-1334960.5977738344,,219.81997299194336 +denovo74,STPSAEDESAKKDRKVVPGAEGTASSKDKRKPVRGKVAADVERDTVETAADTRDKSSPTPDVREDDPKTPRDTVEGTGAR,True,1.0,20,0.3746516242493915,-1328046.918262703,,318.6110854148865 +denovo75,VVAPPKEAEKDATRATKRTDSVKSEPKRAAPEDVRDSVPASDEKRPPSDRDPPEESGGATSDGRAETPSEDAGSEKEVEA,True,1.0,20,0.1034735503952495,-1379251.3628426187,,296.5980603694916 +denovo76,ARPDGSDSPSGRGEASSGKRVPGDVAKSEASDVSGEVSAKAVTETGGRSSRKKPPEDSSESDEPREVRGREDGPREEVVK,True,1.0,20,0.3501093914252278,-1371281.9709874906,,224.6395275592804 +denovo77,KVRPRTGPKGDVTPVVEKREESVSDEKEVKTGAKVAKEPPSRVPVEARPEAVETESVAVDAGGSEATTKSRKEGETDVVG,True,1.0,20,0.22455335177253163,-1359102.608353438,,309.5442090034485 +denovo78,PPTSVDRSPGGEKSKRTRKTDKAEREAGGEASSSKKGGSDGEERGPRRAAADGGPKTTVDPSSGATTKEVVTPSEPGSSS,True,1.0,20,0.3066926913575238,-1394454.0601711774,,304.2246742248535 +denovo79,GSGATGDDGGPDSGPAETDGPSADVTSRAADDDDVPTDGPSRDDSSSRGKPRDKKKVGESVGDGAAPKAPSPRGPEKTSE,True,1.0,20,0.2751591090595257,-1319446.8899960672,,214.8716013431549 +denovo80,KGTDEGPVSRGTSVPSSEKTRERRGKVRKAEVDKGKEKEGADAETESGKVRKAKVAKGKTKATVDKARRARDEETGSEEA,True,1.0,20,0.3740534831372834,-1336842.4515460555,,331.1084475517273 +denovo81,TRSRRPAVPSDEGKGKASAVGVGAAEETVGGTVDTDDKSAETSDPRVRSADGPKAKSVPVSTGRGEVTEKPRPEVRRDKG,True,1.0,20,0.21537546496493354,-1368454.768702659,,323.6220214366913 +denovo82,PGDTKVGETPGGASTAEAGSRTADAVVEDEKERKPPKGEARGDPRTGEKEGREGSKGPPRSTRRVASDKSSVASKKVPDG,True,1.0,20,0.25538847013294264,-1335800.6724880817,,315.37675619125366 +denovo83,RAEKDGKRPKAADTRRVKSRETDTSTTGGDERKTVKRRGPESRAAEKKTGKKGGGTVAGDRDPDARVARREDDGPRETSE,True,1.0,20,0.4259464147633981,-1362907.3604776752,,341.03587794303894 +denovo84,RPAPVDRSVEVERTPEGEPTGVADEEVVGRAESDAGSVKPGGEKRKDATGREGVDASAPEVRPKVDKDAPPDTKVTPSKP,True,1.0,20,0.2369149788002909,-1344267.2824487744,,283.00996685028076 +denovo85,GTPPPDVSSVPVEPTEDRSVPVGRKDEKGATRESKSASDARTGEEPEPSRGKVSPVTSPKKVSVETPRSAKTRKPSDREP,True,1.0,20,0.21792838452623306,-1305527.8274725704,,255.9827585220337 +denovo86,KPPAKVGVEDTAPAGRKVKGTADVGAADGVGTKEETETRDEVDKRPSAKTSGTPPRGGTSRGTRSTDAKDKVEETSRVKT,True,1.0,20,0.3727597122064118,-1374476.1334586022,,310.4142758846283 +denovo87,DADGKRAATKTPEDDVKERAVDGARGGEGTTRVVVRKTATEETSDATRGPDDVDREPEEATVRATTPGSERGTAPETVKA,True,1.0,20,0.30292457415175383,-1429134.7103163798,,317.35125708580017 +denovo88,PEDDTAKVPAGSEEVSTSPRGDRSTVPVAEKDAPEETGRGTESEPSGDTRKPRTKASVTEEPVAGTTDDTTPRGGPVTGK,True,1.0,20,0.24373496421663604,-1374500.694931796,,302.9318993091583 +denovo89,VDDGSDRSPSDGKGGEARGGTRESERRDPRSSSADVTKDDDGGEESRPTGRAKGPVPPTDTAETESPPGRRVTGDPSTDS,True,1.0,20,0.21654287784813478,-1307834.6611926183,,277.1356825828552 +denovo90,PRTDVTGSDDVPEAPEAPVTAAGTAASTEPEVRSGKVGDTEPAPKPADRGVDGRDSAVSVKSSREGPGVEATSPEPGTVV,True,1.0,20,0.24934037335342638,-1343958.2584107388,,269.4028480052948 +denovo91,DSKEVRKKARTSEKDAVSGRKPVSASAGRAETDVRTGGPTPEERAGRTDEKKSVPEKPDTRPVRAKSTESKTSKTGGTVE,True,1.0,20,0.2619862383744503,-1365100.9584714642,,320.40390610694885 +denovo92,GPEVVVPTGTSPGGEEGVRGTVPPPDPRDTPVVRTGDDSSGSPGETPKSTTSTVPDAGEVPSESVAADTSPSDAARARAR,True,1.0,20,0.16595000907147947,-1381980.699020962,,319.4748704433441 +denovo93,APVTKTDETADDRPETEADATDRKDATGVVETEKKGKGATDESAPRGASEEVRRKEPKRPRAVEPRVAETKKSVRAVPKA,True,1.0,20,0.3236436999637137,-1323027.8057153134,,295.7131350040436 +denovo94,RTAAVSRGRATPGPPAKARTDKSVKTTGGERKVSRDATKSSSARKTPEKPPSGDAASSPDATPRPPTVVEVKAESVDTPK,True,1.0,20,0.41908984152656803,-1436683.71391197,,374.20435881614685 +denovo95,TSPPSSDPTTDEESTAPSKREGTKGAPESSEKVPASSPTDRKGKVVDGPVPGRRTDVRPSVGPRTVSTVGPGKDTSPRKK,True,1.0,20,0.2251476979244081,-1350008.321578926,,307.5450692176819 +denovo96,DGVASPSSRERRSRVEPVEGTDATSGGTRARKAAADVDRKTDATVDKEAPDSPVPAVKTPTEPEKKSVPVGTGDASDVTK,True,1.0,20,0.3663800598626193,-1378111.8800066116,,316.7051725387573 +denovo97,KRTRDGKGEGRDGDGRDRKRVEVSSESDDGRRTSKSGSKADRGPDEVDVGSRDPKTARADREKKVAEEAPDASDPVKKPG,True,1.0,20,0.24062566385203815,-1387516.6031677462,,328.14693880081177 +denovo98,RVDKRVRVSRKTEDDESDSRPATSDDSGTRVDRSSDRADSDESTATTPGGAVKAAGDTEDRSTETEPKASVASGSETASP,True,1.0,20,0.20418013920647543,-1327469.2036080086,,341.2677044868469 +denovo99,RSKRPPDKGPRRGSGEVRERESPRSSETSVARSGTPDRAAKAGGTDSDEKRKEPGPTRPPVAEAVDARERVTATTGRPKS,True,1.0,20,0.31886972141886,-1383762.7964833586,,334.17957735061646 +denovo100,PVGKGGPDVTGDDGGPDEDVGAKKTPTKVKAVKGAKAPRVRDEERPGGVVRAGRTEPTDTVATSSADVDTRDTTGVRRAP,True,1.0,20,0.28202501954644804,-1267486.7429567466,,283.4487216472626 +denovo101,RTTRASSVTEAGDETEPGRGRPEGTDVDDGSGKRPTTVSTKAATGAGSPKVKKGDSAEAGKTTSEPKASAATGKVDAKGV,True,1.0,20,0.3937342636721113,-1366584.6940747744,,294.7089228630066 +denovo102,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,True,1.0,20,0.24123362129448228,-1309409.335198234,,292.73817467689514 +denovo103,AKDRDRSPRPTKPPDGDSATTAPGGRSGTAASSSVTVTRGVSVPTKATKRADESVGTRGSSPEKKREVVGKDVPDGSRGS,True,1.0,20,0.3149698241864499,-1332715.4336731588,,315.3206539154053 +denovo104,KRADEDDASAPVEDSEPEPKDKPGSARSPVGDTKGKKGPPPKEAGSAEAADTERRRDSGVTDGEKSVPESKRDSSKRRPV,True,1.0,20,0.3528314475463787,-1320238.119632438,,343.86886644363403 +denovo105,VVTSSTGVTKREADEREAPKRKARREERDEAARRTSGATVASGVDASDSGGPVTGVGRDKEKRPDERGAKGRDVVTKGGK,True,1.0,20,0.37913125328195557,-1395927.6485104698,,283.72119140625 +denovo106,RARAARKGPDSVRVDDASKSTKPRTEVPETDARPKTTPGGEKVGTGDVVPPSAGGDAAGPSRAREASDRAGRVRVTPPTS,True,1.0,20,0.3888926902256772,-1367593.2055794264,,300.4927272796631 +denovo107,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,True,1.0,20,0.31367577809287606,-1398130.1618680018,,320.3169825077057 +denovo108,KPAEDSGRTSTGRDAEEDVSGTRPEDTRGSVEVARKEADDEPDTGAKKTKKRVPKSPKKPKRETPGGVPPERSTSSEADS,True,1.0,20,0.32209421255036397,-1354954.3475467556,,311.50289607048035 +denovo109,PDPSASGTRRDGSEEPGDPTDGVASSGGVPDKGRDTRKVTGPEGAAKPDTPKRTAVPDKTKSGVDDRDREVKTDPVPDGR,True,1.0,20,0.4303571547688135,-1368729.3677630455,,320.99705266952515 +denovo110,DGDTTRSDGKERGKTKRDGKVVRPSSRVGRAGEKTGKKSGETVATAKDSAAGKAKGEKTKAVTPVGREGPPTDRTGRSSR,True,1.0,20,0.41354376738671234,-1365315.3520727626,,271.7157254219055 +denovo111,SVSVRKSPRASVESETRKKSPVAVGKVKVSTERAPEDTEVKDRDSGRPAVDKVKKGGRAVRSSTVPVPRVSGGRSDERTP,True,1.0,20,0.42183239124680344,-1397228.52691299,,300.3843674659729 +denovo112,EDPDPETPVSETRTSDDVSSAVSEGSKVSSDPRADRGERDDSTAREPAVAPRKSATPATGTESDAGPADSPGPKSGRDAE,True,1.0,20,0.19661966250799198,-1319492.4028980918,,298.7244074344635 +denovo113,PAVTSKKDAGKVAADRPVEPEVGGVSDTPRRDGGAVVEVRPRVARSRSDDVSSKSATKVSDTKDAGSVKAPEAEDPPSKR,True,1.0,20,0.2621880091698351,-1343876.725351992,,226.2493782043457 +denovo114,DRVREPSKSKRGVSRARKRVERPDSGTEDPDPESPAKKTPEPEASRAVGSRGDPSPRRATPRDDRKKAVGETSRDRDAEK,True,1.0,20,0.4394502610267897,-1349774.588794161,,253.83671116828918 +denovo115,KPKGAKVDRATDATDSGRKSPRKVTEGSAAEPDPKVPERKTPRPEEKSTKPPKRPPVGRAEGDVTGDRAKDVDASEAERT,True,1.0,20,0.30002905434394667,-1361418.9662563156,,280.35249495506287 +denovo116,DDVRKKEDTKTERTVTKVKGTVGAESTGATDSAEPKERRGRGPPRTKPAARTPRDPVTVEKADTPGKARTTGPAPPRSTT,True,1.0,20,0.4770758831986795,-1377017.751099149,,275.14277029037476 +denovo117,PDRRKTSSPAKDTVAPERDVEKGSSRGPAVPKSKDEKTETTSSSREESKDSVSSPGASPRDGPRDKAGDGVGESVEKPGA,True,1.0,20,0.2821562706011612,-1308959.7264747021,,312.3918740749359 +denovo118,EPVEEKRPTSKSREGAPRAPAVVGAASGRKSSVESDPRAEAKDPSVTRPTSVSPKSGAESSRSRARAKSKPTKKVAEEVA,True,1.0,20,0.3795548067974094,-1327029.3807194924,,326.9978504180908 +denovo119,DEAGPGKSVETTTAVAPAEPSADVDPEESVASDAADKRARTKDDEVTGEPADDGRSAAEAEGAKRSAAGAAKTGEPPGGD,True,1.0,20,0.1731429305858261,-1309951.993343498,,299.5244040489197 +denovo120,DKTDTERGTGSSPKGRSPSKSESKASKGVEEKDEEKADAAVVSVKSRAPDAKKARPKVPEAGDTSRATDDDSKDSKGEPR,True,1.0,20,0.37693951858947666,-1317801.5896795117,,261.62794756889343 +denovo121,KGKKPREPTEGPDRPAGPDSEPKVTKSSSSGSAVRARPRVTADSEKTRVSVTSVPVTSVRTKERDVDKTVAPETAVTTPS,True,1.0,20,0.25348463366457535,-1396542.400615904,,328.56105494499207 +denovo122,APVTAEDPRPDARDSGETPSPDPGKSESSETRVGSKKKTAKRGPRKKTSPGTSVEERERAKVPGVRKGRGDPEREPETRD,True,1.0,20,0.3048285195426655,-1320892.5690316479,,278.38609886169434 +denovo123,ETATSDTKGEKPPESSPGPEVTERGDAGSADVEEDVGDTGVERPEEVASKSATRKATATEKPREKSSPDETKAASDGAAA,True,1.0,20,0.25858001590448876,-1368812.2643230401,,230.6374592781067 +denovo124,DPKREDDRGDDTSAVSTGDAKDGGARTRPKSVGEERTVPPSDEDGPTKKRRDDGSKRDATAGVGTPEREETPSTARSGGS,True,1.0,20,0.2773353124627388,-1337653.3935397891,,335.68515157699585 +denovo125,RETDDDGEKARRAVGDSSAPSEPEADTSSVTGGKSASETSVDKEVDREVTSSSRVPTSTDDGDDSPKEDAVSAVSVVDVP,True,1.0,20,0.13287030027431615,-1280086.3120541067,,283.571946144104 +denovo126,PPGGPVPSKGKTETGAEKERSATRKVREPASEERASTGPDDSGEDERKSEAKTGPRDEVRTKASKAGDEGSRDKVPDDKT,True,1.0,20,0.25902084350298193,-1344942.2498798787,,311.7595102787018 +denovo127,KKEEAGTSPRGPVTDEGTRPVAARKDDPTERKRDTADDRAKRVEVSSRGRRPRSRPVRTDRRRKEDATARREETKGRGAG,True,1.0,20,0.37696830795332603,-1416688.8426634995,,344.9704089164734 +denovo128,SRGDSTRVKRRDTPSKSEDRSPSAREGRSKRVSVVGEPKSRTSGAPAPGKTGDPAKEPEVVEDTRRASKPSKVPTEGAET,True,1.0,20,0.24908335831634157,-1316877.0661194902,,293.2696568965912 +denovo129,PKPEKDTAEEVKRSSETGKSRVVVPDATRSRDGRASAPTDSRDSPEPDVPEKGKPVGPAVRRDKAPGRAGDPPTVKVRTP,True,1.0,20,0.4249774414659366,-1357141.2235188594,,320.0481336116791 +denovo130,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDKDV,True,1.0,20,0.20555002452275914,-1297601.9768391787,,309.43309354782104 +denovo131,GDDTSDAPRKTKPVTGGPKTTAGEEESPGRKRSAPTKSGTAAGVPDGVRPSPGEVVKKRDERKADSAVTTPPPGPKDSEK,True,1.0,20,0.44900742181886494,-1382738.9473408798,,274.82052636146545 +denovo132,KKATPTGTKARDATRPTGVKTKPAGEGARETTAAKKRARTVRVSGRDRADGTKSDVDASKGGPEKRGRSSPRASDVVKRS,True,1.0,20,0.35045175321802335,-1318346.0085945285,,301.350777387619 +denovo133,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,True,1.0,20,0.35980333885124877,-1229240.2136154633,,269.83485984802246 +denovo134,ATDTARPGTDEREKTTSEEVRVEGDSEADTPKTKTPPAKTDRAVDDTTVTVAAAPPGVVRRGGVGTVGRAREDAPEDSTG,True,1.0,20,0.25820789667350313,-1347627.4783036187,,282.0397992134094 +denovo135,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,True,1.0,20,0.339507166633499,-1302108.1933987245,,305.64632844924927 +denovo136,EAADVSGAKSEDVKKGSRPDTGGRAAPGDSRTARPVKEVPGDPKDSSDGPRTSKVDDRVSKSDSEKETAKTPAKEARGPE,True,1.0,20,0.2979466893119078,-1359094.932902848,,275.72517442703247 +denovo137,VVRDKEPVKRASSDSESGPVDKSVTGEPPRSETPRTKVPTSGKRTPGAADGGTGKERRVEVEKPSSVGASSVEGAGEDKR,True,1.0,20,0.3307500170721704,-1395178.0532726278,,287.9498555660248 +denovo138,DGAKTDDVESSGAAPTGSGDGSKDAPSSEPKGDTTSRKTRREVPVEAPPDRSGGDSKEPVGRRRVEEKTEVEGPDPDDSK,True,1.0,20,0.2925101849272333,-1372057.8283901692,,291.1560502052307 +denovo139,GKTGGASPPEDAEDSEESATPDAPDPASKSPAVESEKSGSAGESTEGVKEAGPRTRDKATTRDPATGEKPKGTSEDDGKE,True,1.0,20,0.29805104496553847,-1270167.5069168443,,278.76146817207336 +denovo140,GTTRRAGGSDTDTRSSDTTAAGPKAGDPKEGESKAPDRADKGKDSRPVVVSDKEPTVAREVPTVTEAAPVSSDDDEGRRG,True,1.0,20,0.15256924760379667,-1360725.5403664473,,324.0860414505005 +denovo141,KPVSEAVDDAKVVSGTVTTEKRVPEAKSGEESRVPDTDSKDGKPSSKDTEKRPVREEAVTGGKARDKESPSGSRKTGDAE,True,1.0,20,0.27225519454968927,-1323068.3019731455,,297.0936965942383 +denovo142,TDDKAEKGTTEDRDDKRGEEARSSGDPPKRGVSKDRGGTETERDDKPPPRGARSPEETEDDRPRSAGDSVRDETTAPGVS,True,1.0,20,0.16720171622870908,-1365061.1542161652,,307.6417911052704 +denovo143,DTSAPRPATGDSETEGSDAADSGTGSSVKVRPDRKSVPDEPPTKDRPGPSKSEGSRREDPTVEKADTPRDEAGGARRSSS,True,1.0,20,0.2952808718618827,-1354627.5190938618,,305.0123517513275 +denovo144,KATDDTSDSEVVTGASARAGAAKRETKTKRDRRDASVKDVTSGTKPASPEGPPVDVSARPPDKRPADGTVEDSPRVTKET,True,1.0,20,0.2662541611678394,-1324309.0160740924,,304.52585649490356 +denovo145,DKSKGRSRDDTETRAEPDAGKDRVDDKTKTTEDASAPAPAPRKVSSDARRRGDAKDPRKDAVSGDDEPDRRTKTVGKTGE,True,1.0,20,0.28929233107797814,-1348748.785409551,,305.95990777015686 +denovo146,KVDKDPKRSGKAAKRKPDKPRGGSTAPEVGKTDDSKEGKKAGKKSPRSSVSKVGDRVKTDAPDRRSPGSVGPEAPGPKPG,True,1.0,20,0.3648297183762962,-1367687.587172357,,322.9922754764557 +denovo147,RGSGETEGDPSRGKSARVDARSDREAPEADDSGPGSVSKSPAAAGSSAGSDTSRAAEGPGSEDASRKVTEAVSAPKRGVT,True,1.0,20,0.2556920200741982,-1349358.0206395092,,301.2017138004303 +denovo148,GVRAPAADDPDPKAEEPAVAAVAKDVEAVKDPKEEKERGKRPTVERSRTPRKVESDSRADSKRKAPTKTADPRTPVTAGG,True,1.0,20,0.38223127016315495,-1353613.9273163858,,328.8604507446289 +denovo149,GDRSDPEVRTGVERGPRKPERVVPSTRPRVRADTEGRDREAKTDPRASTSRSRPPRRSSESGGGRVARDTVGDPKVDTKA,True,1.0,20,0.3469005442152783,-1315218.158388209,,301.15831542015076 +denovo150,GEVSPRTPKDDKASPDTVDPPVPKDPVTVVGARGSKVSKPKPKDSEAVTAKTPKGVGVGSGVGARVPRDKSDTDRRPGKE,True,1.0,20,0.30146430727469803,-1355025.3200057806,,307.03078961372375 +denovo151,STETPPSGDDPPRKESTSERAATPEVVESPDVGPEVKVPTPKVEPAKEKTVARATRSTRPRKPTAAEKRKKAAPRVAVRT,True,1.0,20,0.3848551976746777,-1342390.5054519023,,252.70352292060852 +denovo152,SGDSKKSPGVPKVVPVDDTEVVEGETPGRSAARRSSRSAPRTPKVVVDRDRDSPVPGRTTEKERRRGAVVADEGTRRAAP,True,1.0,20,0.398203057631777,-1364823.6940242797,,305.32444953918457 +denovo153,RVVGVRAPTADKASTSGGDGVGKDPSDSTRAAESARPGTSEVTKDGSDVAKEVTSGGERRDVRRSGRAPTKVGAASTEVV,True,1.0,20,0.21864401885048818,-1385239.89433053,,350.14752411842346 +denovo154,KGEGSDPDPGVDEKASKDKTTTPTVPSGRGVRRREEDKVPRTTEVDSDRDAVTKPVTEPEDERAKDKESDAGDGVRSAGD,True,1.0,20,0.16499925812576258,-1424133.0458085665,,324.3184907436371 +denovo155,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTAATGPT,True,1.0,20,0.3000524099119222,-1341445.5447560116,,309.4599435329437 +denovo156,TEVGVRSGRTKSSSTRVPSPRRPKTPKKSEGAVGEGGKSAEGRKDEPKTPPDGEVDTKDDPSSGKGDESVTDEDVTVATK,True,1.0,20,0.2819502606010792,-1334509.1072308966,,296.7320022583008 +denovo157,DGVVGASEVGTAKDAGKKGADDTKPDVESTGSEVATSAARADAESTSVSTPASDDDRGVDPASGAEVRTSKRKERSAAVS,True,1.0,20,0.310156327525718,-1266259.4723453205,,300.95885848999023 +denovo158,TGDTGTKTRGSETVTRSTVVSPDASVSAKGGPKPTSDPEEERKRVVPGTSVGRVTREGTAGSVTKSDPVERSKEERGDPA,True,1.0,20,0.4377518246145519,-1314545.4919477454,,262.96940445899963 +denovo159,APEPEGKTGRSAVEDATVPEEKSESGTTPSSGVREEEDDSRDERGSDTVPSKKGTAAPAGGKGVKDTKAPKGVSGDAVAG,True,1.0,20,0.2962357364631706,-1347453.0957515708,,220.47868394851685 +denovo160,ASPVERRRESVAPEEVKSDDRVASDVRDESKDEDAGSGVREGKDDDKTPDAETESGTPTVRKGTDTVVAEESSREVRGRE,True,1.0,20,0.25274446490906494,-1357404.545368752,,304.1168706417084 +denovo161,GEAEVRVGTPPEKSKRSVDGDDTEETKRPATGKKDKTVVGVPETSEPVTADPEDRAKAGKDEATSRSDETTTPTADSKAS,True,1.0,20,0.18505153407077155,-1361727.743032898,,307.93887305259705 +denovo162,SRRSTDGDPVDTVKDGEVPVKAETSGVASSRKPPRRDPAKVRTTDARPGTETGRRSADSDRPKSGPTKTKTRSTEESRKD,True,1.0,20,0.2606724399442343,-1404478.1729929182,,307.7840578556061 +denovo163,GPTKVSEDSAGPRESATDGRPKGKVGKDRVPTPAPVPREESTEPKDERSKAKGDDKASPGDERRASVARSGDVRGDVPEV,True,1.0,20,0.3886625194430504,-1368481.7925756772,,274.33057165145874 +denovo164,PVAGKGEARGTDETPVERSAASKAKETGSVGKGSDREDKDAVGGKSKTTPPEPAETRPKETAPTTKDPVEGKEDTEEKTA,True,1.0,20,0.20826335220086006,-1314087.8486750459,,292.0377743244171 +denovo165,GPSEDTAKRSSTPDGVGPKAGPEEDGKVVKVKRSADGPGGGTVSVTEKPPVKAEGKTKTRTGSGERGTRGSGARPDRDTD,True,1.0,20,0.3503008147498157,-1339763.2384579433,,296.5714728832245 +denovo166,EGPSPAKPSGVKSRVTSGTETVDDDSRTPSEATADSVVGPTAGRVEVSTTGPSRDVARGTTVDGDAGESSDVKEKEEPAR,True,1.0,20,0.32051906053587953,-1324265.6070321612,,306.984495639801 +denovo167,DADKKDRGRSAAKTKAPVDTKKVDDTPTKPESKGSPSKEASDDVKVDPTVDSAKGAVPVAVVGGDTEGKESSVTKDSRVA,True,1.0,20,0.36654139077396775,-1320595.9025745904,,301.11236786842346 +denovo168,KDEGVGPSTDDETSSGKVVKDASPREVVVDTRTTVRVEEGADRTASKTDAKTKVGTEPGGDKDKEERAEDAEGVPDERGS,True,1.0,20,0.2756368632838028,-1413360.028382453,,311.1326746940613 +denovo169,PSDDDTKARADSTESTERSEDGKGDRSEPADVEVTSRVDTDKSTARDTTAAKTRVKAKEDVTKTTTAKTAVVAGADVPDD,True,1.0,20,0.2265259448221618,-1330295.2707783892,,306.48617911338806 +denovo170,APSEGAKTTVEDKESPRTEERVEKSRADAAGRATPRPEPRVGVRKAKKADDKEGDDATDPEDTDSPKKDEEERTRTPKAG,True,1.0,20,0.3059108267579897,-1303378.5500420034,,293.6759684085846 +denovo171,VAESGVRKPRVRRATADPDVKPTAAKVPRRRVVPKSKDSSADEGARAPESATSVASEGVAVSERADDAGGGDARKPPTRP,True,1.0,20,0.39829528349303506,-1246915.332448551,,276.9062156677246 +denovo172,KVKVTVGARAEDGTAVDSPAVSAKSVDAETRDTRETPEPDGTKTARRDRETRSSKTRDVKVGDRDDEGKKVTSKTTGSDP,True,1.0,20,0.24251318673871053,-1341140.5442264413,,312.6669669151306 +denovo173,AEKPTTATRKDRAPVEDVGGVPDTGATTVRPDASSTRKPPSVARGKGATDGSEGVSVRTTSVDVGTTAREARAGRRAPEG,True,1.0,20,0.36135220203242635,-1328051.7145972191,,305.3050832748413 +denovo174,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,True,1.0,20,0.23491455502944336,-1395645.3823419118,,310.05083107948303 +denovo175,EPKTVVDAVTGVDKKETKTTDGVKSKGEAGSRTPSPVPDTRSKGKPASGPRKVEAGTSDVKSGKSTPATPTRAGDPSGPS,True,1.0,20,0.2496238271806824,-1334111.383520848,,322.6404058933258 +denovo176,SVPTRDGSVDESGVDAADKARVGAASGVVVDASVEVAKVPPGVEVRATGGSTTTTVKRADDATSPEKSPDAAVVSKDTDD,True,1.0,20,0.24564763777252044,-1391580.4521561628,,326.2859396934509 +denovo177,SVVATEKGDTDRKVRRGTGESRVEAEDEGKTADSEATSPAPAVAAAVDGSSVTGTVESVTDKKSKPEDRSDDKSSGAPPE,True,1.0,20,0.33751386169972025,-1327163.6786155642,,289.93622374534607 +denovo178,EKRRREVVGKDKTKGKGGVTREADGTKVAVSAGEGKRRVERTETVGRTSVKPVVVPAKDVPEATRDETVKESDRARSPKT,True,1.0,20,0.33558183813962583,-1380805.5730148933,,328.9907741546631 +denovo179,EAGDVRAEGTGEDPRSEGPVTAASREVESAGSPARKPTDPAVEGTSGARPKKATPRTEDVRGGDAKDVSKPKGSDVDPEE,True,1.0,20,0.3251493340013152,-1368929.113905757,,309.24598264694214 +denovo180,DVERAEKTKKRGVPDGASGAKKRVKVARKRKTGRPKAGVDVVTTATTAPKEAVGPSSPAGSGEASTEPTRVVVGDASSGV,True,1.0,20,0.335900024701113,-1311368.774694091,,314.8322820663452 +denovo181,SPSRKKVSRDTGAKDVGAEGKSAADAEEDEKKVGKDESRSSPSTGKKAKGTVTRVAKSSVRPRTTEATPRTVKEKSRVVS,True,1.0,20,0.4230299366348412,-1388103.8490774217,,316.32129883766174 +denovo182,DPTKDTREEGPAERPKTRSVESPEESDDAKGETRPVTGSPPPPDKATVGVAPSEVTSSPDETPKGSERVPEKKADETKTE,True,1.0,20,0.20591726145495054,-1306717.6441650018,,303.6990702152252 +denovo183,RSAVDVPSTVRGSPTDADSDEGEDGAEPDDVRPERRGAETKATGASDEPVDKSSTRKGVAKVSGTKREGGEEPKSSTKDA,True,1.0,20,0.3708125000108705,-1361465.7053721955,,298.5133032798767 +denovo184,TTETTSPVSEASGRKSDRTDKDVPAKVAPRAGAKDEEEDESDTEKRGPPGSDAKPTARVKPKVSATVVPEETTAPSVTRG,True,1.0,20,0.18482668844888617,-1384161.8851691396,,321.59797382354736 +denovo185,VVTADSAEGEAKKSKKAARVKVEATKVTRTTSPGGRKGVADSSSPKGDSTPGRGVKSREKRATEPPVPTEDPVADERGDS,True,1.0,20,0.4140236753401476,-1370324.302261196,,287.5532155036926 +denovo186,VSGKSGGKDKRRARAAGKVSAPAVDPAAKERTTPGKPAEDGRVVGSRKSVKDADSGKPVPEPKEPDEARSAGEPSSEGEA,True,1.0,20,0.29531483634943023,-1293969.31785316,,290.5078248977661 +denovo187,TRVATGEVVVTKTEDVSTKEPSRPDGSRGKTAPTKKDPESKVRKKRATSGTASEVAAPEAPPSVKGREGRATGPRVDPAG,True,1.0,20,0.3961698090376585,-1428824.0815904278,,313.1699059009552 +denovo188,DKDRSAKKEVSSRAPTTTETDAKDATRDKAESDPVKKAGKTGGSPPGDVTPVSKDGRDSADERKTKAVTAADPVAGKVKV,True,1.0,20,0.3551339934998142,-1394243.6335860419,,320.10807824134827 +denovo189,PKVSKTVAATAGTERETKPRPEKSSAKKDVEEGPKVKARDRSPRGTAEVVESTGKEGSDVGGKVPGGTRRSSSADPADKP,True,1.0,20,0.35278207061792416,-1363023.8734387963,,308.48902583122253 +denovo190,ASDVEEREKPKEKPRRRTSGEREVPVEKKRGPRKETVKDGGDVVVREKRDKPGRKDGVTRGPEGEGEAVREDASVTEESR,True,1.0,20,0.31789025940258137,-1319942.7277464678,,300.2466537952423 +denovo191,KPAEPVVDTDSESVPASTDVARAVDEGDRPETDAPSAPPVTSAPPKGKEPVPGAAVSKSPEKPPVKKVVKPRVPREGTDD,True,1.0,20,0.2387870295771748,-1344819.8306267487,,341.7424612045288 +denovo192,DGDSGTSERKPDSTDGTPVEVSPPASSVKDSRSVRKEKADGDRTEGKSTVPEDSVTTTERDVASVTSVTKVVEADTPVSV,True,1.0,20,0.36039167906380326,-1335490.3052101436,,333.03956389427185 +denovo193,SRDTPGVVVDEEKRERSKGAKGSSDAESGDDTPGTDSSKPAEDKGRGKPVPGAETDATGDEASTRSTSKSKATKASTPGV,True,1.0,20,0.3025964432260493,-1302068.0847051397,,297.752338886261 +denovo194,REKTTTPEVSGTTDDSPKVETDTKGVEPDEPSEDSPGTRGPKKDADDVDKEGDGASEAKKDKVPSATVREPKSGEGDKRD,True,1.0,20,0.1836333461004701,-1383113.1153371243,,310.87187027931213 +denovo195,REAREAARPTKRSREADVSTKPPSEGPPGEAARREASKDRDPRRTEVPGTRESPDPSERGETEASEPERVRGRKGPETVV,True,1.0,20,0.2786873640993385,-1341505.7494439338,,327.44934248924255 +denovo196,RASPSPPTDTEVGKDEETDPTKVPTPEAAESTPVGVPPAGARGGVGVSDTSAAAGRGVAKTEEEKEAVTAEKKEGSSADR,True,1.0,20,0.3553864701226016,-1304898.627296772,,285.65064120292664 +denovo197,ASPADPTRETEADRVEAPPGESKVADGDRGTAGSASVSKGKKGTTTEAPEDRSDADTDAGGVTTEGAPVGDEKVVAPDEA,True,1.0,20,0.21230001338068932,-1337673.1790265844,,280.08988070487976 +denovo198,RDKETPKRGGSDPTETVEATESRKRSARKAKPVSKTGVKDEEEETVESEDESGGKVTRPVRAEDGAEPTASETEEVTPPK,True,1.0,20,0.32380795803575885,-1314331.1210465792,,293.1733853816986 +denovo199,DAAPGEPKASEEDRDDDVPDEGAREGGSRVRDRDPAVEKVTKTSDPPGVVEAETTKDVSTEGDEVPTRETEGARPSTTER,True,1.0,20,0.25987780592868215,-1286897.8054241503,,282.76361298561096 diff --git a/validation/anchor_2LYZ_r50.csv b/validation/anchor_2LYZ_r50.csv new file mode 100644 index 0000000000000000000000000000000000000000..3fc93a8f194b3284692b7ec69f95d4c2ccd3e5cf --- /dev/null +++ b/validation/anchor_2LYZ_r50.csv @@ -0,0 +1,2 @@ +pdb,n_res,native_7_298,ph_lo,ph_hi,stable_ph,tm_pub,per_condition +2LYZ,129,True,2.0,10.0,2;3;4;5;6;7;8;9;10,75.0,pH2:SSS;pH3:SSS;pH4:SSS;pH5:SSS;pH6:SSS;pH7:SSS;pH8:SCS;pH9:SSS;pH10:SSS diff --git a/validation/anchor_others.csv b/validation/anchor_others.csv new file mode 100644 index 0000000000000000000000000000000000000000..52627cb12b5a26e059a69bf59b3ff64878778744 --- /dev/null +++ b/validation/anchor_others.csv @@ -0,0 +1,4 @@ +pdb,n_res,native_7_298,ph_lo,ph_hi,stable_ph,tm_pub,per_condition +7RSA,124,False,nan,nan,,63.0,pH2:CCC;pH3:CCC;pH4:CCC;pH5:CCC;pH6:CCC;pH7:CCC;pH8:CCC;pH9:CCC;pH10:CCC +1UBQ,76,True,2.0,10.0,2;3;4;5;6;7;8;9;10,95.0,pH2:SSS;pH3:SSS;pH4:SSS;pH5:SSS;pH6:SSS;pH7:SSS;pH8:SSS;pH9:SSS;pH10:SSS +2CI2,65,True,2.0,10.0,2;3;4;5;6;7;8;9;10,76.0,pH2:SSS;pH3:SSS;pH4:SSS;pH5:SSS;pH6:SSS;pH7:SSS;pH8:SSS;pH9:SSS;pH10:SSS diff --git a/validation/published_anchoring_ph298.csv b/validation/published_anchoring_ph298.csv new file mode 100644 index 0000000000000000000000000000000000000000..86ce239fd24e6afc210d210f34493904394acb4f --- /dev/null +++ b/validation/published_anchoring_ph298.csv @@ -0,0 +1,5 @@ +pdb,n_res,native_7_298,ph_lo,ph_hi,stable_ph,tm_pub,per_condition +2LYZ,129,True,2.0,10.0,2;3;4;5;6;7;8;9;10,75.0,pH2:SSS;pH3:SSS;pH4:SSS;pH5:SSS;pH6:SSS;pH7:SSS;pH8:SCS;pH9:SSS;pH10:SSS +7RSA,124,False,,,,63.0,pH2:CCC;pH3:CCC;pH4:CCC;pH5:CCC;pH6:CCC;pH7:CCC;pH8:CCC;pH9:CCC;pH10:CCC +1UBQ,76,True,2.0,10.0,2;3;4;5;6;7;8;9;10,95.0,pH2:SSS;pH3:SSS;pH4:SSS;pH5:SSS;pH6:SSS;pH7:SSS;pH8:SSS;pH9:SSS;pH10:SSS +2CI2,65,True,2.0,10.0,2;3;4;5;6;7;8;9;10,76.0,pH2:SSS;pH3:SSS;pH4:SSS;pH5:SSS;pH6:SSS;pH7:SSS;pH8:SSS;pH9:SSS;pH10:SSS